Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/522447/Gau-24614.inp" -scrdir="/scratch/webmo-13362/522447/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24615. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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,CalcFC,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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=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(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/5=1,7=10,11=1,18=20,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C8H18OBr(-1) TS cis 2-bromoheptane ---------------------------------- 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 14 A16 15 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 1 B22 2 A21 3 D20 0 C 23 B23 1 A22 2 D21 0 H 24 B24 23 A23 1 D22 0 H 24 B25 23 A24 25 D23 0 H 24 B26 23 A25 25 D24 0 Br 1 B27 2 A26 3 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 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.1 B18 1.09989 B19 1.09851 B20 1.10126 B21 2.81393 B22 3.59695 B23 1.36983 B24 1.11852 B25 1.11811 B26 1.12273 B27 5.05922 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 115.43215 A13 109.47122 A14 109.47122 A15 109.47122 A16 114.52009 A17 111.61776 A18 110.20867 A19 109.05368 A20 143.55738 A21 135.33519 A22 119.1398 A23 114.63471 A24 114.09978 A25 113.5123 A26 115.82148 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 40.84718 D12 -180. D13 -60. D14 60. D15 38.09559 D16 58.36598 D17 -58.5579 D18 57.60863 D19 -126.26122 D20 -93.70899 D21 -43.15055 D22 66.68042 D23 121.12553 D24 -119.85334 D25 164.44063 3 tetrahedral angles replaced. Add virtual bond connecting atoms H22 and C12 Dist= 2.54D+00. Add virtual bond connecting atoms O23 and H22 Dist= 2.77D+00. Add virtual bond connecting atoms H27 and H17 Dist= 2.64D+00. Add virtual bond connecting atoms Br28 and C13 Dist= 4.50D+00. Add virtual bond connecting atoms Br28 and H16 Dist= 4.66D+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) 1.346 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.54 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.1 calculate D2E/DX2 analytically ! ! R19 R(13,28) 2.3804 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.09 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.09 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.09 calculate D2E/DX2 analytically ! ! R23 R(16,28) 2.4675 calculate D2E/DX2 analytically ! ! R24 R(17,27) 1.3972 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.466 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.3698 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.1185 calculate D2E/DX2 analytically ! ! R28 R(24,26) 1.1181 calculate D2E/DX2 analytically ! ! R29 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) 98.0964 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 111.511 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 94.3852 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 122.7289 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 115.4322 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 117.9305 calculate D2E/DX2 analytically ! ! A33 A(12,13,28) 115.569 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 114.5201 calculate D2E/DX2 analytically ! ! A35 A(14,13,28) 80.9643 calculate D2E/DX2 analytically ! ! A36 A(18,13,28) 106.4105 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 109.4712 calculate D2E/DX2 analytically ! ! A43 A(14,16,28) 85.8397 calculate D2E/DX2 analytically ! ! A44 A(14,17,27) 158.9881 calculate D2E/DX2 analytically ! ! A45 A(12,22,23) 160.9124 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 102.7462 calculate D2E/DX2 analytically ! ! A47 A(23,24,25) 114.6347 calculate D2E/DX2 analytically ! ! A48 A(23,24,26) 114.0998 calculate D2E/DX2 analytically ! ! A49 A(23,24,27) 113.5123 calculate D2E/DX2 analytically ! ! A50 A(25,24,26) 104.9934 calculate D2E/DX2 analytically ! ! A51 A(25,24,27) 104.3956 calculate D2E/DX2 analytically ! ! A52 A(26,24,27) 104.0742 calculate D2E/DX2 analytically ! ! A53 A(17,27,24) 153.4828 calculate D2E/DX2 analytically ! ! A54 A(13,28,16) 52.9607 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) -71.7098 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) 165.2274 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) 49.4574 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) 40.8472 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,18) -178.5981 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,28) -51.1433 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) 171.541 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) -47.9042 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,28) 79.5505 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) -60.6469 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,18) 79.9078 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,28) -152.6375 calculate D2E/DX2 analytically ! ! D46 D(9,12,22,23) 110.9051 calculate D2E/DX2 analytically ! ! D47 D(13,12,22,23) -130.4633 calculate D2E/DX2 analytically ! ! D48 D(19,12,22,23) -11.3561 calculate D2E/DX2 analytically ! ! D49 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,16) -60.0 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,17) 60.0 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,15) 38.0956 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,16) 158.0956 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -81.9044 calculate D2E/DX2 analytically ! ! D55 D(28,13,14,15) -65.9022 calculate D2E/DX2 analytically ! ! D56 D(28,13,14,16) 54.0978 calculate D2E/DX2 analytically ! ! D57 D(28,13,14,17) 174.0978 calculate D2E/DX2 analytically ! ! D58 D(12,13,28,16) 88.9505 calculate D2E/DX2 analytically ! ! D59 D(14,13,28,16) -25.0009 calculate D2E/DX2 analytically ! ! D60 D(18,13,28,16) -138.0325 calculate D2E/DX2 analytically ! ! D61 D(13,14,16,28) -50.6932 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,28) 69.3068 calculate D2E/DX2 analytically ! ! D63 D(17,14,16,28) -170.6932 calculate D2E/DX2 analytically ! ! D64 D(13,14,17,27) -5.3506 calculate D2E/DX2 analytically ! ! D65 D(15,14,17,27) -125.3506 calculate D2E/DX2 analytically ! ! D66 D(16,14,17,27) 114.6494 calculate D2E/DX2 analytically ! ! D67 D(14,16,28,13) 36.2466 calculate D2E/DX2 analytically ! ! D68 D(14,17,27,24) -8.4512 calculate D2E/DX2 analytically ! ! D69 D(12,22,23,24) 170.7602 calculate D2E/DX2 analytically ! ! D70 D(22,23,24,25) 114.4722 calculate D2E/DX2 analytically ! ! D71 D(22,23,24,26) -124.4023 calculate D2E/DX2 analytically ! ! D72 D(22,23,24,27) -5.3812 calculate D2E/DX2 analytically ! ! D73 D(23,24,27,17) -6.2085 calculate D2E/DX2 analytically ! ! D74 D(25,24,27,17) -131.7279 calculate D2E/DX2 analytically ! ! D75 D(26,24,27,17) 118.4129 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= 168 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 -3.589641 1.278184 -2.163734 15 1 0 -4.502693 1.353822 -2.754255 16 1 0 -3.835399 0.943276 -1.155994 17 1 0 -3.106807 2.254176 -2.114620 18 1 0 -2.625812 0.295010 -3.922160 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 -0.988651 1.347796 -2.263669 23 8 0 -0.163566 2.523212 -2.558267 24 6 0 -1.050620 3.557709 -2.419076 25 1 0 -0.826530 4.253291 -1.572294 26 1 0 -1.130414 4.215054 -3.320022 27 1 0 -2.105344 3.221276 -2.232298 28 35 0 -4.387192 -1.221573 -2.203638 --------------------------------------------------------------------- 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 4.381897 5.309152 6.717459 7.444104 7.179904 15 H 5.449128 6.363169 7.791881 8.499180 8.242422 16 H 4.115383 4.778303 6.264067 6.877885 6.781042 17 H 4.382371 5.295341 6.599940 7.332751 7.155392 18 H 4.729192 6.061651 7.287055 8.204666 7.455913 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 2.813927 4.148580 5.191167 6.134590 5.521807 23 O 3.596954 4.809782 5.559367 6.502812 5.950841 24 C 4.428660 5.420528 6.283516 7.105756 6.849351 25 H 4.609310 5.330867 6.071292 6.784173 6.767715 26 H 5.483344 6.526786 7.349624 8.184860 7.882756 27 H 4.448847 5.384104 6.467699 7.236122 7.069477 28 Br 5.059221 5.891023 7.344016 8.017005 7.537208 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 6.855223 5.084854 5.508764 2.969533 3.305884 15 H 7.944105 6.119105 6.496058 4.002158 4.199716 16 H 6.528506 4.482049 4.837221 2.664801 2.774050 17 H 6.571756 4.948878 5.693207 3.202086 3.823428 18 H 7.382007 6.203154 6.286868 3.536639 3.877397 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 5.067637 4.207715 4.738076 2.172886 3.143386 23 O 5.141838 4.763057 5.618241 3.422421 4.481237 24 C 5.855031 5.102388 6.208328 4.010202 5.024566 25 H 5.542191 4.845851 6.199438 4.404358 5.433126 26 H 6.868066 6.217642 7.313018 5.020917 6.003693 27 H 6.208053 4.993110 6.021123 3.677353 4.561085 28 Br 7.816710 5.992949 5.623264 3.589881 3.106690 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 2.560614 2.522873 1.540000 0.000000 15 H 3.612849 3.435408 2.163046 1.090000 0.000000 16 H 2.084846 2.789766 2.163046 1.090000 1.779963 17 H 2.612580 2.789766 2.163046 1.090000 1.779963 18 H 3.795452 2.186658 1.100000 2.233307 2.451075 19 H 3.084024 1.099889 2.111412 3.476752 4.262658 20 H 2.514860 2.727078 4.050864 4.514185 5.592012 21 H 3.067950 2.795007 4.191294 5.010818 6.027182 22 H 2.317282 1.345991 2.047615 2.603840 3.548126 23 O 3.392648 2.773141 3.357497 3.666570 4.498211 24 C 3.603774 3.518896 3.675592 3.421704 4.109291 25 H 3.834120 4.262515 4.553488 4.103150 4.828885 26 H 4.647757 4.321173 4.255400 4.001251 4.458588 27 H 3.108549 3.240281 3.060188 2.446108 3.083359 28 Br 3.747563 3.273589 2.380399 2.624208 2.636130 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 3.087884 2.708669 0.000000 19 H 3.755029 3.825716 2.497573 0.000000 20 H 4.442011 4.264178 4.785438 3.062242 0.000000 21 H 4.822196 5.130791 4.919852 2.608399 1.758705 22 H 3.081324 2.308750 2.557195 2.149951 2.469694 23 O 4.236145 2.988623 3.589950 3.358398 2.817932 24 C 4.023137 2.453528 3.922460 4.339043 3.722315 25 H 4.492527 3.080624 4.942395 5.124615 3.829679 26 H 4.764923 3.033838 4.238577 5.052088 4.749256 27 H 3.056273 1.397161 3.418999 4.211467 3.987824 28 Br 2.467510 3.705151 2.890641 3.622459 5.656606 21 22 23 24 25 21 H 0.000000 22 H 3.312890 0.000000 23 O 4.114540 1.465999 0.000000 24 C 5.149012 2.216237 1.369826 0.000000 25 H 5.452225 2.991017 2.098770 1.118522 0.000000 26 H 6.128876 3.058946 2.092223 1.118111 1.774362 27 H 5.235521 2.181264 2.089030 1.122727 1.770883 28 Br 5.288608 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 -2.332981 -0.756278 0.426692 2 6 0 -3.123827 -1.638023 -0.546960 3 6 0 -4.586045 -1.837479 -0.133861 4 1 0 -5.124436 -2.469085 -0.850447 5 1 0 -4.657270 -2.315694 0.851218 6 1 0 -5.113491 -0.877247 -0.073065 7 1 0 -3.086534 -1.191586 -1.551335 8 1 0 -2.631362 -2.617701 -0.632144 9 6 0 -0.865668 -0.556475 0.025096 10 1 0 -0.348863 -1.527952 -0.018173 11 1 0 -0.826572 -0.145538 -0.995588 12 6 0 -0.120114 0.381791 0.970984 13 6 0 1.205796 0.802721 0.585391 14 6 0 1.383874 1.143882 -0.905749 15 1 0 2.414564 1.447923 -1.088336 16 1 0 1.151474 0.266598 -1.509457 17 1 0 0.711627 1.958595 -1.174870 18 1 0 1.758155 1.459872 1.273179 19 1 0 -0.140880 0.013163 2.007052 20 1 0 -2.804048 0.232471 0.511468 21 1 0 -2.375474 -1.203351 1.432220 22 1 0 -0.706795 1.533884 0.596578 23 8 0 -1.532882 2.744353 0.635277 24 6 0 -1.147960 3.409328 -0.498772 25 1 0 -1.947754 3.510394 -1.274147 26 1 0 -0.788216 4.452200 -0.316631 27 1 0 -0.295848 2.917060 -1.039228 28 35 0 2.702752 -0.945589 -0.021927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8838238 0.3915205 0.2906444 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 796.3113045259 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= 7.46D-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= 13457772. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1421 478. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 4.86D-15 for 1301 1281. Error on total polarization charges = 0.01237 SCF Done: E(RB3LYP) = -2962.64543972 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 0.19722058D+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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=218439509. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 8.91D-02 1.33D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 5.04D-03 1.68D-02. 81 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 2.80D-05 7.20D-04. 81 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 4.77D-08 2.28D-05. 81 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 4.24D-11 6.71D-07. 42 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 3.21D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 447 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82827 -61.79055 -56.30981 -56.30798 -56.30785 Alpha occ. eigenvalues -- -19.03523 -10.22628 -10.17776 -10.17055 -10.16624 Alpha occ. eigenvalues -- -10.16535 -10.16376 -10.15856 -10.15665 -8.50097 Alpha occ. eigenvalues -- -6.45033 -6.44447 -6.44409 -2.56673 -2.56524 Alpha occ. eigenvalues -- -2.56497 -2.56030 -2.56029 -0.89343 -0.80205 Alpha occ. eigenvalues -- -0.77312 -0.72128 -0.67430 -0.65772 -0.61342 Alpha occ. eigenvalues -- -0.59884 -0.56650 -0.52569 -0.47065 -0.44902 Alpha occ. eigenvalues -- -0.44514 -0.41711 -0.40116 -0.39569 -0.37920 Alpha occ. eigenvalues -- -0.37338 -0.36762 -0.35904 -0.35184 -0.34021 Alpha occ. eigenvalues -- -0.32603 -0.31986 -0.31060 -0.30232 -0.29830 Alpha occ. eigenvalues -- -0.24727 -0.23169 -0.21603 -0.17606 -0.16608 Alpha virt. eigenvalues -- -0.02045 0.10063 0.11156 0.12513 0.13902 Alpha virt. eigenvalues -- 0.14816 0.15380 0.16132 0.17482 0.18331 Alpha virt. eigenvalues -- 0.18449 0.18979 0.19050 0.20290 0.20485 Alpha virt. eigenvalues -- 0.20773 0.21945 0.22381 0.23274 0.24631 Alpha virt. eigenvalues -- 0.25966 0.27979 0.28864 0.31934 0.32835 Alpha virt. eigenvalues -- 0.33405 0.40578 0.47558 0.47941 0.50089 Alpha virt. eigenvalues -- 0.51017 0.51072 0.52039 0.53088 0.54085 Alpha virt. eigenvalues -- 0.55841 0.56092 0.57155 0.57811 0.59583 Alpha virt. eigenvalues -- 0.60098 0.61383 0.61901 0.64114 0.65307 Alpha virt. eigenvalues -- 0.65997 0.68725 0.70270 0.72371 0.73659 Alpha virt. eigenvalues -- 0.74865 0.77385 0.81419 0.81633 0.82653 Alpha virt. eigenvalues -- 0.85520 0.86736 0.87227 0.88085 0.88713 Alpha virt. eigenvalues -- 0.90254 0.91180 0.92317 0.92801 0.93236 Alpha virt. eigenvalues -- 0.93821 0.94526 0.96290 0.96502 0.97187 Alpha virt. eigenvalues -- 0.98430 0.98953 1.01052 1.03936 1.07906 Alpha virt. eigenvalues -- 1.11425 1.13467 1.13957 1.17752 1.21480 Alpha virt. eigenvalues -- 1.26611 1.30230 1.38960 1.40432 1.42668 Alpha virt. eigenvalues -- 1.46361 1.48578 1.53007 1.54161 1.55863 Alpha virt. eigenvalues -- 1.58110 1.59578 1.62144 1.64647 1.68123 Alpha virt. eigenvalues -- 1.73489 1.77529 1.81760 1.85455 1.85786 Alpha virt. eigenvalues -- 1.88166 1.90694 1.92657 1.94830 1.96418 Alpha virt. eigenvalues -- 1.98294 2.01248 2.03017 2.04808 2.07692 Alpha virt. eigenvalues -- 2.14967 2.15950 2.18579 2.19922 2.21398 Alpha virt. eigenvalues -- 2.23639 2.24717 2.26988 2.29499 2.30153 Alpha virt. eigenvalues -- 2.31357 2.37381 2.39439 2.42373 2.46251 Alpha virt. eigenvalues -- 2.47542 2.51878 2.52360 2.58674 2.62339 Alpha virt. eigenvalues -- 2.67937 2.71209 2.82781 2.87554 2.88760 Alpha virt. eigenvalues -- 3.90434 4.14791 4.24197 4.29087 4.30402 Alpha virt. eigenvalues -- 4.40619 4.44644 4.49950 4.61797 8.70712 Alpha virt. eigenvalues -- 73.37800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033302 0.380657 -0.042143 0.003991 -0.004364 -0.003612 2 C 0.380657 4.960298 0.370360 -0.027103 -0.034679 -0.034877 3 C -0.042143 0.370360 5.074380 0.370852 0.377089 0.377069 4 H 0.003991 -0.027103 0.370852 0.580769 -0.031549 -0.031513 5 H -0.004364 -0.034679 0.377089 -0.031549 0.579990 -0.032879 6 H -0.003612 -0.034877 0.377069 -0.031513 -0.032879 0.579030 7 H -0.040083 0.375785 -0.038752 -0.002683 0.005289 -0.004558 8 H -0.040131 0.374833 -0.039010 -0.002666 -0.004549 0.005336 9 C 0.376567 -0.036481 0.003502 -0.000126 0.000025 0.000037 10 H -0.041748 -0.002623 -0.000006 0.000003 0.000002 0.000005 11 H -0.039286 -0.003574 0.000046 0.000001 0.000008 0.000001 12 C -0.041922 0.003445 -0.000114 0.000001 0.000001 0.000000 13 C 0.004737 -0.000143 0.000001 -0.000000 0.000000 0.000000 14 C 0.000289 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H -0.000009 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000060 0.000012 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000018 -0.000002 0.000000 -0.000000 0.000000 0.000000 18 H -0.000095 0.000001 -0.000000 0.000000 0.000000 0.000000 19 H -0.004063 0.000073 0.000001 0.000000 -0.000001 0.000000 20 H 0.345532 -0.036338 -0.002787 -0.000022 -0.000387 0.004344 21 H 0.367622 -0.041203 -0.003066 -0.000030 0.004956 -0.000422 22 H -0.002636 0.000067 -0.000001 0.000000 0.000000 -0.000003 23 O -0.004576 0.000011 0.000000 0.000000 -0.000000 -0.000003 24 C 0.000049 -0.000004 -0.000000 0.000000 0.000000 0.000000 25 H 0.000248 -0.000006 0.000000 -0.000000 0.000000 0.000000 26 H -0.000016 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000174 0.000007 -0.000000 0.000000 0.000000 -0.000000 28 Br 0.000065 0.000006 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.040083 -0.040131 0.376567 -0.041748 -0.039286 -0.041922 2 C 0.375785 0.374833 -0.036481 -0.002623 -0.003574 0.003445 3 C -0.038752 -0.039010 0.003502 -0.000006 0.000046 -0.000114 4 H -0.002683 -0.002666 -0.000126 0.000003 0.000001 0.000001 5 H 0.005289 -0.004549 0.000025 0.000002 0.000008 0.000001 6 H -0.004558 0.005336 0.000037 0.000005 0.000001 0.000000 7 H 0.615246 -0.040804 -0.003863 -0.000442 0.005637 0.000040 8 H -0.040804 0.617740 -0.002360 0.004883 -0.000564 0.000010 9 C -0.003863 -0.002360 5.029177 0.361189 0.372620 0.350511 10 H -0.000442 0.004883 0.361189 0.619009 -0.040569 -0.039369 11 H 0.005637 -0.000564 0.372620 -0.040569 0.612841 -0.037759 12 C 0.000040 0.000010 0.350511 -0.039369 -0.037759 5.338026 13 C 0.000004 -0.000000 -0.037720 -0.007210 -0.008213 0.414208 14 C -0.000009 0.000000 -0.011553 -0.001748 0.006483 -0.053766 15 H 0.000000 0.000000 0.000443 -0.000030 0.000059 0.005264 16 H -0.000009 0.000003 0.001386 0.001830 0.000722 -0.006729 17 H 0.000000 -0.000000 -0.000534 0.000007 -0.000089 -0.006905 18 H -0.000000 -0.000000 0.004422 0.000014 -0.000053 -0.037740 19 H 0.000007 0.000001 -0.049023 -0.001779 0.005536 0.374574 20 H -0.005243 0.005558 -0.039329 0.005930 -0.004876 -0.000865 21 H 0.006125 -0.005665 -0.040179 -0.005455 0.005948 -0.003145 22 H 0.000007 -0.000005 -0.026589 0.002986 -0.004932 0.156478 23 O 0.000005 -0.000001 0.002621 -0.000044 0.000718 -0.085691 24 C 0.000001 0.000000 -0.000264 0.000004 0.000471 0.004894 25 H -0.000000 0.000000 -0.000058 -0.000004 0.000085 -0.000817 26 H 0.000000 -0.000000 0.000018 0.000000 0.000008 -0.000715 27 H -0.000001 0.000000 0.000102 0.000030 -0.000516 0.010608 28 Br 0.000001 -0.000006 -0.008651 0.015881 -0.001189 -0.030871 13 14 15 16 17 18 1 C 0.004737 0.000289 -0.000009 -0.000060 0.000018 -0.000095 2 C -0.000143 0.000000 -0.000000 0.000012 -0.000002 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 0.000004 -0.000009 0.000000 -0.000009 0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 0.000003 -0.000000 -0.000000 9 C -0.037720 -0.011553 0.000443 0.001386 -0.000534 0.004422 10 H -0.007210 -0.001748 -0.000030 0.001830 0.000007 0.000014 11 H -0.008213 0.006483 0.000059 0.000722 -0.000089 -0.000053 12 C 0.414208 -0.053766 0.005264 -0.006729 -0.006905 -0.037740 13 C 5.017131 0.366628 -0.029866 -0.035023 -0.045441 0.366068 14 C 0.366628 5.246887 0.376049 0.389461 0.324768 -0.045133 15 H -0.029866 0.376049 0.565518 -0.026998 -0.030135 -0.003836 16 H -0.035023 0.389461 -0.026998 0.545082 -0.033984 0.004385 17 H -0.045441 0.324768 -0.030135 -0.033984 0.620689 0.000455 18 H 0.366068 -0.045133 -0.003836 0.004385 0.000455 0.563483 19 H -0.044731 0.006061 -0.000171 -0.000053 -0.000058 -0.005153 20 H 0.000070 0.000010 -0.000000 0.000020 -0.000036 -0.000004 21 H -0.000023 0.000003 0.000000 -0.000004 -0.000000 -0.000003 22 H -0.022987 -0.002026 -0.000214 -0.000592 0.008734 -0.001062 23 O -0.005540 0.001630 -0.000014 -0.000089 0.003242 0.000376 24 C 0.001644 -0.014956 0.000365 0.000405 -0.012829 -0.000066 25 H 0.000022 0.000689 -0.000009 -0.000047 0.000715 0.000007 26 H -0.000578 0.001050 -0.000039 -0.000010 0.000979 -0.000028 27 H 0.006162 -0.027689 0.000779 0.001214 0.001864 0.000174 28 Br 0.100455 -0.102121 -0.008484 -0.016201 0.013309 -0.014833 19 20 21 22 23 24 1 C -0.004063 0.345532 0.367622 -0.002636 -0.004576 0.000049 2 C 0.000073 -0.036338 -0.041203 0.000067 0.000011 -0.000004 3 C 0.000001 -0.002787 -0.003066 -0.000001 0.000000 -0.000000 4 H 0.000000 -0.000022 -0.000030 0.000000 0.000000 0.000000 5 H -0.000001 -0.000387 0.004956 0.000000 -0.000000 0.000000 6 H 0.000000 0.004344 -0.000422 -0.000003 -0.000003 0.000000 7 H 0.000007 -0.005243 0.006125 0.000007 0.000005 0.000001 8 H 0.000001 0.005558 -0.005665 -0.000005 -0.000001 0.000000 9 C -0.049023 -0.039329 -0.040179 -0.026589 0.002621 -0.000264 10 H -0.001779 0.005930 -0.005455 0.002986 -0.000044 0.000004 11 H 0.005536 -0.004876 0.005948 -0.004932 0.000718 0.000471 12 C 0.374574 -0.000865 -0.003145 0.156478 -0.085691 0.004894 13 C -0.044731 0.000070 -0.000023 -0.022987 -0.005540 0.001644 14 C 0.006061 0.000010 0.000003 -0.002026 0.001630 -0.014956 15 H -0.000171 -0.000000 0.000000 -0.000214 -0.000014 0.000365 16 H -0.000053 0.000020 -0.000004 -0.000592 -0.000089 0.000405 17 H -0.000058 -0.000036 -0.000000 0.008734 0.003242 -0.012829 18 H -0.005153 -0.000004 -0.000003 -0.001062 0.000376 -0.000066 19 H 0.605328 0.000005 0.004817 -0.007252 0.000010 0.000141 20 H 0.000005 0.620441 -0.038419 0.000614 0.015163 -0.000129 21 H 0.004817 -0.038419 0.629623 -0.000096 0.000079 -0.000000 22 H -0.007252 0.000614 -0.000096 0.529166 0.136276 -0.015967 23 O 0.000010 0.015163 0.000079 0.136276 8.497155 0.297487 24 C 0.000141 -0.000129 -0.000000 -0.015967 0.297487 4.887688 25 H -0.000004 -0.000735 -0.000001 0.004134 -0.052678 0.338677 26 H 0.000004 0.000080 0.000000 0.004230 -0.051721 0.342004 27 H -0.000058 0.000229 -0.000001 -0.034371 -0.060382 0.327564 28 Br -0.000735 -0.000009 0.000003 0.001693 -0.000040 -0.000046 25 26 27 28 1 C 0.000248 -0.000016 -0.000174 0.000065 2 C -0.000006 0.000000 0.000007 0.000006 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 0.000000 -0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000001 0.000001 8 H 0.000000 -0.000000 0.000000 -0.000006 9 C -0.000058 0.000018 0.000102 -0.008651 10 H -0.000004 0.000000 0.000030 0.015881 11 H 0.000085 0.000008 -0.000516 -0.001189 12 C -0.000817 -0.000715 0.010608 -0.030871 13 C 0.000022 -0.000578 0.006162 0.100455 14 C 0.000689 0.001050 -0.027689 -0.102121 15 H -0.000009 -0.000039 0.000779 -0.008484 16 H -0.000047 -0.000010 0.001214 -0.016201 17 H 0.000715 0.000979 0.001864 0.013309 18 H 0.000007 -0.000028 0.000174 -0.014833 19 H -0.000004 0.000004 -0.000058 -0.000735 20 H -0.000735 0.000080 0.000229 -0.000009 21 H -0.000001 0.000000 -0.000001 0.000003 22 H 0.004134 0.004230 -0.034371 0.001693 23 O -0.052678 -0.051721 -0.060382 -0.000040 24 C 0.338677 0.342004 0.327564 -0.000046 25 H 0.797997 -0.074747 -0.064305 0.000000 26 H -0.074747 0.788706 -0.063006 -0.000001 27 H -0.064305 -0.063006 0.822666 0.000096 28 Br 0.000000 -0.000001 0.000096 35.611461 Mulliken charges: 1 1 C -0.248158 2 C -0.248521 3 C -0.447422 4 H 0.140075 5 H 0.141047 6 H 0.142044 7 H 0.128300 8 H 0.127396 9 C -0.245892 10 H 0.129255 11 H 0.130433 12 C -0.311652 13 C -0.039655 14 C -0.461008 15 H 0.151327 16 H 0.175280 17 H 0.155231 18 H 0.168621 19 H 0.116520 20 H 0.131183 21 H 0.118535 22 H 0.274346 23 O -0.693995 24 C -0.157134 25 H 0.050835 26 H 0.053781 27 H 0.079009 28 Br -0.559780 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001560 2 C 0.007175 3 C -0.024256 9 C 0.013796 12 C 0.079214 13 C 0.128966 14 C 0.020829 23 O -0.693995 24 C 0.026491 28 Br -0.559780 APT charges: 1 1 C -0.740397 2 C -0.606543 3 C -1.605577 4 H 0.750314 5 H 0.452936 6 H 0.404269 7 H 0.295330 8 H 0.336265 9 C -0.580848 10 H 0.302232 11 H 0.283595 12 C -0.612731 13 C -0.442057 14 C -0.989308 15 H 0.560935 16 H 0.251854 17 H 0.335150 18 H 0.578569 19 H 0.391456 20 H 0.318999 21 H 0.389477 22 H 0.320904 23 O -0.680519 24 C -0.984835 25 H 0.350796 26 H 0.458529 27 H 0.049722 28 Br -0.588517 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031920 2 C 0.025052 3 C 0.001943 9 C 0.004979 12 C 0.099629 13 C 0.136512 14 C 0.158630 23 O -0.680519 24 C -0.125788 28 Br -0.588517 Electronic spatial extent (au): = 3715.5268 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7279 Y= -4.2134 Z= -1.7326 Tot= 4.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.7072 YY= -107.2768 ZZ= -82.8647 XY= 22.0232 XZ= 3.4776 YZ= -4.2420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4243 YY= -6.9939 ZZ= 17.4182 XY= 22.0232 XZ= 3.4776 YZ= -4.2420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.2235 YYY= -95.4109 ZZZ= 2.2045 XYY= 58.3492 XXY= -4.2805 XXZ= -6.4694 XZZ= 28.3642 YZZ= -15.0230 YYZ= -11.4401 XYZ= 11.1444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3130.8497 YYYY= -1726.5155 ZZZZ= -288.4108 XXXY= 6.8937 XXXZ= 2.6317 YYYX= 47.1929 YYYZ= -18.8438 ZZZX= -2.0027 ZZZY= 7.0428 XXYY= -810.4729 XXZZ= -534.7391 YYZZ= -315.4351 XXYZ= -1.4856 YYXZ= 19.1148 ZZXY= -9.5280 N-N= 7.963113045259D+02 E-N=-8.651891750143D+03 KE= 2.943255249169D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 234.814 -64.659 203.070 -14.793 4.592 146.747 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 0.000405546 -0.000947346 -0.001220716 2 6 -0.000247350 0.000198892 0.000042560 3 6 0.000075459 -0.000003536 -0.000155767 4 1 -0.000050115 0.000002514 -0.000060688 5 1 -0.000015491 0.000001396 0.000004060 6 1 0.000004448 -0.000005736 0.000008858 7 1 -0.000001113 -0.000030408 -0.000029567 8 1 -0.000002923 0.000037959 -0.000063864 9 6 -0.000444464 -0.001611778 0.004163276 10 1 -0.000130771 -0.000638881 0.000450782 11 1 0.003180795 -0.002626030 0.000997887 12 6 -0.024527268 0.005892610 0.000876100 13 6 -0.010800181 0.019052547 0.025154785 14 6 0.006393637 0.011590127 -0.009878200 15 1 -0.001199401 0.003364309 0.002670890 16 1 -0.001382478 0.007499435 -0.002765034 17 1 -0.007401791 -0.002827371 0.000240779 18 1 -0.002680372 -0.009544619 0.007442472 19 1 0.010098560 0.012708405 -0.002792617 20 1 -0.000342565 0.000485479 0.000400957 21 1 0.000103675 0.000100868 0.000050514 22 1 0.031737196 -0.012460199 -0.020743966 23 8 -0.011543856 -0.019037850 0.007453878 24 6 -0.008789783 0.010790796 0.002056074 25 1 0.000828470 0.000859257 -0.000247287 26 1 0.001648086 0.000698222 -0.000110485 27 1 0.017144519 0.014860961 -0.002719622 28 35 -0.002060469 -0.038410023 -0.011226061 ------------------------------------------------------------------- Cartesian Forces: Max 0.038410023 RMS 0.009201610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022420958 RMS 0.005286368 Search for a saddle point. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05030 -0.00099 -0.00009 0.00060 0.00209 Eigenvalues --- 0.00226 0.00247 0.00268 0.00339 0.00673 Eigenvalues --- 0.00737 0.01161 0.02096 0.02276 0.02823 Eigenvalues --- 0.03030 0.03170 0.03219 0.03460 0.03616 Eigenvalues --- 0.03971 0.03974 0.04005 0.04118 0.04361 Eigenvalues --- 0.04516 0.04713 0.04720 0.05172 0.06204 Eigenvalues --- 0.06773 0.07037 0.07194 0.07335 0.07477 Eigenvalues --- 0.07822 0.08109 0.08621 0.09877 0.10471 Eigenvalues --- 0.11237 0.11334 0.11773 0.12486 0.12956 Eigenvalues --- 0.13432 0.13591 0.13852 0.14565 0.16057 Eigenvalues --- 0.16138 0.18915 0.19646 0.22592 0.22951 Eigenvalues --- 0.26168 0.27237 0.27579 0.27750 0.28351 Eigenvalues --- 0.29265 0.30806 0.31489 0.32089 0.32222 Eigenvalues --- 0.32390 0.32830 0.33196 0.33297 0.33325 Eigenvalues --- 0.33438 0.33507 0.33692 0.33716 0.34474 Eigenvalues --- 0.35172 0.38573 0.42647 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72202 0.47350 0.37463 -0.11234 -0.10018 D63 A35 D61 A53 A27 1 -0.08808 -0.08413 -0.08375 -0.06745 -0.06412 RFO step: Lambda0=3.248754139D-04 Lambda=-4.05985068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05876503 RMS(Int)= 0.00590622 Iteration 2 RMS(Cart)= 0.00766301 RMS(Int)= 0.00086671 Iteration 3 RMS(Cart)= 0.00013797 RMS(Int)= 0.00085679 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00085679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89746 -0.00026 0.00000 0.00003 0.00003 2.89748 R2 2.89949 -0.00045 0.00000 -0.00025 -0.00025 2.89924 R3 2.07588 0.00008 0.00000 -0.00019 -0.00019 2.07568 R4 2.08107 -0.00005 0.00000 0.00008 0.00008 2.08115 R5 2.89598 -0.00005 0.00000 0.00006 0.00006 2.89604 R6 2.07824 -0.00003 0.00000 0.00006 0.00006 2.07830 R7 2.07831 -0.00006 0.00000 0.00006 0.00006 2.07837 R8 2.07206 -0.00006 0.00000 0.00002 0.00002 2.07208 R9 2.07366 -0.00001 0.00000 0.00002 0.00002 2.07368 R10 2.07349 0.00001 0.00000 0.00003 0.00003 2.07352 R11 2.08104 0.00072 0.00000 0.00018 0.00018 2.08122 R12 2.08058 -0.00333 0.00000 -0.00260 -0.00260 2.07798 R13 2.88510 0.00478 0.00000 0.00706 0.00706 2.89216 R14 2.72796 -0.00003 0.00000 -0.00128 -0.00012 2.72783 R15 2.07849 -0.00337 0.00000 -0.00472 -0.00472 2.07376 R16 2.54355 -0.01046 0.00000 -0.06948 -0.06988 2.47367 R17 2.91018 -0.00521 0.00000 -0.01991 -0.01953 2.89065 R18 2.07870 -0.00772 0.00000 -0.00987 -0.00987 2.06883 R19 4.49830 0.00815 0.00000 -0.02650 -0.02638 4.47192 R20 2.05980 -0.00021 0.00000 0.00166 0.00166 2.06146 R21 2.05980 -0.00074 0.00000 -0.00055 -0.00070 2.05910 R22 2.05980 0.01210 0.00000 0.00961 0.00981 2.06961 R23 4.66292 0.02242 0.00000 0.15879 0.15865 4.82157 R24 2.64025 0.01900 0.00000 0.14869 0.14874 2.78899 R25 2.77034 -0.01354 0.00000 -0.04536 -0.04562 2.72472 R26 2.58860 0.01229 0.00000 0.01040 0.00957 2.59816 R27 2.11370 0.00050 0.00000 -0.00124 -0.00124 2.11246 R28 2.11292 0.00039 0.00000 0.00122 0.00122 2.11414 R29 2.12165 -0.00414 0.00000 -0.00724 -0.00747 2.11417 A1 1.98443 -0.00014 0.00000 -0.00009 -0.00009 1.98434 A2 1.92350 -0.00018 0.00000 -0.00063 -0.00064 1.92287 A3 1.90335 0.00003 0.00000 0.00006 0.00006 1.90340 A4 1.88923 -0.00007 0.00000 -0.00258 -0.00258 1.88665 A5 1.90578 0.00024 0.00000 0.00077 0.00077 1.90655 A6 1.85292 0.00014 0.00000 0.00268 0.00268 1.85560 A7 1.97775 -0.00032 0.00000 -0.00042 -0.00042 1.97733 A8 1.90605 0.00008 0.00000 -0.00038 -0.00038 1.90566 A9 1.90762 0.00007 0.00000 0.00105 0.00105 1.90868 A10 1.90855 0.00011 0.00000 -0.00016 -0.00016 1.90839 A11 1.90942 0.00013 0.00000 0.00011 0.00011 1.90953 A12 1.85010 -0.00005 0.00000 -0.00018 -0.00018 1.84992 A13 1.94691 -0.00007 0.00000 0.00026 0.00026 1.94716 A14 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A15 1.93874 0.00003 0.00000 -0.00015 -0.00015 1.93859 A16 1.87945 0.00003 0.00000 -0.00003 -0.00003 1.87941 A17 1.87998 0.00001 0.00000 -0.00004 -0.00004 1.87994 A18 1.87595 -0.00000 0.00000 -0.00006 -0.00006 1.87589 A19 1.92218 0.00082 0.00000 0.00243 0.00243 1.92461 A20 1.90203 -0.00093 0.00000 -0.00275 -0.00274 1.89929 A21 1.96586 -0.00281 0.00000 -0.00502 -0.00503 1.96084 A22 1.85061 -0.00039 0.00000 0.00075 0.00075 1.85135 A23 1.91486 0.00064 0.00000 0.00132 0.00132 1.91618 A24 1.90460 0.00282 0.00000 0.00361 0.00360 1.90820 A25 2.05132 0.00371 0.00000 0.00047 -0.00048 2.05084 A26 1.94810 -0.00186 0.00000 -0.00004 -0.00006 1.94803 A27 1.71211 0.00588 0.00000 0.01755 0.01511 1.72722 A28 1.94623 0.00027 0.00000 0.00240 0.00281 1.94905 A29 1.64733 0.00438 0.00000 0.06489 0.06649 1.71382 A30 2.14202 -0.01172 0.00000 -0.08340 -0.08304 2.05898 A31 2.01467 0.00743 0.00000 0.03066 0.03212 2.04679 A32 2.05828 -0.00447 0.00000 -0.02051 -0.02125 2.03703 A33 2.01706 -0.00569 0.00000 -0.02643 -0.03012 1.98694 A34 1.99875 -0.00267 0.00000 -0.00160 -0.00222 1.99653 A35 1.41309 0.01305 0.00000 0.07056 0.07150 1.48460 A36 1.85721 -0.00382 0.00000 -0.03403 -0.03530 1.82191 A37 1.91063 0.00297 0.00000 0.00740 0.00806 1.91870 A38 1.91063 -0.01023 0.00000 -0.02089 -0.02138 1.88926 A39 1.91063 0.00278 0.00000 -0.00022 -0.00116 1.90947 A40 1.91063 -0.00047 0.00000 -0.00861 -0.00879 1.90184 A41 1.91063 -0.00070 0.00000 0.00538 0.00463 1.91527 A42 1.91063 0.00565 0.00000 0.01694 0.01851 1.92914 A43 1.49819 0.00942 0.00000 0.00475 0.00410 1.50229 A44 2.77487 -0.00457 0.00000 -0.05697 -0.05868 2.71619 A45 2.80845 0.01115 0.00000 0.06837 0.07069 2.87914 A46 1.79326 0.01564 0.00000 0.04958 0.04572 1.83898 A47 2.00075 0.00091 0.00000 -0.00615 -0.00523 1.99553 A48 1.99142 -0.00066 0.00000 0.00040 0.00076 1.99217 A49 1.98116 -0.00347 0.00000 0.00300 0.00034 1.98150 A50 1.83248 -0.00082 0.00000 -0.00251 -0.00257 1.82991 A51 1.82205 0.00186 0.00000 0.00208 0.00293 1.82497 A52 1.81644 0.00266 0.00000 0.00381 0.00454 1.82098 A53 2.67878 -0.00661 0.00000 0.01405 0.01160 2.69038 A54 0.92434 -0.00815 0.00000 -0.02728 -0.02780 0.89654 D1 3.13656 0.00019 0.00000 0.00096 0.00096 3.13752 D2 -1.01454 0.00017 0.00000 0.00019 0.00019 -1.01435 D3 1.00221 0.00019 0.00000 0.00034 0.00034 1.00255 D4 -1.02203 -0.00013 0.00000 -0.00292 -0.00292 -1.02495 D5 1.11006 -0.00015 0.00000 -0.00369 -0.00369 1.10637 D6 3.12681 -0.00013 0.00000 -0.00354 -0.00354 3.12327 D7 1.00546 -0.00004 0.00000 -0.00001 -0.00001 1.00545 D8 3.13755 -0.00007 0.00000 -0.00078 -0.00078 3.13676 D9 -1.12889 -0.00004 0.00000 -0.00063 -0.00063 -1.12952 D10 -1.04895 -0.00009 0.00000 -0.00962 -0.00962 -1.05857 D11 0.97425 -0.00063 0.00000 -0.00894 -0.00894 0.96531 D12 3.09048 0.00045 0.00000 -0.00957 -0.00956 3.08092 D13 3.09071 0.00028 0.00000 -0.00686 -0.00686 3.08385 D14 -1.16928 -0.00026 0.00000 -0.00617 -0.00617 -1.17545 D15 0.94695 0.00083 0.00000 -0.00680 -0.00680 0.94016 D16 1.08080 0.00003 0.00000 -0.00904 -0.00904 1.07176 D17 3.10400 -0.00051 0.00000 -0.00836 -0.00836 3.09564 D18 -1.06295 0.00057 0.00000 -0.00899 -0.00898 -1.07194 D19 3.13888 -0.00001 0.00000 -0.00214 -0.00214 3.13674 D20 -1.04661 -0.00002 0.00000 -0.00200 -0.00200 -1.04860 D21 1.04119 -0.00000 0.00000 -0.00216 -0.00216 1.03903 D22 1.00819 0.00003 0.00000 -0.00124 -0.00124 1.00695 D23 3.10589 0.00003 0.00000 -0.00110 -0.00110 3.10479 D24 -1.08950 0.00004 0.00000 -0.00126 -0.00126 -1.09076 D25 -1.01096 -0.00004 0.00000 -0.00099 -0.00099 -1.01195 D26 1.08674 -0.00005 0.00000 -0.00085 -0.00085 1.08590 D27 -3.10864 -0.00003 0.00000 -0.00101 -0.00101 -3.10965 D28 -2.98433 -0.00227 0.00000 -0.02893 -0.02933 -3.01366 D29 1.01868 -0.00436 0.00000 -0.03291 -0.03299 0.98569 D30 -1.25157 0.00686 0.00000 0.05554 0.05603 -1.19554 D31 1.15101 -0.00185 0.00000 -0.02951 -0.02991 1.12110 D32 -1.12917 -0.00393 0.00000 -0.03349 -0.03357 -1.16275 D33 2.88376 0.00729 0.00000 0.05496 0.05545 2.93921 D34 -0.86956 -0.00333 0.00000 -0.03319 -0.03360 -0.90316 D35 3.13344 -0.00541 0.00000 -0.03717 -0.03726 3.09618 D36 0.86319 0.00581 0.00000 0.05127 0.05176 0.91495 D37 0.71292 0.00760 0.00000 0.05080 0.05129 0.76421 D38 -3.11712 0.00709 0.00000 0.06266 0.06296 -3.05416 D39 -0.89262 -0.00910 0.00000 -0.03696 -0.03622 -0.92884 D40 2.99396 0.00870 0.00000 0.05366 0.05362 3.04758 D41 -0.83609 0.00818 0.00000 0.06552 0.06530 -0.77079 D42 1.38842 -0.00800 0.00000 -0.03410 -0.03388 1.35453 D43 -1.05849 -0.00220 0.00000 -0.00487 -0.00329 -1.06178 D44 1.39465 -0.00272 0.00000 0.00699 0.00838 1.40303 D45 -2.66403 -0.01890 0.00000 -0.09263 -0.09080 -2.75483 D46 1.93566 -0.00493 0.00000 -0.18611 -0.18614 1.74952 D47 -2.27701 0.00073 0.00000 -0.16951 -0.16795 -2.44496 D48 -0.19820 -0.00074 0.00000 -0.15312 -0.15360 -0.35180 D49 3.14159 -0.00039 0.00000 0.00496 0.00536 -3.13623 D50 -1.04720 -0.00541 0.00000 -0.01384 -0.01346 -1.06066 D51 1.04720 -0.00306 0.00000 -0.00602 -0.00459 1.04261 D52 0.66489 0.00101 0.00000 0.00162 0.00193 0.66682 D53 2.75929 -0.00402 0.00000 -0.01719 -0.01689 2.74239 D54 -1.42950 -0.00166 0.00000 -0.00937 -0.00802 -1.43752 D55 -1.15021 -0.00054 0.00000 0.00860 0.00936 -1.14085 D56 0.94419 -0.00557 0.00000 -0.01021 -0.00946 0.93472 D57 3.03858 -0.00321 0.00000 -0.00239 -0.00059 3.03799 D58 1.55248 0.01366 0.00000 0.07135 0.07069 1.62317 D59 -0.43635 -0.00026 0.00000 0.00641 0.00547 -0.43087 D60 -2.40912 -0.00096 0.00000 -0.01135 -0.01039 -2.41951 D61 -0.88476 0.00689 0.00000 0.04453 0.04411 -0.84065 D62 1.20963 0.00397 0.00000 0.03553 0.03593 1.24556 D63 -2.97916 0.00629 0.00000 0.04722 0.04755 -2.93161 D64 -0.09339 0.00284 0.00000 -0.01321 -0.01176 -0.10514 D65 -2.18778 -0.00208 0.00000 -0.02543 -0.02379 -2.21157 D66 2.00101 -0.00453 0.00000 -0.02855 -0.02739 1.97362 D67 0.63262 0.00039 0.00000 -0.00692 -0.00709 0.62553 D68 -0.14750 -0.00054 0.00000 -0.04351 -0.04125 -0.18875 D69 2.98033 -0.00359 0.00000 -0.01574 -0.01373 2.96660 D70 1.99792 0.00053 0.00000 0.15271 0.15233 2.15025 D71 -2.17123 -0.00039 0.00000 0.14469 0.14530 -2.02593 D72 -0.09392 0.00004 0.00000 0.15229 0.15215 0.05823 D73 -0.10836 0.00105 0.00000 -0.06362 -0.06296 -0.17132 D74 -2.29909 0.00074 0.00000 -0.05925 -0.05870 -2.35778 D75 2.06670 0.00000 0.00000 -0.05864 -0.05861 2.00809 Item Value Threshold Converged? Maximum Force 0.022421 0.000015 NO RMS Force 0.005286 0.000010 NO Maximum Displacement 0.295416 0.000060 NO RMS Displacement 0.064833 0.000040 NO Predicted change in Energy=-1.903014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004257 0.003005 0.012812 2 6 0 0.010338 -0.028996 1.545691 3 6 0 1.423649 -0.036493 2.138239 4 1 0 1.400997 -0.054540 3.234355 5 1 0 1.989084 -0.914794 1.802037 6 1 0 1.985173 0.854578 1.830569 7 1 0 -0.541437 0.841001 1.930639 8 1 0 -0.537973 -0.915275 1.897082 9 6 0 -1.414905 0.005015 -0.590410 10 1 0 -1.958030 -0.906033 -0.293857 11 1 0 -1.980409 0.847897 -0.167423 12 6 0 -1.395175 0.122980 -2.116193 13 6 0 -2.660863 0.298720 -2.787655 14 6 0 -3.647113 1.294528 -2.174827 15 1 0 -4.559843 1.328905 -2.771278 16 1 0 -3.893794 0.955376 -1.169136 17 1 0 -3.188274 2.288467 -2.143264 18 1 0 -2.641695 0.296806 -3.882263 19 1 0 -0.800161 -0.676401 -2.575769 20 1 0 0.524311 0.893878 -0.352501 21 1 0 0.552975 -0.866226 -0.370315 22 1 0 -0.956629 1.351963 -2.220055 23 8 0 -0.146219 2.530570 -2.401939 24 6 0 -1.034694 3.578216 -2.459962 25 1 0 -0.853769 4.378244 -1.700461 26 1 0 -1.047723 4.113278 -3.442383 27 1 0 -2.098250 3.271443 -2.297513 28 35 0 -4.277279 -1.335491 -2.224992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533282 0.000000 3 C 2.560844 1.532520 0.000000 4 H 3.515166 2.187732 1.096498 0.000000 5 H 2.831447 2.183069 1.097343 1.771276 0.000000 6 H 2.826172 2.182162 1.097259 1.771546 1.769607 7 H 2.160755 1.099789 2.162096 2.504939 3.082677 8 H 2.162999 1.099824 2.162956 2.507742 2.528844 9 C 1.534212 2.568151 3.937593 4.749913 4.261102 10 H 2.176608 2.833303 4.255226 4.945340 4.469068 11 H 2.156735 2.768894 4.205453 4.880614 4.768934 12 C 2.545920 3.925297 5.106016 6.039740 5.280409 13 C 3.871384 5.101039 6.407811 7.272421 6.645292 14 C 4.441193 5.382464 6.788725 7.520814 7.243154 15 H 5.501139 6.431692 7.859380 8.573981 8.296857 16 H 4.175225 4.856080 6.340168 6.960278 6.850815 17 H 4.473250 5.404641 6.708692 7.447810 7.254745 18 H 4.713173 6.049968 7.272177 8.192256 7.431242 19 H 2.792097 4.249997 5.251351 6.244145 5.196336 20 H 1.098405 2.172325 2.806811 3.812297 3.171575 21 H 1.101297 2.160205 2.781973 3.790992 2.604589 22 H 2.777120 4.125883 5.156381 6.106328 5.476554 23 O 3.498537 4.707406 5.446790 6.390969 5.839818 24 C 4.467499 5.490840 6.344527 7.180164 6.891663 25 H 4.774903 5.541476 6.277911 7.006138 6.954536 26 H 5.470058 6.569536 7.380489 8.242922 7.874494 27 H 4.517199 5.487190 6.559124 7.342237 7.144032 28 Br 5.005802 5.857358 7.295599 7.980484 7.460647 6 7 8 9 10 6 H 0.000000 7 H 2.528627 0.000000 8 H 3.082705 1.756600 0.000000 9 C 4.259510 2.795980 2.793485 0.000000 10 H 4.812670 3.163423 2.610912 1.101334 0.000000 11 H 4.440479 2.544121 3.074342 1.099620 1.758624 12 C 5.247754 4.197770 4.233101 1.530464 2.167160 13 C 6.574391 5.200801 5.284620 2.542944 2.857347 14 C 6.925272 5.167761 5.579464 3.025885 3.351644 15 H 8.014937 6.204325 6.557847 4.049631 4.231074 16 H 6.600806 4.567272 4.915543 2.717168 2.824560 17 H 6.679217 5.069279 5.797625 3.281821 3.890840 18 H 7.372616 6.204600 6.268621 3.525118 3.845891 19 H 5.433028 4.762054 4.486892 2.187211 2.569147 20 H 2.627062 2.520186 3.076053 2.146447 3.066780 21 H 3.139466 3.067042 2.516677 2.163342 2.512484 22 H 5.030819 4.202585 4.718735 2.163338 3.132346 23 O 5.026520 4.667127 5.523487 3.357028 4.420058 24 C 5.911552 5.197405 6.278696 4.050624 5.064884 25 H 5.739686 5.078831 6.408073 4.546672 5.578666 26 H 6.900840 6.311377 7.352284 5.014619 5.994611 27 H 6.289406 5.119373 6.128433 3.748428 4.635256 28 Br 7.775750 5.996908 5.581262 3.558371 3.048382 11 12 13 14 15 11 H 0.000000 12 C 2.160026 0.000000 13 C 2.762287 1.443506 0.000000 14 C 2.647084 2.539131 1.529667 0.000000 15 H 3.696607 3.449422 2.160481 1.090876 0.000000 16 H 2.162411 2.798731 2.137972 1.089629 1.774825 17 H 2.727293 2.811632 2.156965 1.095192 1.787837 18 H 3.813271 2.168647 1.094777 2.218479 2.445160 19 H 3.084899 1.097388 2.111390 3.485750 4.265523 20 H 2.511969 2.718331 4.053335 4.569701 5.646977 21 H 3.065521 2.796767 4.186811 5.056269 6.060043 22 H 2.348511 1.309011 2.082283 2.691477 3.645206 23 O 3.344952 2.727276 3.384282 3.719629 4.589170 24 C 3.688462 3.490958 3.675174 3.481561 4.193208 25 H 4.010346 4.309667 4.592396 4.187732 4.917326 26 H 4.717836 4.219239 4.193059 4.038425 4.531898 27 H 3.228737 3.231101 3.064940 2.514403 3.171332 28 Br 3.778411 3.231949 2.366440 2.704926 2.734461 16 17 18 19 20 16 H 0.000000 17 H 1.795499 0.000000 18 H 3.059824 2.699922 0.000000 19 H 3.769865 3.831526 2.458721 0.000000 20 H 4.493364 4.351436 4.779049 3.027032 0.000000 21 H 4.871355 5.205034 4.887979 2.594424 1.760427 22 H 3.144622 2.421400 2.591474 2.065255 2.427094 23 O 4.247983 3.062618 3.661757 3.277578 2.707133 24 C 4.089007 2.530150 3.920848 4.262650 3.752007 25 H 4.608697 3.164357 4.961358 5.130154 3.982074 26 H 4.820801 3.098323 4.159291 4.873738 4.731088 27 H 3.140284 1.475869 3.413976 4.165085 4.039023 28 Br 2.551464 3.784929 2.843602 3.556374 5.615298 21 22 23 24 25 21 H 0.000000 22 H 3.258958 0.000000 23 O 4.019278 1.441860 0.000000 24 C 5.161432 2.240503 1.374888 0.000000 25 H 5.590410 3.072285 2.099190 1.117864 0.000000 26 H 6.065912 3.021132 2.097664 1.118755 1.772602 27 H 5.278578 2.234658 2.090507 1.118772 1.769240 28 Br 5.195324 4.271902 5.660689 5.891867 6.681491 26 27 28 26 H 0.000000 27 H 1.767207 0.000000 28 Br 6.449896 5.096790 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 -2.301138 -0.770567 0.403274 2 6 0 -3.102696 -1.658829 -0.555606 3 6 0 -4.550833 -1.882606 -0.106786 4 1 0 -5.098613 -2.516515 -0.814179 5 1 0 -4.589864 -2.369102 0.876047 6 1 0 -5.090100 -0.930520 -0.024927 7 1 0 -3.097800 -1.205488 -1.557601 8 1 0 -2.598201 -2.630508 -0.660181 9 6 0 -0.848077 -0.545074 -0.034414 10 1 0 -0.312361 -1.505816 -0.088459 11 1 0 -0.844424 -0.136576 -1.055336 12 6 0 -0.101674 0.412700 0.897183 13 6 0 1.221891 0.831381 0.501467 14 6 0 1.424243 1.224187 -0.962992 15 1 0 2.462684 1.513367 -1.130405 16 1 0 1.193174 0.358752 -1.583413 17 1 0 0.762775 2.061412 -1.209888 18 1 0 1.777211 1.447742 1.215789 19 1 0 -0.122110 0.063001 1.937161 20 1 0 -2.783702 0.211108 0.502966 21 1 0 -2.311601 -1.223855 1.406906 22 1 0 -0.741095 1.517795 0.608361 23 8 0 -1.626304 2.655931 0.611780 24 6 0 -1.167734 3.477139 -0.391039 25 1 0 -1.930440 3.722198 -1.170683 26 1 0 -0.793118 4.469244 -0.034665 27 1 0 -0.308655 3.046077 -0.963595 28 35 0 2.685508 -0.961993 0.009867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8743190 0.3952725 0.2904227 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 795.5442260534 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004232 0.000723 -0.002694 Ang= -0.58 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= 13521387. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 6.01D-15 for 1943 508. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-14 for 1302 1276. Error on total polarization charges = 0.01234 SCF Done: E(RB3LYP) = -2962.66433592 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195032 -0.000672340 -0.000666139 2 6 -0.000104616 0.000125794 0.000032391 3 6 0.000031247 -0.000010559 -0.000066640 4 1 -0.000022890 -0.000007075 -0.000028254 5 1 -0.000007551 -0.000001494 -0.000002634 6 1 0.000003505 -0.000008400 0.000003657 7 1 0.000003749 -0.000019796 -0.000012495 8 1 -0.000002590 0.000009150 -0.000048313 9 6 0.000427422 -0.002059393 0.002002814 10 1 0.000035003 -0.000408349 0.000239084 11 1 0.001784873 -0.001233767 0.000514584 12 6 -0.019743528 0.005063114 0.004343140 13 6 -0.007863060 0.011626415 0.017879126 14 6 0.004891606 0.007529776 -0.006217624 15 1 -0.000893199 0.002539849 0.001716970 16 1 -0.002044629 0.008145855 -0.000301471 17 1 -0.007853745 -0.004667320 0.001311158 18 1 -0.002225461 -0.007688705 0.003820377 19 1 0.007415717 0.009021389 -0.002191326 20 1 -0.000222551 0.000354308 0.000785068 21 1 0.000095066 0.000091091 -0.000014659 22 1 0.023075541 -0.007846529 -0.016131057 23 8 -0.008594900 -0.010889251 0.004861360 24 6 -0.004269140 0.005834807 0.000195233 25 1 0.000832047 0.000245321 -0.000076721 26 1 0.000864247 0.000419120 0.000119670 27 1 0.012888583 0.010877295 -0.002397102 28 35 0.001304222 -0.026370305 -0.009670195 ------------------------------------------------------------------- Cartesian Forces: Max 0.026370305 RMS 0.006615860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017012497 RMS 0.003557225 Search for a saddle point. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05018 -0.00020 0.00012 0.00071 0.00212 Eigenvalues --- 0.00227 0.00258 0.00271 0.00353 0.00682 Eigenvalues --- 0.00741 0.01205 0.02093 0.02196 0.02864 Eigenvalues --- 0.03038 0.03096 0.03211 0.03489 0.03631 Eigenvalues --- 0.03970 0.03973 0.04006 0.04122 0.04350 Eigenvalues --- 0.04501 0.04713 0.04720 0.05159 0.06200 Eigenvalues --- 0.06761 0.07036 0.07179 0.07329 0.07478 Eigenvalues --- 0.07822 0.08108 0.08618 0.09876 0.10493 Eigenvalues --- 0.11245 0.11285 0.11760 0.12486 0.12931 Eigenvalues --- 0.13433 0.13592 0.13850 0.14542 0.16064 Eigenvalues --- 0.16140 0.18904 0.19636 0.22589 0.22935 Eigenvalues --- 0.26162 0.27237 0.27575 0.27750 0.28350 Eigenvalues --- 0.29264 0.30806 0.31485 0.32088 0.32222 Eigenvalues --- 0.32390 0.32829 0.33196 0.33297 0.33325 Eigenvalues --- 0.33438 0.33507 0.33690 0.33705 0.34474 Eigenvalues --- 0.35172 0.38551 0.42607 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72470 0.47212 0.37179 -0.11250 -0.10051 A35 D63 D61 A27 A53 1 -0.08522 -0.08403 -0.08203 -0.06769 -0.06366 RFO step: Lambda0=1.104721770D-04 Lambda=-2.60411476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.04825788 RMS(Int)= 0.01098564 Iteration 2 RMS(Cart)= 0.01179370 RMS(Int)= 0.00142359 Iteration 3 RMS(Cart)= 0.00015440 RMS(Int)= 0.00140131 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00140131 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89748 -0.00014 0.00000 -0.00013 -0.00013 2.89735 R2 2.89924 -0.00004 0.00000 -0.00025 -0.00025 2.89899 R3 2.07568 -0.00008 0.00000 -0.00002 -0.00002 2.07567 R4 2.08115 -0.00002 0.00000 -0.00007 -0.00007 2.08108 R5 2.89604 -0.00003 0.00000 -0.00000 -0.00000 2.89604 R6 2.07830 -0.00003 0.00000 -0.00012 -0.00012 2.07818 R7 2.07837 -0.00002 0.00000 0.00001 0.00001 2.07838 R8 2.07208 -0.00003 0.00000 -0.00004 -0.00004 2.07204 R9 2.07368 0.00000 0.00000 0.00004 0.00004 2.07372 R10 2.07352 -0.00001 0.00000 -0.00001 -0.00001 2.07351 R11 2.08122 0.00039 0.00000 0.00034 0.00034 2.08156 R12 2.07798 -0.00167 0.00000 -0.00043 -0.00043 2.07755 R13 2.89216 0.00298 0.00000 0.00077 0.00077 2.89293 R14 2.72783 -0.00021 0.00000 -0.00290 -0.00222 2.72561 R15 2.07376 -0.00163 0.00000 -0.00170 -0.00170 2.07207 R16 2.47367 -0.00515 0.00000 -0.02931 -0.02976 2.44391 R17 2.89065 -0.00297 0.00000 -0.01371 -0.01399 2.87666 R18 2.06883 -0.00385 0.00000 -0.00508 -0.00508 2.06375 R19 4.47192 0.00416 0.00000 -0.02865 -0.02900 4.44292 R20 2.06146 -0.00011 0.00000 0.00141 0.00141 2.06287 R21 2.05910 -0.00044 0.00000 0.00038 0.00019 2.05929 R22 2.06961 0.00626 0.00000 0.00407 0.00442 2.07404 R23 4.82157 0.01701 0.00000 0.14425 0.14487 4.96644 R24 2.78899 0.01510 0.00000 0.14573 0.14590 2.93489 R25 2.72472 -0.00872 0.00000 -0.06000 -0.06042 2.66430 R26 2.59816 0.00627 0.00000 0.00475 0.00427 2.60243 R27 2.11246 0.00026 0.00000 0.00048 0.00048 2.11294 R28 2.11414 0.00008 0.00000 -0.00195 -0.00195 2.11219 R29 2.11417 -0.00196 0.00000 -0.00379 -0.00376 2.11041 A1 1.98434 -0.00024 0.00000 0.00088 0.00088 1.98522 A2 1.92287 -0.00029 0.00000 -0.00197 -0.00197 1.92090 A3 1.90340 0.00001 0.00000 -0.00086 -0.00086 1.90254 A4 1.88665 0.00026 0.00000 0.00226 0.00226 1.88891 A5 1.90655 0.00016 0.00000 -0.00009 -0.00009 1.90646 A6 1.85560 0.00013 0.00000 -0.00028 -0.00028 1.85532 A7 1.97733 -0.00014 0.00000 -0.00039 -0.00039 1.97695 A8 1.90566 0.00005 0.00000 0.00053 0.00053 1.90619 A9 1.90868 0.00000 0.00000 -0.00072 -0.00072 1.90795 A10 1.90839 0.00007 0.00000 0.00064 0.00064 1.90903 A11 1.90953 0.00005 0.00000 -0.00014 -0.00014 1.90939 A12 1.84992 -0.00002 0.00000 0.00011 0.00011 1.85002 A13 1.94716 -0.00003 0.00000 0.00012 0.00012 1.94728 A14 1.93976 -0.00002 0.00000 -0.00028 -0.00028 1.93948 A15 1.93859 0.00002 0.00000 0.00018 0.00018 1.93877 A16 1.87941 0.00001 0.00000 -0.00004 -0.00004 1.87937 A17 1.87994 0.00001 0.00000 0.00006 0.00006 1.88000 A18 1.87589 -0.00000 0.00000 -0.00004 -0.00004 1.87585 A19 1.92461 -0.00003 0.00000 -0.00171 -0.00171 1.92290 A20 1.89929 -0.00092 0.00000 -0.00145 -0.00146 1.89783 A21 1.96084 -0.00018 0.00000 0.00217 0.00217 1.96301 A22 1.85135 0.00006 0.00000 0.00021 0.00021 1.85157 A23 1.91618 -0.00024 0.00000 -0.00168 -0.00168 1.91450 A24 1.90820 0.00133 0.00000 0.00239 0.00239 1.91059 A25 2.05084 0.00162 0.00000 -0.00574 -0.00876 2.04208 A26 1.94803 -0.00102 0.00000 0.00487 0.00581 1.95384 A27 1.72722 0.00446 0.00000 0.03979 0.03581 1.76303 A28 1.94905 0.00035 0.00000 0.00147 0.00231 1.95136 A29 1.71382 0.00347 0.00000 0.05197 0.05563 1.76946 A30 2.05898 -0.00878 0.00000 -0.09318 -0.09218 1.96681 A31 2.04679 0.00475 0.00000 0.03173 0.03227 2.07907 A32 2.03703 -0.00296 0.00000 -0.01449 -0.01436 2.02267 A33 1.98694 -0.00432 0.00000 -0.03341 -0.03706 1.94989 A34 1.99653 -0.00136 0.00000 0.00180 0.00094 1.99748 A35 1.48460 0.00908 0.00000 0.05749 0.05870 1.54330 A36 1.82191 -0.00359 0.00000 -0.03953 -0.04061 1.78130 A37 1.91870 0.00194 0.00000 0.00395 0.00524 1.92393 A38 1.88926 -0.00591 0.00000 -0.00835 -0.00916 1.88010 A39 1.90947 0.00142 0.00000 0.00731 0.00489 1.91436 A40 1.90184 -0.00060 0.00000 -0.00916 -0.00949 1.89235 A41 1.91527 -0.00052 0.00000 -0.00067 -0.00206 1.91321 A42 1.92914 0.00363 0.00000 0.00682 0.01047 1.93962 A43 1.50229 0.00486 0.00000 -0.00917 -0.00951 1.49277 A44 2.71619 -0.00349 0.00000 -0.09562 -0.09678 2.61941 A45 2.87914 0.00774 0.00000 0.06843 0.07304 2.95218 A46 1.83898 0.00945 0.00000 0.01414 0.01081 1.84978 A47 1.99553 0.00007 0.00000 -0.00004 0.00006 1.99558 A48 1.99217 -0.00035 0.00000 -0.00578 -0.00499 1.98718 A49 1.98150 -0.00161 0.00000 0.00365 0.00182 1.98331 A50 1.82991 -0.00041 0.00000 -0.00108 -0.00112 1.82880 A51 1.82497 0.00130 0.00000 0.00304 0.00581 1.83079 A52 1.82098 0.00129 0.00000 0.00060 -0.00111 1.81987 A53 2.69038 -0.00395 0.00000 0.06544 0.06212 2.75250 A54 0.89654 -0.00510 0.00000 -0.02051 -0.02139 0.87515 D1 3.13752 -0.00001 0.00000 -0.00239 -0.00239 3.13513 D2 -1.01435 0.00002 0.00000 -0.00145 -0.00145 -1.01580 D3 1.00255 0.00003 0.00000 -0.00143 -0.00143 1.00112 D4 -1.02495 -0.00005 0.00000 -0.00030 -0.00030 -1.02525 D5 1.10637 -0.00003 0.00000 0.00064 0.00064 1.10701 D6 3.12327 -0.00002 0.00000 0.00067 0.00066 3.12393 D7 1.00545 -0.00006 0.00000 -0.00225 -0.00225 1.00320 D8 3.13676 -0.00003 0.00000 -0.00131 -0.00131 3.13546 D9 -1.12952 -0.00002 0.00000 -0.00128 -0.00128 -1.13081 D10 -1.05857 0.00011 0.00000 -0.00431 -0.00431 -1.06289 D11 0.96531 -0.00037 0.00000 -0.00585 -0.00585 0.95946 D12 3.08092 0.00056 0.00000 -0.00243 -0.00243 3.07849 D13 3.08385 0.00045 0.00000 -0.00404 -0.00404 3.07981 D14 -1.17545 -0.00002 0.00000 -0.00557 -0.00557 -1.18103 D15 0.94016 0.00091 0.00000 -0.00215 -0.00215 0.93800 D16 1.07176 0.00008 0.00000 -0.00488 -0.00488 1.06688 D17 3.09564 -0.00040 0.00000 -0.00642 -0.00642 3.08922 D18 -1.07194 0.00054 0.00000 -0.00300 -0.00300 -1.07493 D19 3.13674 0.00003 0.00000 0.00125 0.00125 3.13799 D20 -1.04860 0.00002 0.00000 0.00109 0.00109 -1.04752 D21 1.03903 0.00002 0.00000 0.00097 0.00097 1.04000 D22 1.00695 0.00002 0.00000 0.00037 0.00037 1.00732 D23 3.10479 0.00000 0.00000 0.00021 0.00021 3.10500 D24 -1.09076 0.00001 0.00000 0.00009 0.00009 -1.09067 D25 -1.01195 -0.00002 0.00000 -0.00004 -0.00004 -1.01199 D26 1.08590 -0.00004 0.00000 -0.00021 -0.00021 1.08569 D27 -3.10965 -0.00003 0.00000 -0.00033 -0.00033 -3.10998 D28 -3.01366 -0.00211 0.00000 -0.03000 -0.03082 -3.04448 D29 0.98569 -0.00315 0.00000 -0.03162 -0.03169 0.95400 D30 -1.19554 0.00498 0.00000 0.05182 0.05271 -1.14283 D31 1.12110 -0.00177 0.00000 -0.02809 -0.02891 1.09218 D32 -1.16275 -0.00281 0.00000 -0.02971 -0.02978 -1.19253 D33 2.93921 0.00532 0.00000 0.05373 0.05461 2.99383 D34 -0.90316 -0.00247 0.00000 -0.02876 -0.02958 -0.93274 D35 3.09618 -0.00351 0.00000 -0.03038 -0.03045 3.06573 D36 0.91495 0.00463 0.00000 0.05306 0.05395 0.96890 D37 0.76421 0.00545 0.00000 0.00911 0.00946 0.77366 D38 -3.05416 0.00552 0.00000 0.03725 0.03772 -3.01644 D39 -0.92884 -0.00569 0.00000 -0.05885 -0.05746 -0.98630 D40 3.04758 0.00586 0.00000 0.01230 0.01194 3.05952 D41 -0.77079 0.00594 0.00000 0.04043 0.04020 -0.73058 D42 1.35453 -0.00528 0.00000 -0.05566 -0.05498 1.29956 D43 -1.06178 -0.00220 0.00000 -0.06544 -0.06247 -1.12425 D44 1.40303 -0.00212 0.00000 -0.03730 -0.03421 1.36883 D45 -2.75483 -0.01334 0.00000 -0.13340 -0.12939 -2.88422 D46 1.74952 -0.00307 0.00000 0.10241 0.10056 1.85007 D47 -2.44496 0.00067 0.00000 0.12029 0.11901 -2.32595 D48 -0.35180 -0.00063 0.00000 0.11427 0.11431 -0.23749 D49 -3.13623 -0.00038 0.00000 0.01701 0.01844 -3.11779 D50 -1.06066 -0.00351 0.00000 0.00322 0.00453 -1.05613 D51 1.04261 -0.00183 0.00000 0.01078 0.01458 1.05718 D52 0.66682 0.00023 0.00000 -0.00395 -0.00340 0.66343 D53 2.74239 -0.00291 0.00000 -0.01773 -0.01731 2.72509 D54 -1.43752 -0.00122 0.00000 -0.01018 -0.00726 -1.44479 D55 -1.14085 0.00016 0.00000 0.01381 0.01463 -1.12622 D56 0.93472 -0.00298 0.00000 0.00002 0.00072 0.93544 D57 3.03799 -0.00129 0.00000 0.00758 0.01076 3.04875 D58 1.62317 0.00873 0.00000 0.06141 0.05945 1.68262 D59 -0.43087 -0.00004 0.00000 0.00486 0.00390 -0.42697 D60 -2.41951 -0.00076 0.00000 -0.01016 -0.00892 -2.42843 D61 -0.84065 0.00485 0.00000 0.03431 0.03404 -0.80661 D62 1.24556 0.00340 0.00000 0.02895 0.02973 1.27529 D63 -2.93161 0.00463 0.00000 0.02650 0.02757 -2.90405 D64 -0.10514 0.00203 0.00000 -0.17302 -0.17063 -0.27577 D65 -2.21157 -0.00092 0.00000 -0.18204 -0.17889 -2.39046 D66 1.97362 -0.00214 0.00000 -0.17455 -0.17239 1.80123 D67 0.62553 -0.00020 0.00000 -0.00716 -0.00677 0.61877 D68 -0.18875 0.00068 0.00000 0.26567 0.26576 0.07701 D69 2.96660 -0.00135 0.00000 0.00265 0.00197 2.96857 D70 2.15025 0.00040 0.00000 -0.11348 -0.11652 2.03373 D71 -2.02593 -0.00037 0.00000 -0.11954 -0.12191 -2.14784 D72 0.05823 -0.00014 0.00000 -0.12033 -0.12576 -0.06753 D73 -0.17132 0.00074 0.00000 0.00708 0.00634 -0.16498 D74 -2.35778 0.00074 0.00000 0.00266 0.00092 -2.35686 D75 2.00809 0.00023 0.00000 0.00251 0.00043 2.00852 Item Value Threshold Converged? Maximum Force 0.017012 0.000015 NO RMS Force 0.003557 0.000010 NO Maximum Displacement 0.225534 0.000060 NO RMS Displacement 0.053447 0.000040 NO Predicted change in Energy=-1.189103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011781 0.019372 0.012741 2 6 0 0.008852 -0.009019 1.545551 3 6 0 1.424556 -0.041344 2.131513 4 1 0 1.406852 -0.057482 3.227726 5 1 0 1.972092 -0.930412 1.793917 6 1 0 2.000949 0.838756 1.819804 7 1 0 -0.525657 0.871345 1.931109 8 1 0 -0.553657 -0.884796 1.900828 9 6 0 -1.424131 0.042794 -0.585695 10 1 0 -1.978069 -0.861429 -0.287583 11 1 0 -1.975008 0.892490 -0.157662 12 6 0 -1.411042 0.159997 -2.112018 13 6 0 -2.686251 0.314990 -2.767867 14 6 0 -3.703541 1.288351 -2.189091 15 1 0 -4.620204 1.273096 -2.781660 16 1 0 -3.941290 0.957630 -1.178345 17 1 0 -3.284108 2.302569 -2.185172 18 1 0 -2.669279 0.274747 -3.859082 19 1 0 -0.806210 -0.626815 -2.578277 20 1 0 0.531852 0.900067 -0.355109 21 1 0 0.529656 -0.860078 -0.369603 22 1 0 -0.900475 1.338324 -2.264974 23 8 0 -0.125007 2.490605 -2.507218 24 6 0 -0.995980 3.555157 -2.438847 25 1 0 -0.780288 4.274544 -1.610507 26 1 0 -1.016311 4.182731 -3.363531 27 1 0 -2.060558 3.253642 -2.287312 28 35 0 -4.157931 -1.439211 -2.234411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533212 0.000000 3 C 2.560459 1.532519 0.000000 4 H 3.514905 2.187799 1.096475 0.000000 5 H 2.830271 2.182879 1.097365 1.771246 0.000000 6 H 2.826296 2.182290 1.097255 1.771564 1.769593 7 H 2.161033 1.099726 2.162521 2.505699 3.082840 8 H 2.162411 1.099829 2.162859 2.507729 2.528423 9 C 1.534082 2.568722 3.937680 4.750442 4.259579 10 H 2.175383 2.834579 4.254695 4.945849 4.465554 11 H 2.155373 2.765747 4.203500 4.878553 4.765631 12 C 2.548000 3.927146 5.107711 6.041580 5.281185 13 C 3.869362 5.096483 6.405438 7.269069 6.637851 14 C 4.481904 5.423337 6.836161 7.567648 7.280115 15 H 5.533359 6.465040 7.899757 8.614439 8.321642 16 H 4.211895 4.894655 6.383214 7.003324 6.882379 17 H 4.555429 5.486832 6.804353 7.541513 7.342544 18 H 4.703034 6.038457 7.262688 8.182180 7.412903 19 H 2.786046 4.248759 5.244161 6.239508 5.189144 20 H 1.098396 2.170823 2.804722 3.810411 3.169109 21 H 1.101260 2.159480 2.779704 3.788722 2.601228 22 H 2.778021 4.142742 5.161236 6.118970 5.465657 23 O 3.531290 4.763505 5.507244 6.459793 5.882257 24 C 4.413695 5.439528 6.299366 7.136863 6.844419 25 H 4.618661 5.378881 6.122985 6.852630 6.801270 26 H 5.453608 6.536115 7.348207 8.203401 7.853283 27 H 4.466344 5.442265 6.521424 7.307676 7.101057 28 Br 4.936367 5.804795 7.223538 7.919023 7.352788 6 7 8 9 10 6 H 0.000000 7 H 2.529267 0.000000 8 H 3.082728 1.756626 0.000000 9 C 4.260417 2.797866 2.793017 0.000000 10 H 4.812930 3.167744 2.611252 1.101516 0.000000 11 H 4.440889 2.542446 3.068610 1.099390 1.758726 12 C 5.249916 4.199618 4.234340 1.530872 2.166424 13 C 6.579582 5.201737 5.271068 2.535530 2.835011 14 C 6.986743 5.220047 5.601051 3.052540 3.348812 15 H 8.074763 6.255950 6.566506 4.068266 4.213964 16 H 6.656819 4.619816 4.934764 2.743036 2.820757 17 H 6.790759 5.157637 5.857478 3.335329 3.913753 18 H 7.374204 6.203012 6.244755 3.509880 3.811072 19 H 5.419517 4.760016 4.493631 2.191024 2.583713 20 H 2.625309 2.519115 3.074625 2.148012 3.067105 21 H 3.137554 3.066723 2.515758 2.163136 2.509066 22 H 5.035201 4.238593 4.734602 2.184626 3.148046 23 O 5.096216 4.741442 5.568478 3.372203 4.426822 24 C 5.873374 5.149812 6.224276 3.994268 5.009857 25 H 5.595262 4.918297 6.244968 4.401418 5.437189 26 H 6.866803 6.264122 7.321704 5.002175 5.985814 27 H 6.260664 5.081961 6.077659 3.689184 4.575973 28 Br 7.717357 5.990296 5.513472 3.519697 2.979223 11 12 13 14 15 11 H 0.000000 12 C 2.161968 0.000000 13 C 2.766322 1.442331 0.000000 14 C 2.696523 2.556301 1.522265 0.000000 15 H 3.745302 3.462099 2.158317 1.091623 0.000000 16 H 2.216371 2.812493 2.124780 1.089729 1.769481 17 H 2.795150 2.846812 2.155791 1.097533 1.789068 18 H 3.816297 2.156052 1.092089 2.210421 2.442059 19 H 3.087677 1.096491 2.111278 3.494832 4.265862 20 H 2.514635 2.721997 4.064469 4.631718 5.707100 21 H 3.064271 2.800513 4.180253 5.083920 6.073674 22 H 2.407105 1.293262 2.118751 2.804538 3.756009 23 O 3.390707 2.691060 3.370639 3.788473 4.665238 24 C 3.640343 3.436015 3.669326 3.540011 4.296548 25 H 3.869936 4.192715 4.544253 4.218710 5.012508 26 H 4.692800 4.231368 4.254754 4.120430 4.668254 27 H 3.180844 3.165949 3.042712 2.563476 3.273947 28 Br 3.809838 3.180857 2.351093 2.765523 2.805314 16 17 18 19 20 16 H 0.000000 17 H 1.804010 0.000000 18 H 3.044782 2.700380 0.000000 19 H 3.781402 3.856916 2.433989 0.000000 20 H 4.548630 4.458441 4.787076 3.010690 0.000000 21 H 4.893617 5.276687 4.868005 2.591754 1.760206 22 H 3.251500 2.572517 2.607881 1.992189 2.427183 23 O 4.322030 3.181036 3.634678 3.191770 2.755513 24 C 4.124424 2.620850 3.946908 4.188597 3.704827 25 H 4.602241 3.238524 4.962131 4.996056 3.832080 26 H 4.871531 3.172765 4.272026 4.877755 4.714159 27 H 3.168380 1.553076 3.422692 4.088520 3.999165 28 Br 2.628127 3.842774 2.791647 3.465871 5.567591 21 22 23 24 25 21 H 0.000000 22 H 3.235843 0.000000 23 O 4.028034 1.409888 0.000000 24 C 5.109172 2.225691 1.377149 0.000000 25 H 5.442439 3.010674 2.101410 1.118118 0.000000 26 H 6.064943 3.051376 2.095467 1.117722 1.771222 27 H 5.225850 2.239360 2.092115 1.116782 1.771834 28 Br 5.078029 4.280964 5.637584 5.914680 6.666687 26 27 28 26 H 0.000000 27 H 1.764059 0.000000 28 Br 6.538418 5.140490 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 -2.266207 -0.777196 0.383510 2 6 0 -3.076194 -1.668335 -0.565454 3 6 0 -4.503998 -1.933557 -0.075915 4 1 0 -5.058581 -2.569595 -0.776023 5 1 0 -4.500657 -2.435865 0.899731 6 1 0 -5.062746 -0.996115 0.037969 7 1 0 -3.112447 -1.199509 -1.559579 8 1 0 -2.552613 -2.626016 -0.700861 9 6 0 -0.831912 -0.511988 -0.091747 10 1 0 -0.276822 -1.460041 -0.171792 11 1 0 -0.868204 -0.093510 -1.107729 12 6 0 -0.078637 0.450618 0.829954 13 6 0 1.237070 0.865471 0.409083 14 6 0 1.457743 1.269166 -1.041994 15 1 0 2.504510 1.532062 -1.205719 16 1 0 1.217083 0.408767 -1.665938 17 1 0 0.819403 2.127366 -1.288154 18 1 0 1.806370 1.452336 1.133062 19 1 0 -0.084121 0.109011 1.871860 20 1 0 -2.769592 0.190404 0.513230 21 1 0 -2.237440 -1.246636 1.379287 22 1 0 -0.756442 1.538536 0.658082 23 8 0 -1.591397 2.673215 0.714115 24 6 0 -1.247652 3.450883 -0.369219 25 1 0 -2.066994 3.586056 -1.117947 26 1 0 -0.934042 4.489139 -0.099081 27 1 0 -0.387006 3.047024 -0.955212 28 35 0 2.654578 -0.974557 0.044931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8624433 0.4011963 0.2928663 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 796.2633791496 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.46D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000412 -0.000902 -0.002390 Ang= 0.30 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= 13432368. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1439 465. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 473. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2105 1980. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.67604083 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093320 -0.000462793 -0.000351820 2 6 -0.000019817 -0.000059117 0.000019651 3 6 -0.000007780 -0.000016173 -0.000009445 4 1 -0.000005088 0.000005308 0.000001980 5 1 -0.000005760 0.000010830 0.000004905 6 1 0.000003942 0.000005293 -0.000001004 7 1 0.000011050 0.000021505 -0.000000072 8 1 -0.000019163 0.000021833 -0.000004567 9 6 0.001649408 -0.001921273 0.001190027 10 1 0.000109207 -0.000239395 0.000225790 11 1 0.001162049 -0.000713989 0.000291956 12 6 -0.015020967 0.005052192 0.006043753 13 6 -0.004080686 0.005333201 0.010999418 14 6 0.002684828 0.005044182 -0.004311139 15 1 -0.000455213 0.001832696 0.000879161 16 1 -0.002221768 0.008381313 0.001132683 17 1 -0.007186020 -0.005066467 0.001697368 18 1 -0.001700870 -0.005477503 0.002023661 19 1 0.004808059 0.005550701 -0.001546458 20 1 -0.000215643 0.000309630 0.000363409 21 1 0.000133037 0.000121700 -0.000117472 22 1 0.014572482 -0.004144178 -0.013861588 23 8 -0.005031154 -0.006177928 0.004144385 24 6 -0.001716947 0.004051421 0.000348528 25 1 -0.000028361 0.000004152 -0.000110573 26 1 0.000968741 0.000239402 -0.000024872 27 1 0.010477486 0.007743241 -0.000977051 28 35 0.001041628 -0.019449784 -0.008050614 ------------------------------------------------------------------- Cartesian Forces: Max 0.019449784 RMS 0.004765423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013553262 RMS 0.002434149 Search for a saddle point. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05004 -0.00079 0.00039 0.00084 0.00217 Eigenvalues --- 0.00250 0.00257 0.00272 0.00353 0.00710 Eigenvalues --- 0.00739 0.01235 0.02062 0.02187 0.02855 Eigenvalues --- 0.03027 0.03069 0.03213 0.03459 0.03623 Eigenvalues --- 0.03969 0.03973 0.04005 0.04122 0.04395 Eigenvalues --- 0.04490 0.04713 0.04720 0.05175 0.06193 Eigenvalues --- 0.06715 0.07036 0.07177 0.07327 0.07476 Eigenvalues --- 0.07812 0.08107 0.08625 0.09874 0.10544 Eigenvalues --- 0.11252 0.11282 0.11753 0.12486 0.12898 Eigenvalues --- 0.13432 0.13591 0.13850 0.14546 0.16063 Eigenvalues --- 0.16140 0.18845 0.19607 0.22579 0.22913 Eigenvalues --- 0.26166 0.27237 0.27579 0.27750 0.28348 Eigenvalues --- 0.29262 0.30805 0.31472 0.32088 0.32221 Eigenvalues --- 0.32390 0.32828 0.33196 0.33296 0.33325 Eigenvalues --- 0.33437 0.33507 0.33688 0.33702 0.34474 Eigenvalues --- 0.35172 0.38530 0.42623 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72857 0.47177 0.36824 -0.11399 -0.10129 A35 D63 D61 A27 R26 1 -0.08500 -0.08118 -0.07958 -0.06701 0.06125 RFO step: Lambda0=1.507137462D-04 Lambda=-1.63244458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.06481238 RMS(Int)= 0.00694808 Iteration 2 RMS(Cart)= 0.01002771 RMS(Int)= 0.00072995 Iteration 3 RMS(Cart)= 0.00019493 RMS(Int)= 0.00069826 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00069826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00000 0.00000 -0.00011 -0.00011 2.89724 R2 2.89899 -0.00004 0.00000 0.00072 0.00072 2.89972 R3 2.07567 0.00002 0.00000 0.00025 0.00025 2.07591 R4 2.08108 0.00001 0.00000 -0.00007 -0.00007 2.08101 R5 2.89604 -0.00000 0.00000 0.00005 0.00005 2.89609 R6 2.07818 0.00001 0.00000 0.00004 0.00004 2.07822 R7 2.07838 -0.00001 0.00000 -0.00000 -0.00000 2.07837 R8 2.07204 -0.00000 0.00000 0.00003 0.00003 2.07207 R9 2.07372 -0.00001 0.00000 -0.00006 -0.00006 2.07366 R10 2.07351 0.00001 0.00000 0.00008 0.00008 2.07359 R11 2.08156 0.00020 0.00000 0.00068 0.00068 2.08225 R12 2.07755 -0.00102 0.00000 -0.00009 -0.00009 2.07746 R13 2.89293 0.00180 0.00000 0.00035 0.00035 2.89327 R14 2.72561 0.00023 0.00000 -0.00063 -0.00041 2.72520 R15 2.07207 -0.00067 0.00000 0.00065 0.00065 2.07272 R16 2.44391 -0.00060 0.00000 -0.01056 -0.01075 2.43316 R17 2.87666 -0.00106 0.00000 -0.00569 -0.00475 2.87191 R18 2.06375 -0.00185 0.00000 -0.00356 -0.00356 2.06019 R19 4.44292 0.00333 0.00000 -0.03545 -0.03526 4.40766 R20 2.06287 -0.00012 0.00000 0.00107 0.00107 2.06394 R21 2.05929 -0.00040 0.00000 0.00049 0.00063 2.05992 R22 2.07404 0.00343 0.00000 -0.00102 -0.00077 2.07327 R23 4.96644 0.01355 0.00000 0.18731 0.18687 5.15331 R24 2.93489 0.01240 0.00000 0.17315 0.17314 3.10803 R25 2.66430 -0.00502 0.00000 -0.01861 -0.01872 2.64558 R26 2.60243 0.00325 0.00000 0.00058 0.00005 2.60248 R27 2.11294 -0.00009 0.00000 0.00045 0.00045 2.11338 R28 2.11219 0.00014 0.00000 -0.00169 -0.00169 2.11050 R29 2.11041 -0.00082 0.00000 -0.00299 -0.00322 2.10719 A1 1.98522 -0.00002 0.00000 0.00201 0.00200 1.98723 A2 1.92090 -0.00014 0.00000 -0.00025 -0.00024 1.92066 A3 1.90254 0.00002 0.00000 0.00138 0.00138 1.90392 A4 1.88891 -0.00003 0.00000 -0.00302 -0.00302 1.88589 A5 1.90646 0.00010 0.00000 0.00064 0.00064 1.90710 A6 1.85532 0.00007 0.00000 -0.00097 -0.00097 1.85435 A7 1.97695 -0.00004 0.00000 0.00003 0.00003 1.97698 A8 1.90619 0.00000 0.00000 -0.00078 -0.00078 1.90541 A9 1.90795 0.00002 0.00000 0.00098 0.00098 1.90894 A10 1.90903 -0.00000 0.00000 -0.00064 -0.00064 1.90839 A11 1.90939 0.00003 0.00000 0.00045 0.00045 1.90984 A12 1.85002 -0.00001 0.00000 -0.00006 -0.00006 1.84997 A13 1.94728 0.00000 0.00000 0.00008 0.00008 1.94737 A14 1.93948 0.00001 0.00000 0.00046 0.00046 1.93994 A15 1.93877 -0.00000 0.00000 -0.00044 -0.00044 1.93834 A16 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A17 1.88000 -0.00000 0.00000 -0.00016 -0.00016 1.87984 A18 1.87585 -0.00000 0.00000 -0.00006 -0.00006 1.87579 A19 1.92290 0.00015 0.00000 0.00076 0.00077 1.92367 A20 1.89783 -0.00054 0.00000 -0.00208 -0.00208 1.89575 A21 1.96301 -0.00059 0.00000 -0.00596 -0.00596 1.95705 A22 1.85157 -0.00001 0.00000 0.00053 0.00052 1.85208 A23 1.91450 0.00008 0.00000 0.00485 0.00485 1.91935 A24 1.91059 0.00095 0.00000 0.00223 0.00222 1.91281 A25 2.04208 0.00310 0.00000 0.01224 0.01212 2.05420 A26 1.95384 -0.00132 0.00000 -0.00391 -0.00415 1.94969 A27 1.76303 0.00176 0.00000 0.02866 0.02893 1.79196 A28 1.95136 -0.00071 0.00000 0.00001 0.00047 1.95183 A29 1.76946 0.00269 0.00000 0.03964 0.03712 1.80657 A30 1.96681 -0.00553 0.00000 -0.07829 -0.07785 1.88896 A31 2.07907 0.00261 0.00000 0.00767 0.00727 2.08634 A32 2.02267 -0.00204 0.00000 -0.01147 -0.01225 2.01042 A33 1.94989 -0.00207 0.00000 -0.00043 -0.00117 1.94872 A34 1.99748 -0.00054 0.00000 0.00566 0.00645 2.00393 A35 1.54330 0.00585 0.00000 0.05779 0.05792 1.60121 A36 1.78130 -0.00323 0.00000 -0.05569 -0.05617 1.72512 A37 1.92393 0.00117 0.00000 0.00702 0.00679 1.93072 A38 1.88010 -0.00301 0.00000 0.00784 0.00849 1.88859 A39 1.91436 0.00061 0.00000 -0.00137 -0.00145 1.91292 A40 1.89235 -0.00063 0.00000 -0.00592 -0.00608 1.88627 A41 1.91321 -0.00030 0.00000 0.00455 0.00508 1.91829 A42 1.93962 0.00214 0.00000 -0.01205 -0.01286 1.92676 A43 1.49277 0.00215 0.00000 -0.03267 -0.03311 1.45967 A44 2.61941 -0.00155 0.00000 -0.00968 -0.01164 2.60777 A45 2.95218 0.00492 0.00000 0.04925 0.05104 3.00322 A46 1.84978 0.00568 0.00000 0.02371 0.01975 1.86954 A47 1.99558 0.00055 0.00000 0.00838 0.00924 2.00483 A48 1.98718 -0.00043 0.00000 -0.00888 -0.00823 1.97895 A49 1.98331 -0.00151 0.00000 -0.00269 -0.00571 1.97761 A50 1.82880 -0.00023 0.00000 -0.00060 -0.00063 1.82817 A51 1.83079 0.00071 0.00000 -0.00332 -0.00319 1.82760 A52 1.81987 0.00112 0.00000 0.00754 0.00920 1.82907 A53 2.75250 -0.00218 0.00000 -0.01855 -0.02130 2.73120 A54 0.87515 -0.00324 0.00000 -0.01927 -0.01971 0.85544 D1 3.13513 0.00010 0.00000 0.00528 0.00529 3.14041 D2 -1.01580 0.00008 0.00000 0.00392 0.00392 -1.01188 D3 1.00112 0.00008 0.00000 0.00396 0.00396 1.00509 D4 -1.02525 -0.00005 0.00000 0.00258 0.00258 -1.02267 D5 1.10701 -0.00007 0.00000 0.00121 0.00121 1.10822 D6 3.12393 -0.00007 0.00000 0.00126 0.00126 3.12519 D7 1.00320 -0.00002 0.00000 0.00207 0.00207 1.00527 D8 3.13546 -0.00005 0.00000 0.00070 0.00070 3.13616 D9 -1.13081 -0.00005 0.00000 0.00075 0.00074 -1.13006 D10 -1.06289 0.00005 0.00000 -0.03304 -0.03304 -1.09592 D11 0.95946 -0.00019 0.00000 -0.03317 -0.03318 0.92628 D12 3.07849 0.00025 0.00000 -0.03566 -0.03566 3.04283 D13 3.07981 0.00026 0.00000 -0.03185 -0.03185 3.04796 D14 -1.18103 0.00002 0.00000 -0.03199 -0.03199 -1.21302 D15 0.93800 0.00046 0.00000 -0.03448 -0.03447 0.90353 D16 1.06688 0.00014 0.00000 -0.02940 -0.02940 1.03747 D17 3.08922 -0.00010 0.00000 -0.02954 -0.02954 3.05968 D18 -1.07493 0.00034 0.00000 -0.03203 -0.03202 -1.10696 D19 3.13799 -0.00002 0.00000 -0.00245 -0.00245 3.13555 D20 -1.04752 -0.00001 0.00000 -0.00195 -0.00195 -1.04947 D21 1.04000 -0.00002 0.00000 -0.00200 -0.00200 1.03800 D22 1.00732 0.00000 0.00000 -0.00100 -0.00100 1.00632 D23 3.10500 0.00001 0.00000 -0.00051 -0.00051 3.10449 D24 -1.09067 0.00001 0.00000 -0.00056 -0.00056 -1.09123 D25 -1.01199 -0.00000 0.00000 -0.00083 -0.00083 -1.01281 D26 1.08569 0.00000 0.00000 -0.00033 -0.00033 1.08536 D27 -3.10998 0.00000 0.00000 -0.00038 -0.00038 -3.11036 D28 -3.04448 -0.00151 0.00000 0.00113 0.00156 -3.04292 D29 0.95400 -0.00213 0.00000 -0.00681 -0.00677 0.94723 D30 -1.14283 0.00393 0.00000 0.07013 0.06965 -1.07318 D31 1.09218 -0.00135 0.00000 0.00078 0.00121 1.09340 D32 -1.19253 -0.00197 0.00000 -0.00716 -0.00711 -1.19964 D33 2.99383 0.00409 0.00000 0.06978 0.06931 3.06313 D34 -0.93274 -0.00193 0.00000 -0.00389 -0.00346 -0.93621 D35 3.06573 -0.00255 0.00000 -0.01183 -0.01179 3.05394 D36 0.96890 0.00351 0.00000 0.06511 0.06463 1.03353 D37 0.77366 0.00357 0.00000 0.02213 0.02244 0.79611 D38 -3.01644 0.00337 0.00000 0.02687 0.02681 -2.98963 D39 -0.98630 -0.00378 0.00000 -0.05400 -0.05408 -1.04038 D40 3.05952 0.00390 0.00000 0.02823 0.02865 3.08817 D41 -0.73058 0.00370 0.00000 0.03297 0.03302 -0.69757 D42 1.29956 -0.00344 0.00000 -0.04790 -0.04788 1.25168 D43 -1.12425 -0.00135 0.00000 -0.04063 -0.04122 -1.16548 D44 1.36883 -0.00155 0.00000 -0.03590 -0.03686 1.33197 D45 -2.88422 -0.00870 0.00000 -0.11676 -0.11775 -3.00196 D46 1.85007 -0.00352 0.00000 0.12750 0.12708 1.97716 D47 -2.32595 0.00137 0.00000 0.16444 0.16588 -2.16007 D48 -0.23749 -0.00046 0.00000 0.15129 0.15092 -0.08657 D49 -3.11779 -0.00100 0.00000 -0.02065 -0.02161 -3.13940 D50 -1.05613 -0.00288 0.00000 -0.01923 -0.02004 -1.07617 D51 1.05718 -0.00176 0.00000 -0.02988 -0.03135 1.02584 D52 0.66343 -0.00025 0.00000 -0.01924 -0.01935 0.64407 D53 2.72509 -0.00212 0.00000 -0.01782 -0.01779 2.70730 D54 -1.44479 -0.00101 0.00000 -0.02848 -0.02909 -1.47388 D55 -1.12622 0.00066 0.00000 0.01510 0.01495 -1.11127 D56 0.93544 -0.00122 0.00000 0.01652 0.01652 0.95196 D57 3.04875 -0.00010 0.00000 0.00586 0.00521 3.05396 D58 1.68262 0.00513 0.00000 0.03952 0.03973 1.72235 D59 -0.42697 0.00007 0.00000 0.00533 0.00480 -0.42217 D60 -2.42843 -0.00046 0.00000 -0.00955 -0.00868 -2.43712 D61 -0.80661 0.00301 0.00000 0.03065 0.03024 -0.77637 D62 1.27529 0.00237 0.00000 0.04013 0.03971 1.31500 D63 -2.90405 0.00290 0.00000 0.03452 0.03433 -2.86971 D64 -0.27577 0.00138 0.00000 -0.05686 -0.05773 -0.33350 D65 -2.39046 -0.00027 0.00000 -0.06756 -0.06846 -2.45893 D66 1.80123 -0.00063 0.00000 -0.05552 -0.05611 1.74513 D67 0.61877 -0.00024 0.00000 -0.00697 -0.00674 0.61203 D68 0.07701 0.00041 0.00000 0.12751 0.12725 0.20426 D69 2.96857 -0.00092 0.00000 -0.00185 -0.00183 2.96673 D70 2.03373 -0.00048 0.00000 -0.15209 -0.15171 1.88202 D71 -2.14784 -0.00070 0.00000 -0.15333 -0.15187 -2.29971 D72 -0.06753 -0.00068 0.00000 -0.15201 -0.15008 -0.21760 D73 -0.16498 0.00044 0.00000 0.06423 0.06443 -0.10055 D74 -2.35686 0.00019 0.00000 0.05777 0.05871 -2.29816 D75 2.00852 -0.00024 0.00000 0.05681 0.05713 2.06565 Item Value Threshold Converged? Maximum Force 0.013553 0.000015 NO RMS Force 0.002434 0.000010 NO Maximum Displacement 0.336175 0.000060 NO RMS Displacement 0.073845 0.000040 NO Predicted change in Energy=-8.031889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033346 0.019859 0.000149 2 6 0 0.011549 0.034990 1.532568 3 6 0 1.436434 0.024135 2.096737 4 1 0 1.436158 0.041503 3.193089 5 1 0 1.981778 -0.873052 1.777683 6 1 0 2.004720 0.896137 1.749283 7 1 0 -0.519193 0.925082 1.900662 8 1 0 -0.542821 -0.831228 1.922388 9 6 0 -1.454170 0.028857 -0.579299 10 1 0 -1.994893 -0.882058 -0.276003 11 1 0 -2.006733 0.872017 -0.140769 12 6 0 -1.453949 0.153174 -2.105298 13 6 0 -2.727430 0.299017 -2.766110 14 6 0 -3.750091 1.278427 -2.214243 15 1 0 -4.657544 1.270236 -2.821976 16 1 0 -4.015622 0.961401 -1.205668 17 1 0 -3.320967 2.288006 -2.197155 18 1 0 -2.695676 0.235135 -3.853979 19 1 0 -0.836889 -0.622233 -2.575431 20 1 0 0.503386 0.890403 -0.400889 21 1 0 0.503251 -0.868910 -0.367060 22 1 0 -0.884067 1.291938 -2.295825 23 8 0 -0.119866 2.429263 -2.582949 24 6 0 -0.921510 3.525068 -2.352318 25 1 0 -0.659667 4.115532 -1.439352 26 1 0 -0.906584 4.268484 -3.185634 27 1 0 -1.997928 3.264721 -2.222153 28 35 0 -4.130297 -1.515283 -2.341222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533152 0.000000 3 C 2.560460 1.532547 0.000000 4 H 3.514936 2.187894 1.096490 0.000000 5 H 2.831545 2.183214 1.097333 1.771295 0.000000 6 H 2.825074 2.182033 1.097297 1.771507 1.769566 7 H 2.160423 1.099748 2.162089 2.504891 3.082737 8 H 2.163081 1.099827 2.163214 2.508526 2.529089 9 C 1.534465 2.570672 3.939135 4.752375 4.263161 10 H 2.176552 2.852669 4.269085 4.965851 4.475670 11 H 2.154132 2.752115 4.192938 4.863934 4.757515 12 C 2.543382 3.923738 5.101770 6.036397 5.285348 13 C 3.871460 5.103955 6.407855 7.274189 6.648041 14 C 4.505743 5.452951 6.859871 7.593839 7.308807 15 H 5.559770 6.502948 7.929885 8.650087 8.356504 16 H 4.266031 4.957246 6.442768 7.065209 6.945100 17 H 4.558628 5.485671 6.796726 7.532048 7.342393 18 H 4.689205 6.031917 7.247749 8.171335 7.404207 19 H 2.773368 4.245874 5.235927 6.235632 5.192051 20 H 1.098526 2.170689 2.803415 3.808855 3.168848 21 H 1.101222 2.160416 2.781844 3.791284 2.604992 22 H 2.759240 4.127789 5.127051 6.088942 5.430813 23 O 3.533427 4.763119 5.486909 6.440903 5.859805 24 C 4.313865 5.305054 6.132742 6.960271 6.695481 25 H 4.386226 5.092511 5.799749 6.515344 6.497116 26 H 5.381689 6.405223 7.169915 8.002744 7.707954 27 H 4.396287 5.344820 6.399145 7.176833 6.996994 28 Br 4.962226 5.879157 7.283803 8.002350 7.398331 6 7 8 9 10 6 H 0.000000 7 H 2.528615 0.000000 8 H 3.082811 1.756604 0.000000 9 C 4.258919 2.797786 2.797988 0.000000 10 H 4.822931 3.190818 2.635151 1.101878 0.000000 11 H 4.434482 2.526466 3.049705 1.099343 1.759321 12 C 5.231842 4.185370 4.245168 1.531054 2.170402 13 C 6.567996 5.200676 5.294524 2.544862 2.851698 14 C 6.998109 5.243662 5.643486 3.083135 3.391930 15 H 8.088394 6.288751 6.622393 4.102710 4.266621 16 H 6.706751 4.677138 5.005857 2.796965 2.888939 17 H 6.773080 5.147777 5.866715 3.347558 3.936826 18 H 7.343513 6.191042 6.256063 3.508193 3.813283 19 H 5.392896 4.746633 4.512264 2.188492 2.587634 20 H 2.622456 2.518732 3.075090 2.146186 3.065715 21 H 3.138265 3.066980 2.517392 2.163915 2.499837 22 H 4.986446 4.228265 4.734723 2.206095 3.168576 23 O 5.062863 4.746029 5.577433 3.399549 4.450008 24 C 5.683066 5.000963 6.115050 3.956112 4.988587 25 H 5.256506 4.621082 5.982089 4.251099 5.302086 26 H 6.648445 6.099083 7.227121 5.006723 6.014853 27 H 6.115855 4.965700 6.005943 3.669531 4.580751 28 Br 7.757938 6.081861 5.613936 3.556740 3.037442 11 12 13 14 15 11 H 0.000000 12 C 2.163719 0.000000 13 C 2.782113 1.442116 0.000000 14 C 2.739300 2.559361 1.519749 0.000000 15 H 3.791339 3.467633 2.161418 1.092190 0.000000 16 H 2.275442 2.832796 2.129124 1.090062 1.766322 17 H 2.821517 2.837552 2.152225 1.097127 1.792399 18 H 3.829907 2.146273 1.090205 2.211104 2.446505 19 H 3.086892 1.096834 2.111684 3.497101 4.270788 20 H 2.523627 2.698087 4.047490 4.640137 5.713242 21 H 3.063014 2.810117 4.190083 5.110192 6.102161 22 H 2.465964 1.287575 2.145937 2.867216 3.810044 23 O 3.456809 2.681139 3.372074 3.826081 4.689456 24 C 3.620406 3.422598 3.720212 3.614876 4.388941 25 H 3.744502 4.095686 4.538912 4.266185 5.098077 26 H 4.692283 4.289815 4.387272 4.239053 4.815750 27 H 3.171320 3.160900 3.102170 2.648678 3.378064 28 Br 3.879526 3.162634 2.332434 2.822321 2.875452 16 17 18 19 20 16 H 0.000000 17 H 1.795959 0.000000 18 H 3.046846 2.711149 0.000000 19 H 3.806375 3.844896 2.413474 0.000000 20 H 4.590658 4.450342 4.752599 2.968675 0.000000 21 H 4.947072 5.285831 4.859079 2.594942 1.759638 22 H 3.332316 2.634458 2.612777 1.935060 2.382654 23 O 4.385024 3.227358 3.614486 3.134614 2.741883 24 C 4.178603 2.704033 4.028189 4.154161 3.574894 25 H 4.611462 3.316118 5.003323 4.875295 3.582256 26 H 4.952089 3.275460 4.462672 4.929130 4.599375 27 H 3.226393 1.644697 3.511139 4.072005 3.900123 28 Br 2.727012 3.891115 2.722230 3.420370 5.569850 21 22 23 24 25 21 H 0.000000 22 H 3.211550 0.000000 23 O 4.021988 1.399983 0.000000 24 C 5.027747 2.234159 1.377176 0.000000 25 H 5.229422 2.959153 2.107773 1.118355 0.000000 26 H 6.027007 3.106782 2.089231 1.116828 1.770273 27 H 5.175343 2.266712 2.086931 1.115079 1.768503 28 Br 5.077882 4.291918 5.630402 5.975080 6.675681 26 27 28 26 H 0.000000 27 H 1.768296 0.000000 28 Br 6.675127 5.235419 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 -2.244462 -0.816864 0.374493 2 6 0 -3.088558 -1.677367 -0.572920 3 6 0 -4.504249 -1.943506 -0.049766 4 1 0 -5.084714 -2.555254 -0.750561 5 1 0 -4.478264 -2.471947 0.911595 6 1 0 -5.050395 -1.004456 0.105059 7 1 0 -3.149496 -1.182077 -1.552930 8 1 0 -2.577464 -2.635230 -0.748703 9 6 0 -0.823361 -0.543339 -0.135639 10 1 0 -0.263265 -1.487817 -0.227219 11 1 0 -0.888953 -0.127729 -1.151277 12 6 0 -0.063043 0.429861 0.769308 13 6 0 1.240581 0.868725 0.336109 14 6 0 1.442301 1.309905 -1.104135 15 1 0 2.479076 1.608864 -1.273254 16 1 0 1.224519 0.462089 -1.753761 17 1 0 0.770393 2.147253 -1.330132 18 1 0 1.806739 1.438935 1.072908 19 1 0 -0.053505 0.090770 1.812367 20 1 0 -2.737158 0.150148 0.544488 21 1 0 -2.189029 -1.311307 1.356910 22 1 0 -0.778551 1.498053 0.699568 23 8 0 -1.596108 2.629065 0.810748 24 6 0 -1.437541 3.359133 -0.346175 25 1 0 -2.312739 3.333799 -1.041951 26 1 0 -1.251259 4.444991 -0.163101 27 1 0 -0.573550 3.022392 -0.965469 28 35 0 2.707042 -0.924951 0.066909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8836070 0.3916542 0.2908990 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 794.2542111910 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.47D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999952 -0.001423 -0.002330 -0.009378 Ang= -1.12 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= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2112 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 9.42D-15 for 1347 1301. Error on total polarization charges = 0.01220 SCF Done: E(RB3LYP) = -2962.68407729 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076970 -0.000242626 -0.000084966 2 6 -0.000012634 -0.000116347 -0.000003515 3 6 -0.000012483 -0.000020455 0.000005525 4 1 -0.000005810 -0.000018283 0.000000757 5 1 -0.000006348 -0.000012091 -0.000005005 6 1 -0.000001225 -0.000017139 -0.000000864 7 1 -0.000000310 -0.000006397 0.000000785 8 1 -0.000011598 -0.000015761 0.000003360 9 6 0.001211721 -0.001127211 0.000264569 10 1 -0.000001170 -0.000181210 0.000054472 11 1 0.000604041 -0.000367245 0.000154509 12 6 -0.008040971 0.003755844 0.005413446 13 6 -0.002364323 0.002906611 0.007749200 14 6 0.001723914 0.001989333 -0.003032176 15 1 0.000013224 0.001755058 0.000289005 16 1 -0.001667353 0.006338434 0.001649007 17 1 -0.005830268 -0.003569513 0.000567674 18 1 -0.001376929 -0.002688346 0.001032571 19 1 0.002536877 0.002818202 -0.000969834 20 1 -0.000015422 0.000147740 0.000391942 21 1 0.000105892 0.000088186 -0.000110260 22 1 0.006964070 -0.001774189 -0.011273646 23 8 -0.001236801 -0.003752344 0.003560394 24 6 -0.001115842 0.001863775 0.000383981 25 1 0.000400570 -0.000083701 0.000011282 26 1 0.000336503 -0.000007350 0.000068168 27 1 0.006830872 0.006052143 -0.000463111 28 35 0.000894832 -0.013715119 -0.005657268 ------------------------------------------------------------------- Cartesian Forces: Max 0.013715119 RMS 0.003162163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009494319 RMS 0.001606793 Search for a saddle point. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04986 0.00036 0.00041 0.00103 0.00217 Eigenvalues --- 0.00249 0.00264 0.00293 0.00359 0.00709 Eigenvalues --- 0.00753 0.01234 0.02018 0.02173 0.02840 Eigenvalues --- 0.02946 0.03092 0.03212 0.03450 0.03624 Eigenvalues --- 0.03969 0.03972 0.04006 0.04123 0.04373 Eigenvalues --- 0.04463 0.04713 0.04719 0.05116 0.06183 Eigenvalues --- 0.06685 0.07035 0.07163 0.07323 0.07474 Eigenvalues --- 0.07792 0.08104 0.08609 0.09872 0.10507 Eigenvalues --- 0.11176 0.11280 0.11739 0.12486 0.12849 Eigenvalues --- 0.13432 0.13590 0.13848 0.14552 0.16063 Eigenvalues --- 0.16140 0.18740 0.19569 0.22559 0.22875 Eigenvalues --- 0.26153 0.27237 0.27571 0.27749 0.28347 Eigenvalues --- 0.29260 0.30803 0.31444 0.32087 0.32221 Eigenvalues --- 0.32389 0.32826 0.33195 0.33295 0.33325 Eigenvalues --- 0.33436 0.33507 0.33664 0.33695 0.34474 Eigenvalues --- 0.35170 0.38462 0.42609 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.73042 -0.47239 -0.36499 0.11598 0.10085 A35 D61 D63 A27 R26 1 0.08510 0.07762 0.07734 0.06613 -0.06276 RFO step: Lambda0=1.100530337D-04 Lambda=-9.52832166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.03942474 RMS(Int)= 0.00131498 Iteration 2 RMS(Cart)= 0.00134093 RMS(Int)= 0.00025549 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00025548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 -0.00000 0.00000 0.00011 0.00011 2.89735 R2 2.89972 0.00019 0.00000 0.00000 0.00000 2.89972 R3 2.07591 -0.00003 0.00000 -0.00026 -0.00026 2.07566 R4 2.08101 0.00002 0.00000 0.00003 0.00003 2.08104 R5 2.89609 -0.00002 0.00000 -0.00004 -0.00004 2.89605 R6 2.07822 -0.00000 0.00000 -0.00006 -0.00006 2.07816 R7 2.07837 0.00002 0.00000 0.00005 0.00005 2.07842 R8 2.07207 0.00000 0.00000 -0.00002 -0.00002 2.07205 R9 2.07366 0.00001 0.00000 0.00005 0.00005 2.07371 R10 2.07359 -0.00001 0.00000 -0.00003 -0.00003 2.07356 R11 2.08225 0.00017 0.00000 0.00061 0.00061 2.08286 R12 2.07746 -0.00052 0.00000 0.00029 0.00029 2.07775 R13 2.89327 0.00083 0.00000 -0.00221 -0.00221 2.89106 R14 2.72520 0.00010 0.00000 0.00165 0.00185 2.72706 R15 2.07272 -0.00015 0.00000 0.00137 0.00137 2.07409 R16 2.43316 0.00058 0.00000 -0.00789 -0.00791 2.42526 R17 2.87191 -0.00088 0.00000 -0.00651 -0.00601 2.86590 R18 2.06019 -0.00091 0.00000 -0.00197 -0.00197 2.05822 R19 4.40766 0.00287 0.00000 -0.02402 -0.02403 4.38363 R20 2.06394 -0.00018 0.00000 0.00081 0.00081 2.06475 R21 2.05992 0.00011 0.00000 0.00122 0.00130 2.06122 R22 2.07327 0.00223 0.00000 0.00013 0.00015 2.07342 R23 5.15331 0.00949 0.00000 0.19681 0.19659 5.34990 R24 3.10803 0.00892 0.00000 0.18186 0.18177 3.28980 R25 2.64558 -0.00290 0.00000 -0.01100 -0.01100 2.63459 R26 2.60248 0.00223 0.00000 -0.00032 -0.00048 2.60200 R27 2.11338 0.00005 0.00000 0.00022 0.00022 2.11361 R28 2.11050 -0.00005 0.00000 -0.00022 -0.00022 2.11028 R29 2.10719 0.00003 0.00000 -0.00003 -0.00017 2.10702 A1 1.98723 -0.00020 0.00000 -0.00073 -0.00073 1.98649 A2 1.92066 -0.00008 0.00000 -0.00115 -0.00115 1.91950 A3 1.90392 0.00001 0.00000 -0.00121 -0.00121 1.90271 A4 1.88589 0.00021 0.00000 0.00412 0.00412 1.89001 A5 1.90710 0.00007 0.00000 -0.00059 -0.00059 1.90651 A6 1.85435 -0.00000 0.00000 -0.00038 -0.00039 1.85396 A7 1.97698 0.00001 0.00000 -0.00012 -0.00012 1.97685 A8 1.90541 -0.00000 0.00000 0.00061 0.00061 1.90602 A9 1.90894 -0.00000 0.00000 -0.00074 -0.00074 1.90820 A10 1.90839 0.00002 0.00000 0.00058 0.00058 1.90897 A11 1.90984 -0.00003 0.00000 -0.00037 -0.00037 1.90947 A12 1.84997 0.00000 0.00000 0.00006 0.00006 1.85003 A13 1.94737 -0.00000 0.00000 0.00007 0.00007 1.94744 A14 1.93994 -0.00002 0.00000 -0.00035 -0.00035 1.93959 A15 1.93834 0.00001 0.00000 0.00029 0.00029 1.93863 A16 1.87947 0.00000 0.00000 -0.00006 -0.00006 1.87940 A17 1.87984 0.00001 0.00000 0.00012 0.00012 1.87997 A18 1.87579 0.00000 0.00000 -0.00008 -0.00008 1.87572 A19 1.92367 -0.00019 0.00000 -0.00412 -0.00412 1.91955 A20 1.89575 -0.00042 0.00000 0.00006 0.00004 1.89579 A21 1.95705 0.00044 0.00000 0.00621 0.00620 1.96325 A22 1.85208 0.00011 0.00000 -0.00009 -0.00009 1.85200 A23 1.91935 -0.00038 0.00000 -0.00542 -0.00541 1.91394 A24 1.91281 0.00042 0.00000 0.00313 0.00312 1.91592 A25 2.05420 0.00158 0.00000 -0.00313 -0.00409 2.05011 A26 1.94969 -0.00077 0.00000 -0.00051 -0.00009 1.94959 A27 1.79196 0.00145 0.00000 0.03934 0.03870 1.83066 A28 1.95183 -0.00057 0.00000 -0.00553 -0.00537 1.94646 A29 1.80657 0.00147 0.00000 0.03263 0.03261 1.83918 A30 1.88896 -0.00332 0.00000 -0.06362 -0.06340 1.82556 A31 2.08634 0.00195 0.00000 0.01563 0.01575 2.10209 A32 2.01042 -0.00116 0.00000 -0.00805 -0.00842 2.00199 A33 1.94872 -0.00182 0.00000 -0.01325 -0.01498 1.93374 A34 2.00393 -0.00081 0.00000 -0.00578 -0.00554 1.99839 A35 1.60121 0.00389 0.00000 0.05426 0.05464 1.65585 A36 1.72512 -0.00199 0.00000 -0.04406 -0.04420 1.68092 A37 1.93072 0.00078 0.00000 0.00615 0.00621 1.93693 A38 1.88859 -0.00177 0.00000 0.01674 0.01699 1.90558 A39 1.91292 0.00043 0.00000 -0.00557 -0.00566 1.90726 A40 1.88627 -0.00017 0.00000 -0.00136 -0.00172 1.88456 A41 1.91829 -0.00052 0.00000 -0.00693 -0.00708 1.91122 A42 1.92676 0.00125 0.00000 -0.00865 -0.00855 1.91820 A43 1.45967 0.00119 0.00000 -0.03906 -0.03933 1.42034 A44 2.60777 -0.00124 0.00000 -0.03408 -0.03372 2.57405 A45 3.00322 0.00260 0.00000 0.03242 0.03243 3.03565 A46 1.86954 0.00276 0.00000 0.00473 0.00437 1.87390 A47 2.00483 -0.00025 0.00000 -0.00199 -0.00191 2.00292 A48 1.97895 -0.00025 0.00000 -0.00146 -0.00137 1.97758 A49 1.97761 -0.00018 0.00000 0.00729 0.00692 1.98453 A50 1.82817 -0.00003 0.00000 -0.00112 -0.00113 1.82704 A51 1.82760 0.00062 0.00000 0.00037 0.00051 1.82811 A52 1.82907 0.00018 0.00000 -0.00366 -0.00358 1.82549 A53 2.73120 -0.00190 0.00000 -0.00596 -0.00628 2.72492 A54 0.85544 -0.00217 0.00000 -0.02017 -0.02081 0.83463 D1 3.14041 -0.00008 0.00000 -0.00422 -0.00422 3.13620 D2 -1.01188 -0.00005 0.00000 -0.00312 -0.00312 -1.01499 D3 1.00509 -0.00005 0.00000 -0.00311 -0.00311 1.00197 D4 -1.02267 0.00000 0.00000 -0.00024 -0.00024 -1.02291 D5 1.10822 0.00003 0.00000 0.00086 0.00086 1.10908 D6 3.12519 0.00003 0.00000 0.00086 0.00086 3.12605 D7 1.00527 -0.00004 0.00000 -0.00205 -0.00205 1.00321 D8 3.13616 -0.00001 0.00000 -0.00095 -0.00095 3.13521 D9 -1.13006 -0.00001 0.00000 -0.00095 -0.00095 -1.13101 D10 -1.09592 0.00014 0.00000 0.01018 0.01018 -1.08574 D11 0.92628 -0.00007 0.00000 0.00783 0.00783 0.93411 D12 3.04283 0.00046 0.00000 0.01578 0.01578 3.05861 D13 3.04796 0.00021 0.00000 0.00913 0.00913 3.05709 D14 -1.21302 0.00000 0.00000 0.00678 0.00678 -1.20624 D15 0.90353 0.00053 0.00000 0.01473 0.01473 0.91826 D16 1.03747 0.00006 0.00000 0.00767 0.00767 1.04514 D17 3.05968 -0.00015 0.00000 0.00532 0.00532 3.06500 D18 -1.10696 0.00038 0.00000 0.01327 0.01327 -1.09368 D19 3.13555 0.00002 0.00000 0.00110 0.00110 3.13665 D20 -1.04947 0.00001 0.00000 0.00083 0.00083 -1.04864 D21 1.03800 0.00001 0.00000 0.00070 0.00070 1.03869 D22 1.00632 0.00000 0.00000 -0.00002 -0.00002 1.00630 D23 3.10449 -0.00001 0.00000 -0.00029 -0.00029 3.10420 D24 -1.09123 -0.00001 0.00000 -0.00043 -0.00043 -1.09166 D25 -1.01281 0.00000 0.00000 -0.00021 -0.00021 -1.01302 D26 1.08536 -0.00001 0.00000 -0.00048 -0.00048 1.08488 D27 -3.11036 -0.00001 0.00000 -0.00061 -0.00061 -3.11098 D28 -3.04292 -0.00136 0.00000 -0.02951 -0.02972 -3.07263 D29 0.94723 -0.00125 0.00000 -0.01755 -0.01757 0.92966 D30 -1.07318 0.00214 0.00000 0.03503 0.03523 -1.03796 D31 1.09340 -0.00114 0.00000 -0.02463 -0.02483 1.06857 D32 -1.19964 -0.00104 0.00000 -0.01268 -0.01268 -1.21232 D33 3.06313 0.00235 0.00000 0.03991 0.04011 3.10325 D34 -0.93621 -0.00131 0.00000 -0.02322 -0.02341 -0.95962 D35 3.05394 -0.00121 0.00000 -0.01126 -0.01126 3.04268 D36 1.03353 0.00219 0.00000 0.04132 0.04153 1.07506 D37 0.79611 0.00253 0.00000 0.02877 0.02879 0.82489 D38 -2.98963 0.00215 0.00000 0.02908 0.02912 -2.96051 D39 -1.04038 -0.00229 0.00000 -0.04036 -0.04031 -1.08069 D40 3.08817 0.00234 0.00000 0.01908 0.01906 3.10722 D41 -0.69757 0.00196 0.00000 0.01939 0.01938 -0.67818 D42 1.25168 -0.00248 0.00000 -0.05006 -0.05004 1.20164 D43 -1.16548 -0.00098 0.00000 -0.03971 -0.03967 -1.20515 D44 1.33197 -0.00136 0.00000 -0.03940 -0.03934 1.29263 D45 -3.00196 -0.00580 0.00000 -0.10885 -0.10877 -3.11074 D46 1.97716 -0.00209 0.00000 -0.00663 -0.00749 1.96966 D47 -2.16007 0.00092 0.00000 0.02071 0.02146 -2.13861 D48 -0.08657 -0.00050 0.00000 0.00198 0.00219 -0.08438 D49 -3.13940 -0.00085 0.00000 -0.01569 -0.01593 3.12785 D50 -1.07617 -0.00168 0.00000 -0.00370 -0.00388 -1.08005 D51 1.02584 -0.00099 0.00000 -0.00735 -0.00737 1.01846 D52 0.64407 -0.00035 0.00000 -0.01516 -0.01523 0.62884 D53 2.70730 -0.00118 0.00000 -0.00318 -0.00318 2.70412 D54 -1.47388 -0.00048 0.00000 -0.00682 -0.00667 -1.48055 D55 -1.11127 0.00010 0.00000 0.00850 0.00855 -1.10272 D56 0.95196 -0.00072 0.00000 0.02048 0.02060 0.97256 D57 3.05396 -0.00003 0.00000 0.01684 0.01711 3.07107 D58 1.72235 0.00349 0.00000 0.04521 0.04482 1.76717 D59 -0.42217 -0.00007 0.00000 0.00494 0.00435 -0.41782 D60 -2.43712 0.00024 0.00000 0.00543 0.00605 -2.43107 D61 -0.77637 0.00192 0.00000 0.02587 0.02540 -0.75097 D62 1.31500 0.00176 0.00000 0.04190 0.04163 1.35663 D63 -2.86971 0.00176 0.00000 0.02746 0.02697 -2.84274 D64 -0.33350 0.00081 0.00000 -0.00655 -0.00651 -0.34002 D65 -2.45893 -0.00010 0.00000 -0.00614 -0.00607 -2.46500 D66 1.74513 -0.00034 0.00000 0.00527 0.00561 1.75074 D67 0.61203 -0.00032 0.00000 -0.00783 -0.00728 0.60476 D68 0.20426 0.00027 0.00000 0.03713 0.03721 0.24147 D69 2.96673 -0.00056 0.00000 0.01731 0.01747 2.98421 D70 1.88202 -0.00000 0.00000 -0.02025 -0.02036 1.86166 D71 -2.29971 -0.00043 0.00000 -0.02445 -0.02442 -2.32413 D72 -0.21760 -0.00051 0.00000 -0.02496 -0.02504 -0.24265 D73 -0.10055 0.00021 0.00000 0.00125 0.00124 -0.09930 D74 -2.29816 0.00019 0.00000 -0.00115 -0.00115 -2.29930 D75 2.06565 -0.00008 0.00000 0.00132 0.00125 2.06689 Item Value Threshold Converged? Maximum Force 0.009494 0.000015 NO RMS Force 0.001607 0.000010 NO Maximum Displacement 0.193086 0.000060 NO RMS Displacement 0.039797 0.000040 NO Predicted change in Energy=-4.793470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033740 0.040438 0.012013 2 6 0 0.012022 0.019623 1.544399 3 6 0 1.437302 -0.001775 2.107203 4 1 0 1.437834 -0.011313 3.203642 5 1 0 1.984094 -0.889876 1.765897 6 1 0 2.003715 0.879476 1.780715 7 1 0 -0.521014 0.898980 1.934245 8 1 0 -0.539699 -0.857434 1.913252 9 6 0 -1.455379 0.054418 -0.565334 10 1 0 -1.990104 -0.863647 -0.271948 11 1 0 -2.010107 0.888626 -0.112267 12 6 0 -1.466801 0.192139 -2.088964 13 6 0 -2.751074 0.304886 -2.737394 14 6 0 -3.797399 1.266544 -2.207863 15 1 0 -4.701594 1.236992 -2.820544 16 1 0 -4.069362 0.976524 -1.192158 17 1 0 -3.387447 2.284286 -2.208650 18 1 0 -2.721707 0.222354 -3.823026 19 1 0 -0.838217 -0.568233 -2.569954 20 1 0 0.501095 0.921566 -0.367492 21 1 0 0.506412 -0.837696 -0.375076 22 1 0 -0.868128 1.302704 -2.324186 23 8 0 -0.110145 2.429022 -2.641303 24 6 0 -0.891869 3.534434 -2.390538 25 1 0 -0.603999 4.114613 -1.478669 26 1 0 -0.876944 4.283255 -3.218842 27 1 0 -1.971591 3.296520 -2.246341 28 35 0 -4.028121 -1.596807 -2.371592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533211 0.000000 3 C 2.560385 1.532524 0.000000 4 H 3.514926 2.187918 1.096480 0.000000 5 H 2.830768 2.182961 1.097357 1.771266 0.000000 6 H 2.825512 2.182209 1.097280 1.771566 1.769522 7 H 2.160905 1.099717 2.162470 2.505412 3.082842 8 H 2.162609 1.099853 2.162939 2.508319 2.528300 9 C 1.534465 2.570107 3.938682 4.751861 4.261022 10 H 2.173790 2.843904 4.260316 4.955498 4.466291 11 H 2.154274 2.754762 4.195652 4.867591 4.758594 12 C 2.547702 3.926577 5.106784 6.040694 5.285773 13 C 3.874671 5.103903 6.411447 7.276183 6.642959 14 C 4.538316 5.490534 6.901487 7.637078 7.339385 15 H 5.589632 6.538570 7.968895 8.691471 8.381971 16 H 4.314224 5.006206 6.493551 7.115342 6.991271 17 H 4.605817 5.547113 6.865193 7.605657 7.397687 18 H 4.686767 6.026908 7.246738 8.168870 7.390377 19 H 2.772042 4.242215 5.232081 6.230970 5.183484 20 H 1.098389 2.169797 2.802349 3.807984 3.167326 21 H 1.101237 2.159584 2.779754 3.789153 2.601929 22 H 2.783406 4.169762 5.162741 6.131965 5.447143 23 O 3.570890 4.831173 5.554429 6.520342 5.901215 24 C 4.326273 5.353003 6.177337 7.021017 6.717263 25 H 4.375640 5.127120 5.828382 6.566306 6.501564 26 H 5.399159 6.454246 7.216924 8.065347 7.732687 27 H 4.411066 5.389108 6.438374 7.229679 7.019359 28 Br 4.931250 5.854108 7.243934 7.967037 7.332482 6 7 8 9 10 6 H 0.000000 7 H 2.529469 0.000000 8 H 3.082755 1.756639 0.000000 9 C 4.260282 2.798968 2.795234 0.000000 10 H 4.816897 3.183138 2.622749 1.102201 0.000000 11 H 4.437819 2.530952 3.051811 1.099498 1.759647 12 C 5.243219 4.192893 4.240148 1.529884 2.165658 13 C 6.584185 5.210598 5.279173 2.541535 2.832484 14 C 7.050639 5.294040 5.666346 3.106800 3.398792 15 H 8.140060 6.340309 6.642049 4.125817 4.273196 16 H 6.762371 4.729818 5.046334 2.841847 2.925120 17 H 6.852237 5.224853 5.913556 3.377230 3.951311 18 H 7.359575 6.200568 6.231531 3.499192 3.784811 19 H 5.394513 4.747752 4.502431 2.187941 2.587459 20 H 2.621914 2.518573 3.074067 2.149158 3.066299 21 H 3.136564 3.066695 2.516185 2.163491 2.498780 22 H 5.027607 4.291588 4.767593 2.235317 3.188038 23 O 5.140404 4.842054 5.632875 3.429001 4.470990 24 C 5.729971 5.078080 6.159150 3.969814 5.003764 25 H 5.281086 4.689900 6.019178 4.247848 5.306649 26 H 6.699216 6.175299 7.271782 5.025809 6.034394 27 H 6.153239 5.032860 6.050443 3.688291 4.604949 28 Br 7.730245 6.088430 5.574553 3.550790 3.016544 11 12 13 14 15 11 H 0.000000 12 C 2.165088 0.000000 13 C 2.789458 1.443097 0.000000 14 C 2.780064 2.569079 1.516570 0.000000 15 H 3.834087 3.477184 2.163392 1.092621 0.000000 16 H 2.326890 2.862314 2.139331 1.090749 1.766126 17 H 2.870497 2.842584 2.145359 1.097206 1.788357 18 H 3.836668 2.140717 1.089161 2.203678 2.440167 19 H 3.088040 1.097559 2.109359 3.500610 4.271687 20 H 2.524354 2.714434 4.071036 4.688606 5.760637 21 H 3.063026 2.809190 4.182972 5.129300 6.116206 22 H 2.523522 1.283391 2.170684 2.931802 3.866025 23 O 3.518338 2.673806 3.390530 3.890381 4.747048 24 C 3.666234 3.404765 3.742584 3.690366 4.469581 25 H 3.775074 4.062350 4.550642 4.340625 5.183783 26 H 4.739027 4.285065 4.423978 4.318759 4.905742 27 H 3.217718 3.149089 3.130273 2.730542 3.467605 28 Br 3.918457 3.136967 2.319719 2.877294 2.947125 16 17 18 19 20 16 H 0.000000 17 H 1.791230 0.000000 18 H 3.050642 2.702033 0.000000 19 H 3.837303 3.842652 2.396403 0.000000 20 H 4.644585 4.513051 4.776617 2.977264 0.000000 21 H 4.989662 5.317039 4.840746 2.588074 1.759287 22 H 3.411126 2.706255 2.617141 1.887247 2.418407 23 O 4.459279 3.308904 3.617472 3.085242 2.795757 24 C 4.251527 2.797117 4.046010 4.106939 3.586104 25 H 4.683847 3.410359 5.013020 4.814022 3.556894 26 H 5.023291 3.364371 4.501011 4.894844 4.618457 27 H 3.300656 1.740887 3.535408 4.040493 3.909560 28 Br 2.831043 3.936991 2.668844 3.357498 5.556296 21 22 23 24 25 21 H 0.000000 22 H 3.204638 0.000000 23 O 4.023354 1.394164 0.000000 24 C 5.013262 2.232842 1.376920 0.000000 25 H 5.193870 2.948134 2.106378 1.118473 0.000000 26 H 6.018706 3.111940 2.087993 1.116712 1.769504 27 H 5.170481 2.280130 2.091298 1.114986 1.768870 28 Br 5.012416 4.288935 5.624107 6.013824 6.718797 26 27 28 26 H 0.000000 27 H 1.765688 0.000000 28 Br 6.724796 5.309394 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 -2.236178 -0.811264 0.349650 2 6 0 -3.078550 -1.698737 -0.574220 3 6 0 -4.480294 -1.985583 -0.025165 4 1 0 -5.059721 -2.617333 -0.708851 5 1 0 -4.428397 -2.501389 0.942018 6 1 0 -5.042307 -1.055560 0.127217 7 1 0 -3.164015 -1.217244 -1.559226 8 1 0 -2.551875 -2.648897 -0.745940 9 6 0 -0.827070 -0.522107 -0.184564 10 1 0 -0.259869 -1.462402 -0.279304 11 1 0 -0.914136 -0.114456 -1.201981 12 6 0 -0.055126 0.457654 0.701279 13 6 0 1.251765 0.873315 0.252067 14 6 0 1.464412 1.324566 -1.180112 15 1 0 2.503817 1.616584 -1.347990 16 1 0 1.233729 0.498586 -1.854112 17 1 0 0.805739 2.175780 -1.393294 18 1 0 1.832908 1.424348 0.990245 19 1 0 -0.035407 0.129193 1.748351 20 1 0 -2.745405 0.147698 0.515603 21 1 0 -2.158127 -1.293067 1.336816 22 1 0 -0.767289 1.525282 0.710572 23 8 0 -1.565302 2.658155 0.863766 24 6 0 -1.458709 3.395603 -0.294128 25 1 0 -2.360815 3.363630 -0.954554 26 1 0 -1.280532 4.482660 -0.110810 27 1 0 -0.614924 3.079462 -0.950844 28 35 0 2.687073 -0.942823 0.101632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8613423 0.3946829 0.2907265 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 792.7783978388 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.47D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000365 -0.000341 0.000198 Ang= 0.06 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= 13419675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1732 498. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-12 for 1326 1296. Error on total polarization charges = 0.01215 SCF Done: E(RB3LYP) = -2962.68905158 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059646 -0.000205801 -0.000064830 2 6 0.000012066 -0.000169806 0.000009855 3 6 -0.000010039 -0.000024059 0.000012340 4 1 -0.000003230 -0.000002238 0.000005191 5 1 -0.000005279 0.000003000 0.000005028 6 1 -0.000000870 0.000005902 0.000005454 7 1 0.000012854 0.000019813 0.000002965 8 1 -0.000022892 0.000016287 -0.000004786 9 6 0.001402814 -0.000793041 0.000309692 10 1 -0.000029392 0.000007248 0.000173441 11 1 0.000382256 -0.000133000 0.000016238 12 6 -0.004161176 0.003309527 0.003979087 13 6 -0.000344845 0.000368967 0.003518703 14 6 0.000713798 0.000981649 -0.001602551 15 1 0.000180120 0.000950084 -0.000028410 16 1 -0.001068241 0.004657145 0.001656148 17 1 -0.004548524 -0.002673515 0.000679640 18 1 -0.000640673 -0.000686169 0.000396223 19 1 0.000833126 0.000778778 -0.000130888 20 1 0.000100055 0.000198682 -0.000015958 21 1 0.000112396 0.000155260 -0.000190738 22 1 0.002092957 0.000043846 -0.007761410 23 8 0.000040428 -0.002179258 0.002871401 24 6 0.000033365 0.001461718 0.000047732 25 1 -0.000005134 -0.000068674 0.000017460 26 1 0.000303918 0.000010359 -0.000019111 27 1 0.004879606 0.003713483 -0.000147575 28 35 -0.000199817 -0.009746186 -0.003740341 ------------------------------------------------------------------- Cartesian Forces: Max 0.009746186 RMS 0.002034029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006531673 RMS 0.001013668 Search for a saddle point. Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04963 0.00034 0.00042 0.00099 0.00218 Eigenvalues --- 0.00261 0.00264 0.00293 0.00373 0.00677 Eigenvalues --- 0.00793 0.01176 0.01685 0.02170 0.02747 Eigenvalues --- 0.02899 0.03128 0.03221 0.03398 0.03615 Eigenvalues --- 0.03969 0.03973 0.04006 0.04124 0.04375 Eigenvalues --- 0.04489 0.04713 0.04719 0.05120 0.06172 Eigenvalues --- 0.06600 0.07034 0.07153 0.07319 0.07469 Eigenvalues --- 0.07768 0.08102 0.08601 0.09870 0.10500 Eigenvalues --- 0.11118 0.11274 0.11728 0.12486 0.12717 Eigenvalues --- 0.13431 0.13586 0.13842 0.14538 0.16060 Eigenvalues --- 0.16139 0.18553 0.19533 0.22530 0.22837 Eigenvalues --- 0.26143 0.27236 0.27567 0.27748 0.28344 Eigenvalues --- 0.29257 0.30801 0.31389 0.32086 0.32221 Eigenvalues --- 0.32389 0.32824 0.33193 0.33294 0.33325 Eigenvalues --- 0.33435 0.33507 0.33645 0.33694 0.34474 Eigenvalues --- 0.35169 0.38383 0.42586 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.73404 0.47323 0.36162 -0.11633 -0.09790 A35 D61 D63 R26 A27 1 -0.07956 -0.07418 -0.07262 0.06322 -0.06200 RFO step: Lambda0=1.516533033D-04 Lambda=-5.76305137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.03237384 RMS(Int)= 0.00080266 Iteration 2 RMS(Cart)= 0.00099156 RMS(Int)= 0.00012817 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00012816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00006 0.00000 0.00006 0.00006 2.89741 R2 2.89972 0.00002 0.00000 -0.00006 -0.00006 2.89966 R3 2.07566 0.00021 0.00000 0.00065 0.00065 2.07630 R4 2.08104 -0.00000 0.00000 -0.00007 -0.00007 2.08097 R5 2.89605 -0.00002 0.00000 -0.00016 -0.00016 2.89589 R6 2.07816 0.00002 0.00000 0.00003 0.00003 2.07819 R7 2.07842 -0.00000 0.00000 -0.00003 -0.00003 2.07839 R8 2.07205 0.00001 0.00000 0.00001 0.00001 2.07206 R9 2.07371 -0.00001 0.00000 -0.00005 -0.00005 2.07365 R10 2.07356 0.00000 0.00000 -0.00003 -0.00003 2.07353 R11 2.08286 0.00005 0.00000 0.00006 0.00006 2.08292 R12 2.07775 -0.00028 0.00000 0.00022 0.00022 2.07797 R13 2.89106 0.00040 0.00000 0.00064 0.00064 2.89170 R14 2.72706 0.00014 0.00000 0.00167 0.00187 2.72893 R15 2.07409 -0.00001 0.00000 0.00130 0.00130 2.07538 R16 2.42526 0.00107 0.00000 -0.03309 -0.03308 2.39218 R17 2.86590 -0.00026 0.00000 -0.00339 -0.00325 2.86265 R18 2.05822 -0.00036 0.00000 -0.00137 -0.00137 2.05685 R19 4.38363 0.00309 0.00000 0.03516 0.03524 4.41887 R20 2.06475 -0.00016 0.00000 -0.00022 -0.00022 2.06453 R21 2.06122 0.00009 0.00000 0.00196 0.00208 2.06330 R22 2.07342 0.00139 0.00000 0.00005 0.00004 2.07345 R23 5.34990 0.00649 0.00000 0.19407 0.19393 5.54383 R24 3.28980 0.00653 0.00000 0.19853 0.19843 3.48823 R25 2.63459 -0.00144 0.00000 0.04777 0.04779 2.68238 R26 2.60200 0.00098 0.00000 -0.00329 -0.00338 2.59862 R27 2.11361 -0.00003 0.00000 0.00105 0.00105 2.11466 R28 2.11028 0.00003 0.00000 0.00070 0.00070 2.11098 R29 2.10702 0.00039 0.00000 0.00154 0.00141 2.10843 A1 1.98649 -0.00021 0.00000 -0.00159 -0.00159 1.98491 A2 1.91950 0.00008 0.00000 0.00198 0.00198 1.92149 A3 1.90271 0.00009 0.00000 0.00111 0.00111 1.90382 A4 1.89001 0.00008 0.00000 0.00083 0.00083 1.89084 A5 1.90651 0.00004 0.00000 -0.00079 -0.00079 1.90572 A6 1.85396 -0.00009 0.00000 -0.00159 -0.00159 1.85238 A7 1.97685 0.00012 0.00000 0.00107 0.00107 1.97792 A8 1.90602 -0.00004 0.00000 -0.00034 -0.00034 1.90568 A9 1.90820 -0.00003 0.00000 -0.00043 -0.00043 1.90777 A10 1.90897 -0.00003 0.00000 -0.00016 -0.00016 1.90881 A11 1.90947 -0.00003 0.00000 -0.00009 -0.00009 1.90938 A12 1.85003 0.00001 0.00000 -0.00013 -0.00013 1.84990 A13 1.94744 -0.00001 0.00000 -0.00047 -0.00047 1.94697 A14 1.93959 -0.00000 0.00000 0.00008 0.00008 1.93967 A15 1.93863 0.00001 0.00000 0.00019 0.00019 1.93881 A16 1.87940 0.00000 0.00000 -0.00000 -0.00000 1.87940 A17 1.87997 0.00000 0.00000 -0.00000 -0.00000 1.87996 A18 1.87572 0.00001 0.00000 0.00021 0.00021 1.87593 A19 1.91955 0.00007 0.00000 -0.00013 -0.00014 1.91942 A20 1.89579 -0.00003 0.00000 0.00122 0.00122 1.89701 A21 1.96325 -0.00043 0.00000 -0.00382 -0.00382 1.95943 A22 1.85200 -0.00006 0.00000 0.00071 0.00071 1.85271 A23 1.91394 0.00013 0.00000 0.00033 0.00032 1.91427 A24 1.91592 0.00034 0.00000 0.00198 0.00198 1.91790 A25 2.05011 0.00226 0.00000 0.00989 0.00952 2.05964 A26 1.94959 -0.00089 0.00000 -0.00809 -0.00798 1.94161 A27 1.83066 -0.00039 0.00000 0.01100 0.01031 1.84097 A28 1.94646 -0.00099 0.00000 -0.00575 -0.00564 1.94083 A29 1.83918 0.00096 0.00000 0.02674 0.02674 1.86592 A30 1.82556 -0.00118 0.00000 -0.03597 -0.03587 1.78969 A31 2.10209 0.00054 0.00000 0.00330 0.00322 2.10531 A32 2.00199 -0.00043 0.00000 -0.00033 -0.00039 2.00160 A33 1.93374 -0.00050 0.00000 0.00106 0.00051 1.93425 A34 1.99839 -0.00041 0.00000 -0.00747 -0.00734 1.99105 A35 1.65585 0.00203 0.00000 0.03352 0.03359 1.68945 A36 1.68092 -0.00116 0.00000 -0.03032 -0.03025 1.65068 A37 1.93693 0.00039 0.00000 0.00445 0.00435 1.94128 A38 1.90558 -0.00081 0.00000 0.01992 0.01990 1.92548 A39 1.90726 0.00013 0.00000 -0.00689 -0.00680 1.90046 A40 1.88456 -0.00007 0.00000 0.00295 0.00275 1.88731 A41 1.91122 -0.00032 0.00000 -0.00814 -0.00826 1.90296 A42 1.91820 0.00069 0.00000 -0.01228 -0.01222 1.90598 A43 1.42034 0.00055 0.00000 -0.03755 -0.03753 1.38281 A44 2.57405 -0.00046 0.00000 -0.02794 -0.02784 2.54621 A45 3.03565 0.00047 0.00000 0.00074 0.00075 3.03640 A46 1.87390 0.00124 0.00000 -0.01080 -0.01108 1.86283 A47 2.00292 0.00012 0.00000 0.00225 0.00235 2.00527 A48 1.97758 -0.00009 0.00000 0.00026 0.00031 1.97790 A49 1.98453 -0.00063 0.00000 0.00240 0.00210 1.98662 A50 1.82704 -0.00001 0.00000 -0.00133 -0.00134 1.82570 A51 1.82811 0.00034 0.00000 -0.00397 -0.00396 1.82415 A52 1.82549 0.00035 0.00000 -0.00032 -0.00015 1.82534 A53 2.72492 -0.00095 0.00000 -0.00581 -0.00611 2.71881 A54 0.83463 -0.00134 0.00000 -0.02243 -0.02249 0.81214 D1 3.13620 -0.00004 0.00000 -0.00336 -0.00336 3.13284 D2 -1.01499 -0.00003 0.00000 -0.00308 -0.00308 -1.01807 D3 1.00197 -0.00005 0.00000 -0.00366 -0.00366 0.99832 D4 -1.02291 -0.00001 0.00000 -0.00192 -0.00192 -1.02483 D5 1.10908 -0.00000 0.00000 -0.00164 -0.00164 1.10744 D6 3.12605 -0.00002 0.00000 -0.00222 -0.00222 3.12383 D7 1.00321 -0.00001 0.00000 -0.00207 -0.00207 1.00114 D8 3.13521 -0.00000 0.00000 -0.00179 -0.00179 3.13341 D9 -1.13101 -0.00003 0.00000 -0.00237 -0.00237 -1.13338 D10 -1.08574 0.00009 0.00000 -0.00081 -0.00081 -1.08656 D11 0.93411 0.00005 0.00000 0.00066 0.00066 0.93477 D12 3.05861 0.00017 0.00000 0.00152 0.00152 3.06013 D13 3.05709 0.00007 0.00000 -0.00290 -0.00290 3.05419 D14 -1.20624 0.00002 0.00000 -0.00143 -0.00143 -1.20767 D15 0.91826 0.00014 0.00000 -0.00057 -0.00057 0.91769 D16 1.04514 0.00010 0.00000 -0.00105 -0.00105 1.04409 D17 3.06500 0.00006 0.00000 0.00042 0.00042 3.06541 D18 -1.09368 0.00018 0.00000 0.00128 0.00128 -1.09241 D19 3.13665 -0.00000 0.00000 -0.00034 -0.00034 3.13631 D20 -1.04864 -0.00001 0.00000 -0.00060 -0.00060 -1.04924 D21 1.03869 -0.00000 0.00000 -0.00015 -0.00015 1.03854 D22 1.00630 -0.00001 0.00000 -0.00052 -0.00052 1.00577 D23 3.10420 -0.00002 0.00000 -0.00078 -0.00078 3.10342 D24 -1.09166 -0.00001 0.00000 -0.00033 -0.00033 -1.09199 D25 -1.01302 0.00001 0.00000 -0.00023 -0.00023 -1.01325 D26 1.08488 0.00000 0.00000 -0.00049 -0.00049 1.08439 D27 -3.11098 0.00001 0.00000 -0.00004 -0.00004 -3.11102 D28 -3.07263 -0.00085 0.00000 -0.02303 -0.02316 -3.09579 D29 0.92966 -0.00066 0.00000 -0.01578 -0.01578 0.91389 D30 -1.03796 0.00134 0.00000 0.02396 0.02408 -1.01388 D31 1.06857 -0.00074 0.00000 -0.02046 -0.02058 1.04798 D32 -1.21232 -0.00055 0.00000 -0.01321 -0.01321 -1.22553 D33 3.10325 0.00145 0.00000 0.02653 0.02665 3.12990 D34 -0.95962 -0.00094 0.00000 -0.02265 -0.02277 -0.98239 D35 3.04268 -0.00075 0.00000 -0.01540 -0.01540 3.02728 D36 1.07506 0.00124 0.00000 0.02434 0.02446 1.09952 D37 0.82489 0.00121 0.00000 0.00983 0.00996 0.83485 D38 -2.96051 0.00057 0.00000 -0.00005 0.00014 -2.96038 D39 -1.08069 -0.00139 0.00000 -0.03685 -0.03678 -1.11747 D40 3.10722 0.00106 0.00000 0.00149 0.00150 3.10872 D41 -0.67818 0.00042 0.00000 -0.00839 -0.00832 -0.68650 D42 1.20164 -0.00154 0.00000 -0.04518 -0.04523 1.15640 D43 -1.20515 -0.00026 0.00000 -0.02875 -0.02879 -1.23394 D44 1.29263 -0.00090 0.00000 -0.03863 -0.03861 1.25402 D45 -3.11074 -0.00286 0.00000 -0.07543 -0.07552 3.09692 D46 1.96966 -0.00193 0.00000 -0.00896 -0.00897 1.96069 D47 -2.13861 0.00098 0.00000 0.02189 0.02230 -2.11631 D48 -0.08438 -0.00024 0.00000 0.01106 0.01106 -0.07331 D49 3.12785 -0.00085 0.00000 -0.01218 -0.01219 3.11566 D50 -1.08005 -0.00121 0.00000 0.00672 0.00683 -1.07322 D51 1.01846 -0.00078 0.00000 -0.00035 -0.00023 1.01823 D52 0.62884 -0.00020 0.00000 -0.00476 -0.00478 0.62405 D53 2.70412 -0.00056 0.00000 0.01414 0.01423 2.71836 D54 -1.48055 -0.00013 0.00000 0.00707 0.00718 -1.47338 D55 -1.10272 0.00019 0.00000 0.01417 0.01421 -1.08851 D56 0.97256 -0.00017 0.00000 0.03307 0.03323 1.00579 D57 3.07107 0.00026 0.00000 0.02600 0.02617 3.09725 D58 1.76717 0.00139 0.00000 0.02145 0.02169 1.78885 D59 -0.41782 -0.00009 0.00000 -0.00027 -0.00042 -0.41824 D60 -2.43107 0.00016 0.00000 0.00632 0.00666 -2.42440 D61 -0.75097 0.00082 0.00000 0.00269 0.00258 -0.74839 D62 1.35663 0.00077 0.00000 0.02148 0.02153 1.37815 D63 -2.84274 0.00074 0.00000 0.00632 0.00624 -2.83650 D64 -0.34002 0.00049 0.00000 -0.01743 -0.01735 -0.35736 D65 -2.46500 0.00014 0.00000 -0.01343 -0.01332 -2.47831 D66 1.75074 0.00000 0.00000 -0.00476 -0.00460 1.74614 D67 0.60476 -0.00013 0.00000 0.00091 0.00124 0.60600 D68 0.24147 0.00009 0.00000 0.04182 0.04197 0.28344 D69 2.98421 -0.00031 0.00000 0.01712 0.01753 3.00174 D70 1.86166 -0.00030 0.00000 -0.02353 -0.02348 1.83819 D71 -2.32413 -0.00029 0.00000 -0.02338 -0.02322 -2.34735 D72 -0.24265 -0.00035 0.00000 -0.02184 -0.02164 -0.26429 D73 -0.09930 0.00005 0.00000 -0.00179 -0.00175 -0.10106 D74 -2.29930 0.00005 0.00000 -0.00329 -0.00317 -2.30247 D75 2.06689 -0.00020 0.00000 -0.00023 -0.00019 2.06671 Item Value Threshold Converged? Maximum Force 0.006532 0.000015 NO RMS Force 0.001014 0.000010 NO Maximum Displacement 0.152704 0.000060 NO RMS Displacement 0.032665 0.000040 NO Predicted change in Energy=-2.708401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041529 0.055174 0.013766 2 6 0 0.016910 0.026308 1.545622 3 6 0 1.446099 -0.000732 2.097942 4 1 0 1.454034 -0.015599 3.194297 5 1 0 1.988540 -0.888359 1.748646 6 1 0 2.012057 0.880958 1.771901 7 1 0 -0.511501 0.904606 1.944099 8 1 0 -0.533784 -0.851547 1.914058 9 6 0 -1.468769 0.070092 -0.549480 10 1 0 -1.998879 -0.850767 -0.256352 11 1 0 -2.021159 0.901232 -0.087720 12 6 0 -1.489492 0.213935 -2.072786 13 6 0 -2.773283 0.300137 -2.728408 14 6 0 -3.841350 1.242577 -2.212839 15 1 0 -4.737764 1.203452 -2.836116 16 1 0 -4.124377 0.973525 -1.193209 17 1 0 -3.445391 2.265844 -2.219407 18 1 0 -2.735672 0.222533 -3.813422 19 1 0 -0.848333 -0.537826 -2.552280 20 1 0 0.489858 0.937977 -0.367678 21 1 0 0.495247 -0.820428 -0.383518 22 1 0 -0.877300 1.294358 -2.318491 23 8 0 -0.084092 2.422049 -2.656106 24 6 0 -0.843821 3.535821 -2.385353 25 1 0 -0.546176 4.096371 -1.463713 26 1 0 -0.816005 4.299067 -3.200557 27 1 0 -1.928526 3.317478 -2.241808 28 35 0 -3.987509 -1.677615 -2.441860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533242 0.000000 3 C 2.561240 1.532439 0.000000 4 H 3.515323 2.187512 1.096484 0.000000 5 H 2.832180 2.182925 1.097330 1.771247 0.000000 6 H 2.826690 2.182256 1.097264 1.771557 1.769626 7 H 2.160693 1.099731 2.162291 2.504615 3.082715 8 H 2.162306 1.099836 2.162784 2.507836 2.528010 9 C 1.534432 2.568776 3.938313 4.750367 4.260634 10 H 2.173686 2.842495 4.258302 4.952484 4.463289 11 H 2.155237 2.754455 4.196729 4.867153 4.759471 12 C 2.544701 3.923943 5.104777 6.038145 5.283475 13 C 3.878402 5.111506 6.417737 7.283428 6.643154 14 C 4.561396 5.521912 6.934390 7.672107 7.363551 15 H 5.612040 6.572079 8.002196 8.728707 8.404694 16 H 4.355433 5.054569 6.543015 7.165699 7.034833 17 H 4.632537 5.583771 6.906775 7.649676 7.431154 18 H 4.683352 6.027816 7.244397 8.168138 7.381657 19 H 2.754482 4.226073 5.213199 6.212629 5.164173 20 H 1.098732 2.171528 2.806216 3.811378 3.171810 21 H 1.101200 2.160405 2.780946 3.790486 2.603970 22 H 2.770110 4.164004 5.155610 6.127147 5.433129 23 O 3.568210 4.837798 5.550885 6.521899 5.886972 24 C 4.302830 5.339485 6.152306 7.001801 6.684728 25 H 4.332307 5.092993 5.782802 6.527342 6.449153 26 H 5.379806 6.440220 7.188844 8.041366 7.698667 27 H 4.392152 5.381556 6.421218 7.218196 6.996871 28 Br 4.960182 5.902434 7.276388 8.008679 7.341418 6 7 8 9 10 6 H 0.000000 7 H 2.529537 0.000000 8 H 3.082708 1.756552 0.000000 9 C 4.261744 2.798341 2.791529 0.000000 10 H 4.816668 3.183648 2.618623 1.102235 0.000000 11 H 4.441332 2.531278 3.048218 1.099614 1.760237 12 C 5.242842 4.191523 4.235984 1.530223 2.166218 13 C 6.594665 5.226219 5.281498 2.549981 2.834668 14 C 7.090226 5.336877 5.688289 3.125800 3.406557 15 H 8.179114 6.387572 6.667880 4.147233 4.286780 16 H 6.815883 4.785428 5.087077 2.877991 2.953554 17 H 6.901608 5.272141 5.939791 3.393673 3.957176 18 H 7.360047 6.209768 6.229446 3.504512 3.787820 19 H 5.375251 4.734078 4.488378 2.183052 2.587079 20 H 2.626431 2.519552 3.075152 2.149999 3.066889 21 H 3.137078 3.067097 2.517684 2.162852 2.497551 22 H 5.024996 4.295973 4.757876 2.231157 3.179924 23 O 5.135761 4.862838 5.639597 3.447739 4.487377 24 C 5.699746 5.077192 6.150614 3.971431 5.010884 25 H 5.229975 4.669235 5.990942 4.230594 5.295493 26 H 6.663838 6.171108 7.264142 5.033740 6.048828 27 H 6.129820 5.035050 6.049570 3.690646 4.617494 28 Br 7.765105 6.163370 5.620020 3.602725 3.068349 11 12 13 14 15 11 H 0.000000 12 C 2.166919 0.000000 13 C 2.810737 1.444087 0.000000 14 C 2.818820 2.570789 1.514851 0.000000 15 H 3.876205 3.480386 2.164894 1.092503 0.000000 16 H 2.377153 2.879801 2.153078 1.091852 1.768688 17 H 2.904254 2.838550 2.138882 1.097225 1.783040 18 H 3.853832 2.140760 1.088436 2.196561 2.434276 19 H 3.085526 1.098246 2.106807 3.499030 4.270865 20 H 2.526842 2.710989 4.077741 4.717708 5.787201 21 H 3.063317 2.804055 4.175819 5.138918 6.123376 22 H 2.537578 1.265885 2.179738 2.966385 3.896073 23 O 3.558331 2.681638 3.426293 3.962907 4.813943 24 C 3.688671 3.398458 3.782877 3.778082 4.561350 25 H 3.778603 4.041550 4.579394 4.423065 5.274645 26 H 4.763132 4.291125 4.477198 4.412531 5.009575 27 H 3.238351 3.138997 3.170921 2.822224 3.565687 28 Br 4.007363 3.155037 2.338366 2.932803 3.003143 16 17 18 19 20 16 H 0.000000 17 H 1.784430 0.000000 18 H 3.059087 2.686951 0.000000 19 H 3.855350 3.836155 2.393883 0.000000 20 H 4.687635 4.547342 4.773789 2.956558 0.000000 21 H 5.021433 5.331434 4.826059 2.566826 1.758484 22 H 3.451478 2.747489 2.614800 1.847267 2.408692 23 O 4.534555 3.393146 3.634300 3.058710 2.787255 24 C 4.329966 2.899749 4.073863 4.077068 3.549438 25 H 4.756980 3.511033 5.032062 4.769912 3.500017 26 H 5.102352 3.465591 4.547401 4.880250 4.585565 27 H 3.378674 1.845892 3.563726 4.015792 3.875948 28 Br 2.933668 3.986758 2.656847 3.341517 5.584833 21 22 23 24 25 21 H 0.000000 22 H 3.178100 0.000000 23 O 4.001742 1.419454 0.000000 24 C 4.977685 2.242709 1.375130 0.000000 25 H 5.140651 2.948146 2.106816 1.119031 0.000000 26 H 5.988682 3.132104 2.086940 1.117084 1.769327 27 H 5.142974 2.281222 2.091739 1.115734 1.767201 28 Br 5.006659 4.303631 5.664787 6.088175 6.792529 26 27 28 26 H 0.000000 27 H 1.766471 0.000000 28 Br 6.808434 5.406513 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 -2.229121 -0.829458 0.329999 2 6 0 -3.078234 -1.727303 -0.577588 3 6 0 -4.462822 -2.038617 0.000658 4 1 0 -5.046482 -2.677082 -0.673124 5 1 0 -4.381687 -2.557295 0.964256 6 1 0 -5.036380 -1.118439 0.168865 7 1 0 -3.193025 -1.244119 -1.558794 8 1 0 -2.540320 -2.668275 -0.764294 9 6 0 -0.835949 -0.521811 -0.234718 10 1 0 -0.258681 -1.454658 -0.341865 11 1 0 -0.949277 -0.113921 -1.249574 12 6 0 -0.060988 0.466184 0.639858 13 6 0 1.245679 0.887752 0.192320 14 6 0 1.461571 1.346677 -1.235109 15 1 0 2.496965 1.654104 -1.399457 16 1 0 1.232425 0.538109 -1.932138 17 1 0 0.799147 2.197337 -1.438758 18 1 0 1.820863 1.444709 0.929650 19 1 0 -0.034594 0.135198 1.686709 20 1 0 -2.746999 0.122648 0.510301 21 1 0 -2.122357 -1.310956 1.314582 22 1 0 -0.782966 1.504375 0.697926 23 8 0 -1.612151 2.637212 0.907641 24 6 0 -1.563999 3.382296 -0.247138 25 1 0 -2.480882 3.321142 -0.885742 26 1 0 -1.421352 4.474822 -0.062980 27 1 0 -0.728008 3.101060 -0.930431 28 35 0 2.726114 -0.921165 0.128401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8579278 0.3878768 0.2872842 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 788.6065564636 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 -0.000606 -0.000581 -0.006728 Ang= -0.78 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 797 183. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-12 for 1337 1312. Error on total polarization charges = 0.01213 SCF Done: E(RB3LYP) = -2962.69174515 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013090 -0.000082409 0.000052876 2 6 0.000009199 -0.000085483 -0.000013575 3 6 0.000006085 -0.000018319 -0.000006701 4 1 0.000010398 -0.000002250 -0.000004765 5 1 0.000008821 0.000002430 -0.000007783 6 1 0.000002695 0.000004096 -0.000005271 7 1 0.000019109 0.000002813 0.000003951 8 1 -0.000010738 0.000002495 -0.000001572 9 6 0.000366048 -0.000529124 0.000094116 10 1 -0.000030840 0.000070193 0.000124238 11 1 0.000240842 -0.000072600 -0.000035263 12 6 -0.001320245 0.000655649 0.003304135 13 6 -0.000601189 0.000718006 0.002349159 14 6 0.000035571 0.000446697 -0.000692207 15 1 0.000029013 0.000211479 -0.000068945 16 1 -0.000389050 0.002860142 0.000991521 17 1 -0.003232834 -0.001763161 0.000488293 18 1 -0.000039040 -0.000412379 0.000188419 19 1 0.000045577 -0.000008876 0.000020856 20 1 0.000026823 0.000034560 0.000096353 21 1 0.000061977 0.000065100 -0.000076556 22 1 0.000006265 0.001109261 -0.007157135 23 8 0.000104669 -0.001996827 0.002742115 24 6 0.000307750 0.001194538 0.000114998 25 1 0.000139753 -0.000041489 0.000068962 26 1 0.000078783 0.000049041 -0.000048063 27 1 0.003189842 0.002519578 -0.000188460 28 35 0.000921627 -0.004933159 -0.002333694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007157135 RMS 0.001366374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480940 RMS 0.000619901 Search for a saddle point. Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04923 0.00033 0.00053 0.00170 0.00218 Eigenvalues --- 0.00262 0.00279 0.00290 0.00372 0.00582 Eigenvalues --- 0.00780 0.01179 0.01552 0.02181 0.02731 Eigenvalues --- 0.02907 0.03124 0.03219 0.03395 0.03613 Eigenvalues --- 0.03970 0.03974 0.04006 0.04123 0.04398 Eigenvalues --- 0.04477 0.04713 0.04719 0.05087 0.06161 Eigenvalues --- 0.06593 0.07034 0.07145 0.07317 0.07468 Eigenvalues --- 0.07764 0.08099 0.08585 0.09869 0.10489 Eigenvalues --- 0.11064 0.11270 0.11719 0.12486 0.12671 Eigenvalues --- 0.13431 0.13584 0.13838 0.14533 0.16058 Eigenvalues --- 0.16139 0.18430 0.19512 0.22502 0.22811 Eigenvalues --- 0.26138 0.27236 0.27565 0.27748 0.28342 Eigenvalues --- 0.29255 0.30799 0.31320 0.32085 0.32221 Eigenvalues --- 0.32389 0.32823 0.33193 0.33293 0.33325 Eigenvalues --- 0.33433 0.33507 0.33634 0.33694 0.34474 Eigenvalues --- 0.35168 0.38319 0.42573 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72946 0.46969 0.36880 -0.11636 -0.09818 A35 D61 D63 R23 R26 1 -0.07877 -0.07576 -0.07293 0.06369 0.06291 RFO step: Lambda0=9.296524625D-05 Lambda=-3.32742550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.03718490 RMS(Int)= 0.00138110 Iteration 2 RMS(Cart)= 0.00119647 RMS(Int)= 0.00017473 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00017473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89741 -0.00000 0.00000 -0.00011 -0.00011 2.89730 R2 2.89966 0.00013 0.00000 0.00069 0.00069 2.90034 R3 2.07630 0.00001 0.00000 0.00041 0.00041 2.07671 R4 2.08097 0.00000 0.00000 0.00006 0.00006 2.08103 R5 2.89589 0.00001 0.00000 0.00005 0.00005 2.89594 R6 2.07819 0.00000 0.00000 0.00001 0.00001 2.07820 R7 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 R8 2.07206 0.00000 0.00000 0.00001 0.00001 2.07206 R9 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07353 0.00000 0.00000 0.00003 0.00003 2.07356 R11 2.08292 -0.00001 0.00000 0.00054 0.00054 2.08347 R12 2.07797 -0.00019 0.00000 0.00023 0.00023 2.07820 R13 2.89170 0.00033 0.00000 -0.00123 -0.00123 2.89047 R14 2.72893 -0.00066 0.00000 0.00646 0.00642 2.73535 R15 2.07538 0.00003 0.00000 0.00174 0.00174 2.07713 R16 2.39218 0.00110 0.00000 -0.00311 -0.00313 2.38905 R17 2.86265 -0.00013 0.00000 0.00105 0.00148 2.86414 R18 2.05685 -0.00016 0.00000 -0.00061 -0.00061 2.05623 R19 4.41887 0.00086 0.00000 -0.06374 -0.06348 4.35539 R20 2.06453 0.00001 0.00000 0.00058 0.00058 2.06511 R21 2.06330 -0.00009 0.00000 0.00087 0.00105 2.06435 R22 2.07345 0.00095 0.00000 -0.00013 -0.00013 2.07333 R23 5.54383 0.00372 0.00000 0.18495 0.18444 5.72826 R24 3.48823 0.00448 0.00000 0.20150 0.20154 3.68977 R25 2.68238 -0.00129 0.00000 0.01106 0.01103 2.69341 R26 2.59862 0.00083 0.00000 -0.00290 -0.00285 2.59577 R27 2.11466 0.00007 0.00000 0.00119 0.00119 2.11585 R28 2.11098 0.00007 0.00000 0.00126 0.00126 2.11224 R29 2.10843 0.00044 0.00000 0.00346 0.00352 2.11195 A1 1.98491 -0.00000 0.00000 0.00114 0.00114 1.98605 A2 1.92149 -0.00003 0.00000 -0.00025 -0.00025 1.92123 A3 1.90382 -0.00000 0.00000 -0.00012 -0.00012 1.90370 A4 1.89084 0.00005 0.00000 0.00082 0.00082 1.89166 A5 1.90572 0.00000 0.00000 -0.00037 -0.00037 1.90535 A6 1.85238 -0.00002 0.00000 -0.00140 -0.00140 1.85097 A7 1.97792 -0.00001 0.00000 0.00001 0.00001 1.97793 A8 1.90568 0.00001 0.00000 0.00024 0.00024 1.90592 A9 1.90777 0.00000 0.00000 -0.00025 -0.00025 1.90752 A10 1.90881 -0.00001 0.00000 -0.00013 -0.00013 1.90868 A11 1.90938 0.00001 0.00000 0.00016 0.00016 1.90954 A12 1.84990 -0.00000 0.00000 -0.00003 -0.00003 1.84987 A13 1.94697 0.00001 0.00000 0.00012 0.00012 1.94709 A14 1.93967 0.00001 0.00000 0.00005 0.00005 1.93973 A15 1.93881 -0.00001 0.00000 -0.00008 -0.00008 1.93873 A16 1.87940 -0.00000 0.00000 0.00001 0.00001 1.87942 A17 1.87996 -0.00000 0.00000 -0.00008 -0.00008 1.87989 A18 1.87593 -0.00000 0.00000 -0.00003 -0.00003 1.87590 A19 1.91942 -0.00006 0.00000 -0.00169 -0.00169 1.91773 A20 1.89701 -0.00007 0.00000 -0.00160 -0.00160 1.89541 A21 1.95943 0.00003 0.00000 -0.00252 -0.00252 1.95691 A22 1.85271 0.00000 0.00000 0.00012 0.00011 1.85282 A23 1.91427 0.00002 0.00000 0.00407 0.00406 1.91833 A24 1.91790 0.00008 0.00000 0.00174 0.00173 1.91963 A25 2.05964 0.00078 0.00000 0.00212 0.00197 2.06161 A26 1.94161 -0.00037 0.00000 -0.00694 -0.00698 1.93463 A27 1.84097 0.00022 0.00000 0.02621 0.02616 1.86713 A28 1.94083 -0.00044 0.00000 -0.01375 -0.01380 1.92702 A29 1.86592 0.00017 0.00000 0.00177 0.00150 1.86742 A30 1.78969 -0.00046 0.00000 -0.00749 -0.00741 1.78228 A31 2.10531 0.00060 0.00000 0.00375 0.00353 2.10884 A32 2.00160 -0.00039 0.00000 -0.01112 -0.01125 1.99035 A33 1.93425 -0.00104 0.00000 -0.01599 -0.01689 1.91735 A34 1.99105 -0.00018 0.00000 -0.00472 -0.00470 1.98635 A35 1.68945 0.00146 0.00000 0.05630 0.05681 1.74625 A36 1.65068 -0.00055 0.00000 -0.02356 -0.02381 1.62687 A37 1.94128 0.00000 0.00000 -0.00054 -0.00073 1.94056 A38 1.92548 -0.00055 0.00000 0.01350 0.01421 1.93968 A39 1.90046 0.00020 0.00000 -0.00012 -0.00037 1.90009 A40 1.88731 0.00012 0.00000 0.00292 0.00265 1.88995 A41 1.90296 -0.00008 0.00000 -0.00129 -0.00117 1.90178 A42 1.90598 0.00032 0.00000 -0.01496 -0.01517 1.89081 A43 1.38281 0.00026 0.00000 -0.04872 -0.04875 1.33406 A44 2.54621 -0.00046 0.00000 -0.01021 -0.01027 2.53595 A45 3.03640 0.00015 0.00000 0.00322 0.00330 3.03970 A46 1.86283 0.00112 0.00000 0.01640 0.01648 1.87931 A47 2.00527 0.00000 0.00000 -0.00025 -0.00028 2.00499 A48 1.97790 0.00009 0.00000 0.00189 0.00185 1.97975 A49 1.98662 -0.00058 0.00000 0.00405 0.00418 1.99080 A50 1.82570 0.00001 0.00000 -0.00098 -0.00098 1.82472 A51 1.82415 0.00039 0.00000 -0.00176 -0.00182 1.82234 A52 1.82534 0.00016 0.00000 -0.00382 -0.00384 1.82149 A53 2.71881 -0.00090 0.00000 -0.04112 -0.04099 2.67782 A54 0.81214 -0.00077 0.00000 -0.01931 -0.02026 0.79188 D1 3.13284 -0.00001 0.00000 -0.00102 -0.00102 3.13181 D2 -1.01807 -0.00002 0.00000 -0.00102 -0.00102 -1.01909 D3 0.99832 -0.00002 0.00000 -0.00105 -0.00105 0.99726 D4 -1.02483 0.00003 0.00000 0.00066 0.00066 -1.02417 D5 1.10744 0.00002 0.00000 0.00067 0.00067 1.10811 D6 3.12383 0.00002 0.00000 0.00063 0.00063 3.12446 D7 1.00114 -0.00001 0.00000 -0.00124 -0.00124 0.99990 D8 3.13341 -0.00002 0.00000 -0.00123 -0.00123 3.13218 D9 -1.13338 -0.00002 0.00000 -0.00127 -0.00127 -1.13465 D10 -1.08656 0.00008 0.00000 0.00618 0.00619 -1.08037 D11 0.93477 0.00001 0.00000 0.00448 0.00448 0.93925 D12 3.06013 0.00008 0.00000 0.00392 0.00392 3.06405 D13 3.05419 0.00009 0.00000 0.00513 0.00513 3.05932 D14 -1.20767 0.00002 0.00000 0.00343 0.00342 -1.20424 D15 0.91769 0.00009 0.00000 0.00287 0.00287 0.92056 D16 1.04409 0.00008 0.00000 0.00654 0.00654 1.05063 D17 3.06541 0.00001 0.00000 0.00484 0.00484 3.07025 D18 -1.09241 0.00008 0.00000 0.00428 0.00428 -1.08813 D19 3.13631 -0.00000 0.00000 0.00035 0.00035 3.13665 D20 -1.04924 0.00000 0.00000 0.00048 0.00048 -1.04876 D21 1.03854 -0.00000 0.00000 0.00042 0.00042 1.03896 D22 1.00577 -0.00000 0.00000 0.00013 0.00013 1.00591 D23 3.10342 0.00000 0.00000 0.00026 0.00026 3.10368 D24 -1.09199 0.00000 0.00000 0.00020 0.00020 -1.09179 D25 -1.01325 -0.00000 0.00000 0.00015 0.00015 -1.01310 D26 1.08439 0.00000 0.00000 0.00029 0.00029 1.08468 D27 -3.11102 0.00000 0.00000 0.00022 0.00022 -3.11079 D28 -3.09579 -0.00045 0.00000 -0.02620 -0.02623 -3.12202 D29 0.91389 -0.00016 0.00000 -0.00071 -0.00072 0.91316 D30 -1.01388 0.00042 0.00000 -0.00255 -0.00252 -1.01639 D31 1.04798 -0.00041 0.00000 -0.02521 -0.02523 1.02275 D32 -1.22553 -0.00011 0.00000 0.00029 0.00028 -1.22525 D33 3.12990 0.00047 0.00000 -0.00156 -0.00152 3.12838 D34 -0.98239 -0.00047 0.00000 -0.02872 -0.02874 -1.01113 D35 3.02728 -0.00018 0.00000 -0.00322 -0.00323 3.02405 D36 1.09952 0.00041 0.00000 -0.00506 -0.00503 1.09449 D37 0.83485 0.00059 0.00000 0.00014 0.00021 0.83506 D38 -2.96038 0.00055 0.00000 -0.02069 -0.02077 -2.98115 D39 -1.11747 -0.00092 0.00000 -0.06453 -0.06458 -1.18205 D40 3.10872 0.00033 0.00000 -0.02222 -0.02211 3.08661 D41 -0.68650 0.00029 0.00000 -0.04306 -0.04309 -0.72959 D42 1.15640 -0.00118 0.00000 -0.08690 -0.08690 1.06950 D43 -1.23394 -0.00033 0.00000 -0.03661 -0.03648 -1.27042 D44 1.25402 -0.00036 0.00000 -0.05745 -0.05746 1.19656 D45 3.09692 -0.00184 0.00000 -0.10129 -0.10127 2.99566 D46 1.96069 -0.00079 0.00000 -0.03628 -0.03634 1.92434 D47 -2.11631 0.00037 0.00000 -0.01749 -0.01738 -2.13369 D48 -0.07331 -0.00027 0.00000 -0.03559 -0.03555 -0.10887 D49 3.11566 -0.00002 0.00000 -0.00277 -0.00309 3.11257 D50 -1.07322 -0.00023 0.00000 0.00948 0.00930 -1.06392 D51 1.01823 -0.00005 0.00000 -0.00076 -0.00095 1.01728 D52 0.62405 0.00010 0.00000 0.02018 0.02012 0.64418 D53 2.71836 -0.00012 0.00000 0.03244 0.03252 2.75087 D54 -1.47338 0.00006 0.00000 0.02220 0.02226 -1.45111 D55 -1.08851 0.00005 0.00000 0.02084 0.02099 -1.06752 D56 1.00579 -0.00016 0.00000 0.03310 0.03338 1.03917 D57 3.09725 0.00001 0.00000 0.02286 0.02313 3.12037 D58 1.78885 0.00102 0.00000 0.02844 0.02802 1.81687 D59 -0.41824 -0.00005 0.00000 -0.00060 -0.00107 -0.41931 D60 -2.42440 0.00001 0.00000 0.00009 0.00020 -2.42421 D61 -0.74839 0.00075 0.00000 0.02251 0.02243 -0.72595 D62 1.37815 0.00049 0.00000 0.03203 0.03216 1.41031 D63 -2.83650 0.00064 0.00000 0.02375 0.02381 -2.81270 D64 -0.35736 0.00035 0.00000 0.02441 0.02412 -0.33324 D65 -2.47831 0.00026 0.00000 0.02593 0.02595 -2.45236 D66 1.74614 -0.00001 0.00000 0.03176 0.03206 1.77820 D67 0.60600 -0.00008 0.00000 0.00267 0.00313 0.60913 D68 0.28344 0.00007 0.00000 -0.00876 -0.00872 0.27472 D69 3.00174 0.00014 0.00000 0.06086 0.06093 3.06267 D70 1.83819 -0.00017 0.00000 -0.01219 -0.01214 1.82604 D71 -2.34735 -0.00008 0.00000 -0.01222 -0.01222 -2.35958 D72 -0.26429 -0.00024 0.00000 -0.01285 -0.01280 -0.27709 D73 -0.10106 0.00000 0.00000 0.00221 0.00223 -0.09883 D74 -2.30247 0.00009 0.00000 0.00122 0.00123 -2.30124 D75 2.06671 -0.00013 0.00000 0.00435 0.00438 2.07108 Item Value Threshold Converged? Maximum Force 0.004481 0.000015 NO RMS Force 0.000620 0.000010 NO Maximum Displacement 0.230250 0.000060 NO RMS Displacement 0.037633 0.000040 NO Predicted change in Energy=-1.684440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049330 0.058321 0.025539 2 6 0 0.018362 0.021883 1.556793 3 6 0 1.450699 -0.019421 2.100079 4 1 0 1.465421 -0.039788 3.196280 5 1 0 1.983859 -0.909567 1.742983 6 1 0 2.021662 0.859362 1.774863 7 1 0 -0.500286 0.902543 1.962825 8 1 0 -0.537322 -0.853187 1.924380 9 6 0 -1.479584 0.086136 -0.530516 10 1 0 -2.015485 -0.830181 -0.232640 11 1 0 -2.020858 0.922406 -0.064587 12 6 0 -1.502976 0.231703 -2.052965 13 6 0 -2.789870 0.297094 -2.712392 14 6 0 -3.878513 1.219481 -2.201303 15 1 0 -4.770035 1.165090 -2.830952 16 1 0 -4.164765 0.962369 -1.178900 17 1 0 -3.501424 2.249792 -2.205404 18 1 0 -2.735139 0.241251 -3.797690 19 1 0 -0.866821 -0.528207 -2.528377 20 1 0 0.487661 0.938383 -0.355011 21 1 0 0.478905 -0.819186 -0.379013 22 1 0 -0.890514 1.302173 -2.330928 23 8 0 -0.094955 2.425726 -2.699946 24 6 0 -0.817127 3.559281 -2.416464 25 1 0 -0.483325 4.114302 -1.503139 26 1 0 -0.788089 4.320856 -3.234097 27 1 0 -1.906448 3.375270 -2.247524 28 35 0 -3.865666 -1.733262 -2.532670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533183 0.000000 3 C 2.561219 1.532467 0.000000 4 H 3.515351 2.187625 1.096489 0.000000 5 H 2.832009 2.182990 1.097332 1.771261 0.000000 6 H 2.826801 2.182232 1.097280 1.771524 1.769620 7 H 2.160821 1.099737 2.162221 2.504676 3.082702 8 H 2.162078 1.099842 2.162929 2.508053 2.528327 9 C 1.534796 2.569987 3.939255 4.751623 4.260946 10 H 2.172984 2.839827 4.255977 4.949639 4.461405 11 H 2.154458 2.756489 4.198157 4.869622 4.760377 12 C 2.542307 3.922862 5.102453 6.036527 5.279179 13 C 3.881216 5.117407 6.422031 7.289266 6.640398 14 C 4.579275 5.544652 6.959688 7.699175 7.379542 15 H 5.627569 6.594541 8.025937 8.755579 8.416660 16 H 4.382326 5.085969 6.576400 7.200383 7.060249 17 H 4.657962 5.613074 6.943344 7.686997 7.460539 18 H 4.675908 6.024980 7.236910 8.163290 7.368336 19 H 2.744958 4.216013 5.201189 6.200775 5.149401 20 H 1.098948 2.171453 2.805761 3.811102 3.170978 21 H 1.101233 2.160288 2.780270 3.789907 2.603060 22 H 2.794226 4.192800 5.182828 6.156405 5.454407 23 O 3.610396 4.889901 5.604286 6.578679 5.931717 24 C 4.337005 5.384979 6.192681 7.047426 6.716928 25 H 4.356167 5.134469 5.814748 6.567999 6.470206 26 H 5.416659 6.487231 7.232123 8.089702 7.733844 27 H 4.429205 5.424290 6.457245 7.257212 7.029826 28 Br 4.931392 5.906769 7.256951 8.006823 7.292230 6 7 8 9 10 6 H 0.000000 7 H 2.529311 0.000000 8 H 3.082787 1.756542 0.000000 9 C 4.262790 2.800410 2.792258 0.000000 10 H 4.814891 3.180916 2.615001 1.102523 0.000000 11 H 4.441792 2.534351 3.051164 1.099734 1.760634 12 C 5.241115 4.193087 4.234235 1.529571 2.168835 13 C 6.603215 5.240841 5.281740 2.553808 2.831888 14 C 7.124019 5.371483 5.699191 3.135420 3.398180 15 H 8.211830 6.424950 6.678509 4.157309 4.280173 16 H 6.856180 4.827258 5.107341 2.897996 2.954327 17 H 6.948403 5.309995 5.955628 3.402131 3.947917 18 H 7.352725 6.214130 6.226579 3.503556 3.791497 19 H 5.365310 4.727821 4.476743 2.178152 2.584768 20 H 2.625979 2.519859 3.075051 2.151088 3.067333 21 H 3.136368 3.067144 2.517835 2.162924 2.498705 22 H 5.053155 4.329931 4.783092 2.251052 3.196139 23 O 5.192059 4.921972 5.686067 3.478118 4.514085 24 C 5.737204 5.131941 6.196055 4.007292 5.047032 25 H 5.254988 4.725314 6.035458 4.262001 5.330065 26 H 6.705694 6.227013 7.310506 5.071525 6.086742 27 H 6.159500 5.081211 6.095830 3.734800 4.664490 28 Br 7.741910 6.203445 5.631847 3.607245 3.086886 11 12 13 14 15 11 H 0.000000 12 C 2.167699 0.000000 13 C 2.827236 1.447487 0.000000 14 C 2.846874 2.576992 1.515636 0.000000 15 H 3.907639 3.485707 2.165301 1.092807 0.000000 16 H 2.416532 2.895338 2.164376 1.092408 1.771080 17 H 2.921836 2.844243 2.139246 1.097157 1.782487 18 H 3.861376 2.135974 1.088111 2.193784 2.434925 19 H 3.083235 1.099169 2.100738 3.497382 4.265429 20 H 2.525326 2.710180 4.087873 4.748820 5.815931 21 H 3.062813 2.798988 4.168408 5.144317 6.123784 22 H 2.560899 1.264231 2.182488 2.991953 3.914014 23 O 3.593632 2.686046 3.434210 4.002372 4.843835 24 C 3.732748 3.416913 3.823762 3.859151 4.639982 25 H 3.823825 4.051737 4.620987 4.516051 5.369992 26 H 4.807804 4.315936 4.524374 4.498434 5.096791 27 H 3.285551 3.175320 3.236001 2.922088 3.664070 28 Br 4.067840 3.110226 2.304773 2.971306 3.050787 16 17 18 19 20 16 H 0.000000 17 H 1.775159 0.000000 18 H 3.069511 2.675220 0.000000 19 H 3.862556 3.842229 2.386176 0.000000 20 H 4.724874 4.588742 4.767019 2.951106 0.000000 21 H 5.037601 5.347649 4.810609 2.552531 1.757755 22 H 3.487601 2.780394 2.584490 1.841151 2.436382 23 O 4.584577 3.446673 3.598269 3.057930 2.837314 24 C 4.413865 2.994121 4.073804 4.089322 3.580666 25 H 4.857243 3.616420 5.033502 4.769808 3.513898 26 H 5.187024 3.565067 4.555416 4.900780 4.621450 27 H 3.473333 1.952543 3.593301 4.049300 3.905353 28 Br 3.031267 4.013040 2.603280 3.231910 5.552597 21 22 23 24 25 21 H 0.000000 22 H 3.191464 0.000000 23 O 4.030571 1.425293 0.000000 24 C 5.000188 2.259920 1.373623 0.000000 25 H 5.150617 2.959579 2.105817 1.119658 0.000000 26 H 6.014716 3.152563 2.087407 1.117749 1.769678 27 H 5.174428 2.310154 2.094714 1.117597 1.767924 28 Br 4.934477 4.255125 5.616353 6.108854 6.833313 26 27 28 26 H 0.000000 27 H 1.765839 0.000000 28 Br 6.827578 5.478771 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 -2.222132 -0.829962 0.307892 2 6 0 -3.100795 -1.715463 -0.583449 3 6 0 -4.465501 -2.035443 0.035942 4 1 0 -5.071106 -2.665043 -0.626731 5 1 0 -4.352553 -2.567006 0.989263 6 1 0 -5.033294 -1.117921 0.235407 7 1 0 -3.248161 -1.218942 -1.553589 8 1 0 -2.569129 -2.653406 -0.800814 9 6 0 -0.847148 -0.513999 -0.296412 10 1 0 -0.277347 -1.446910 -0.439800 11 1 0 -0.994388 -0.088051 -1.299560 12 6 0 -0.045918 0.457603 0.571692 13 6 0 1.264111 0.864318 0.109496 14 6 0 1.474388 1.329521 -1.317572 15 1 0 2.512581 1.625261 -1.487631 16 1 0 1.221448 0.541135 -2.030190 17 1 0 0.822293 2.190681 -1.509742 18 1 0 1.838645 1.425518 0.843629 19 1 0 0.007505 0.101454 1.610189 20 1 0 -2.734361 0.119131 0.518912 21 1 0 -2.083948 -1.324576 1.282046 22 1 0 -0.739758 1.508136 0.686782 23 8 0 -1.540877 2.655888 0.955732 24 6 0 -1.558064 3.428016 -0.180209 25 1 0 -2.510598 3.381673 -0.766865 26 1 0 -1.404374 4.516874 0.020121 27 1 0 -0.762458 3.167311 -0.920524 28 35 0 2.706068 -0.932856 0.163399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8439250 0.3893959 0.2877653 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 788.1589752485 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.000620 -0.001323 0.003097 Ang= -0.39 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= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2150 1999. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2147 1888. Error on total polarization charges = 0.01213 SCF Done: E(RB3LYP) = -2962.69328014 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013860 -0.000140631 -0.000004826 2 6 0.000008699 -0.000018953 0.000012541 3 6 0.000011942 -0.000006779 -0.000007611 4 1 0.000002619 -0.000003459 -0.000007880 5 1 0.000001225 0.000001171 -0.000007422 6 1 0.000003075 -0.000002315 -0.000004766 7 1 0.000009272 -0.000000769 -0.000001926 8 1 0.000006836 0.000002025 -0.000012175 9 6 0.000318996 0.000086621 0.000015840 10 1 -0.000006316 0.000047104 0.000046890 11 1 -0.000012852 -0.000012973 -0.000028285 12 6 0.001851965 0.002326355 0.001927885 13 6 -0.000357528 -0.000533121 0.000548918 14 6 0.000026902 -0.000858451 -0.000265229 15 1 0.000002651 0.000217491 0.000100581 16 1 -0.000151464 0.001056435 0.000741728 17 1 -0.002021263 -0.001204973 -0.000337008 18 1 0.000110143 0.001101451 0.000036901 19 1 0.000061989 0.000314207 0.000259319 20 1 -0.000109805 0.000060231 -0.000020504 21 1 0.000017025 0.000055184 -0.000051927 22 1 -0.002603414 -0.001283179 -0.004198346 23 8 0.001415817 -0.000165410 0.002039995 24 6 0.000177162 0.000288795 0.000019059 25 1 0.000033331 0.000127552 0.000045033 26 1 0.000090935 0.000101022 -0.000043532 27 1 0.002263716 0.001511565 -0.000025722 28 35 -0.001137799 -0.003066197 -0.000777532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198346 RMS 0.000939490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033518 RMS 0.000397156 Search for a saddle point. Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04945 0.00013 0.00045 0.00204 0.00219 Eigenvalues --- 0.00264 0.00269 0.00310 0.00371 0.00493 Eigenvalues --- 0.00934 0.01125 0.01510 0.02165 0.02736 Eigenvalues --- 0.02916 0.03178 0.03267 0.03401 0.03612 Eigenvalues --- 0.03970 0.03974 0.04006 0.04124 0.04436 Eigenvalues --- 0.04563 0.04713 0.04720 0.05114 0.06150 Eigenvalues --- 0.06574 0.07033 0.07141 0.07317 0.07468 Eigenvalues --- 0.07770 0.08098 0.08582 0.09868 0.10487 Eigenvalues --- 0.11001 0.11271 0.11708 0.12486 0.12627 Eigenvalues --- 0.13431 0.13580 0.13834 0.14530 0.16058 Eigenvalues --- 0.16139 0.18324 0.19502 0.22447 0.22777 Eigenvalues --- 0.26137 0.27235 0.27566 0.27747 0.28343 Eigenvalues --- 0.29257 0.30799 0.31206 0.32085 0.32221 Eigenvalues --- 0.32389 0.32822 0.33192 0.33293 0.33325 Eigenvalues --- 0.33431 0.33507 0.33631 0.33694 0.34474 Eigenvalues --- 0.35166 0.38265 0.42554 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.73046 -0.47140 -0.36593 0.11725 0.09727 A35 D61 D63 R26 A27 1 0.08237 0.07520 0.07238 -0.06341 0.06314 RFO step: Lambda0=8.967183926D-09 Lambda=-2.15548201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03171261 RMS(Int)= 0.00323974 Iteration 2 RMS(Cart)= 0.00257344 RMS(Int)= 0.00013350 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00012836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 -0.00002 0.00000 -0.00024 -0.00024 2.89705 R2 2.90034 -0.00010 0.00000 -0.00027 -0.00027 2.90007 R3 2.07671 0.00000 0.00000 -0.00018 -0.00018 2.07653 R4 2.08103 -0.00002 0.00000 -0.00018 -0.00018 2.08085 R5 2.89594 0.00001 0.00000 0.00000 0.00000 2.89594 R6 2.07820 -0.00000 0.00000 -0.00006 -0.00006 2.07814 R7 2.07840 -0.00001 0.00000 -0.00006 -0.00006 2.07834 R8 2.07206 -0.00001 0.00000 -0.00006 -0.00006 2.07201 R9 2.07366 -0.00000 0.00000 -0.00004 -0.00004 2.07362 R10 2.07356 0.00000 0.00000 -0.00003 -0.00003 2.07353 R11 2.08347 -0.00002 0.00000 -0.00055 -0.00055 2.08292 R12 2.07820 -0.00001 0.00000 -0.00053 -0.00053 2.07766 R13 2.89047 -0.00006 0.00000 0.00036 0.00036 2.89083 R14 2.73535 0.00090 0.00000 0.00043 0.00062 2.73598 R15 2.07713 -0.00029 0.00000 -0.00111 -0.00111 2.07602 R16 2.38905 -0.00109 0.00000 -0.04575 -0.04578 2.34327 R17 2.86414 -0.00045 0.00000 -0.00790 -0.00803 2.85611 R18 2.05623 -0.00009 0.00000 -0.00042 -0.00042 2.05581 R19 4.35539 0.00216 0.00000 0.09734 0.09734 4.45273 R20 2.06511 -0.00007 0.00000 -0.00131 -0.00131 2.06380 R21 2.06435 0.00019 0.00000 0.00202 0.00204 2.06639 R22 2.07333 0.00071 0.00000 0.00143 0.00143 2.07476 R23 5.72826 0.00134 0.00000 0.14724 0.14731 5.87557 R24 3.68977 0.00303 0.00000 0.21819 0.21813 3.90790 R25 2.69341 0.00037 0.00000 0.04878 0.04876 2.74218 R26 2.59577 0.00010 0.00000 -0.00299 -0.00302 2.59276 R27 2.11585 0.00011 0.00000 0.00109 0.00109 2.11693 R28 2.11224 0.00010 0.00000 0.00098 0.00098 2.11322 R29 2.11195 0.00022 0.00000 0.00102 0.00095 2.11291 A1 1.98605 0.00020 0.00000 0.00030 0.00030 1.98634 A2 1.92123 -0.00000 0.00000 0.00118 0.00118 1.92241 A3 1.90370 -0.00005 0.00000 0.00056 0.00056 1.90425 A4 1.89166 -0.00015 0.00000 -0.00185 -0.00185 1.88981 A5 1.90535 -0.00004 0.00000 -0.00014 -0.00014 1.90521 A6 1.85097 0.00004 0.00000 -0.00008 -0.00008 1.85089 A7 1.97793 -0.00006 0.00000 -0.00068 -0.00068 1.97725 A8 1.90592 0.00002 0.00000 0.00025 0.00025 1.90617 A9 1.90752 0.00001 0.00000 0.00012 0.00012 1.90764 A10 1.90868 0.00002 0.00000 -0.00003 -0.00003 1.90864 A11 1.90954 0.00002 0.00000 0.00019 0.00019 1.90972 A12 1.84987 -0.00001 0.00000 0.00021 0.00021 1.85008 A13 1.94709 0.00000 0.00000 -0.00015 -0.00015 1.94694 A14 1.93973 -0.00000 0.00000 0.00003 0.00003 1.93976 A15 1.93873 -0.00000 0.00000 -0.00012 -0.00012 1.93861 A16 1.87942 0.00000 0.00000 0.00010 0.00010 1.87952 A17 1.87989 -0.00000 0.00000 0.00009 0.00009 1.87998 A18 1.87590 -0.00000 0.00000 0.00006 0.00006 1.87596 A19 1.91773 0.00012 0.00000 0.00153 0.00152 1.91925 A20 1.89541 0.00012 0.00000 0.00152 0.00152 1.89694 A21 1.95691 -0.00038 0.00000 -0.00344 -0.00344 1.95347 A22 1.85282 -0.00008 0.00000 0.00118 0.00118 1.85400 A23 1.91833 0.00012 0.00000 -0.00171 -0.00171 1.91662 A24 1.91963 0.00011 0.00000 0.00122 0.00123 1.92086 A25 2.06161 0.00012 0.00000 0.00304 0.00302 2.06463 A26 1.93463 -0.00007 0.00000 -0.00106 -0.00108 1.93355 A27 1.86713 -0.00037 0.00000 -0.00054 -0.00078 1.86636 A28 1.92702 -0.00003 0.00000 0.00162 0.00161 1.92863 A29 1.86742 0.00064 0.00000 0.01627 0.01635 1.88376 A30 1.78228 -0.00033 0.00000 -0.02256 -0.02253 1.75975 A31 2.10884 -0.00030 0.00000 0.00575 0.00568 2.11452 A32 1.99035 0.00003 0.00000 0.00327 0.00329 1.99364 A33 1.91735 0.00074 0.00000 0.00192 0.00193 1.91928 A34 1.98635 -0.00015 0.00000 -0.01235 -0.01226 1.97409 A35 1.74625 -0.00012 0.00000 0.00170 0.00164 1.74789 A36 1.62687 -0.00000 0.00000 -0.00061 -0.00062 1.62625 A37 1.94056 0.00026 0.00000 0.00429 0.00430 1.94486 A38 1.93968 0.00010 0.00000 0.01711 0.01669 1.95638 A39 1.90009 -0.00043 0.00000 -0.01010 -0.01004 1.89005 A40 1.88995 -0.00012 0.00000 0.00348 0.00344 1.89339 A41 1.90178 -0.00005 0.00000 -0.01220 -0.01231 1.88947 A42 1.89081 0.00024 0.00000 -0.00325 -0.00303 1.88778 A43 1.33406 0.00003 0.00000 -0.02685 -0.02687 1.30718 A44 2.53595 0.00011 0.00000 -0.04798 -0.04814 2.48781 A45 3.03970 -0.00078 0.00000 -0.02002 -0.01983 3.01986 A46 1.87931 -0.00004 0.00000 -0.02104 -0.02128 1.85803 A47 2.00499 0.00014 0.00000 -0.00058 -0.00040 2.00459 A48 1.97975 0.00008 0.00000 0.00344 0.00338 1.98313 A49 1.99080 -0.00047 0.00000 0.00141 0.00116 1.99196 A50 1.82472 -0.00008 0.00000 -0.00159 -0.00159 1.82313 A51 1.82234 0.00009 0.00000 0.00091 0.00081 1.82314 A52 1.82149 0.00029 0.00000 -0.00429 -0.00403 1.81746 A53 2.67782 -0.00010 0.00000 0.00361 0.00328 2.68110 A54 0.79188 -0.00027 0.00000 -0.01988 -0.01963 0.77225 D1 3.13181 0.00003 0.00000 0.00207 0.00207 3.13388 D2 -1.01909 0.00003 0.00000 0.00175 0.00175 -1.01735 D3 0.99726 0.00004 0.00000 0.00220 0.00220 0.99947 D4 -1.02417 -0.00003 0.00000 0.00075 0.00075 -1.02342 D5 1.10811 -0.00003 0.00000 0.00042 0.00042 1.10854 D6 3.12446 -0.00002 0.00000 0.00088 0.00088 3.12535 D7 0.99990 -0.00001 0.00000 0.00164 0.00164 1.00153 D8 3.13218 -0.00002 0.00000 0.00131 0.00131 3.13349 D9 -1.13465 -0.00001 0.00000 0.00177 0.00177 -1.13288 D10 -1.08037 0.00000 0.00000 -0.00044 -0.00044 -1.08081 D11 0.93925 0.00004 0.00000 0.00267 0.00268 0.94192 D12 3.06405 0.00002 0.00000 0.00303 0.00303 3.06709 D13 3.05932 -0.00002 0.00000 -0.00079 -0.00079 3.05853 D14 -1.20424 0.00003 0.00000 0.00232 0.00233 -1.20192 D15 0.92056 0.00000 0.00000 0.00268 0.00268 0.92325 D16 1.05063 0.00004 0.00000 0.00038 0.00038 1.05101 D17 3.07025 0.00009 0.00000 0.00349 0.00350 3.07375 D18 -1.08813 0.00006 0.00000 0.00385 0.00385 -1.08428 D19 3.13665 0.00000 0.00000 0.00067 0.00067 3.13732 D20 -1.04876 0.00000 0.00000 0.00072 0.00072 -1.04804 D21 1.03896 -0.00000 0.00000 0.00073 0.00073 1.03969 D22 1.00591 0.00001 0.00000 0.00084 0.00084 1.00674 D23 3.10368 0.00001 0.00000 0.00088 0.00088 3.10456 D24 -1.09179 0.00000 0.00000 0.00090 0.00090 -1.09089 D25 -1.01310 -0.00001 0.00000 0.00049 0.00049 -1.01261 D26 1.08468 -0.00001 0.00000 0.00054 0.00054 1.08521 D27 -3.11079 -0.00001 0.00000 0.00056 0.00056 -3.11024 D28 -3.12202 -0.00019 0.00000 -0.01953 -0.01955 -3.14157 D29 0.91316 -0.00019 0.00000 -0.02362 -0.02361 0.88955 D30 -1.01639 0.00043 0.00000 0.00352 0.00353 -1.01286 D31 1.02275 -0.00017 0.00000 -0.01790 -0.01792 1.00483 D32 -1.22525 -0.00017 0.00000 -0.02199 -0.02198 -1.24723 D33 3.12838 0.00045 0.00000 0.00515 0.00516 3.13354 D34 -1.01113 -0.00022 0.00000 -0.01905 -0.01907 -1.03020 D35 3.02405 -0.00022 0.00000 -0.02314 -0.02313 3.00092 D36 1.09449 0.00040 0.00000 0.00400 0.00401 1.09850 D37 0.83506 0.00016 0.00000 -0.02238 -0.02237 0.81269 D38 -2.98115 -0.00050 0.00000 -0.03209 -0.03201 -3.01316 D39 -1.18205 -0.00009 0.00000 -0.03023 -0.03014 -1.21219 D40 3.08661 0.00014 0.00000 -0.01956 -0.01958 3.06703 D41 -0.72959 -0.00052 0.00000 -0.02927 -0.02923 -0.75882 D42 1.06950 -0.00011 0.00000 -0.02741 -0.02735 1.04215 D43 -1.27042 0.00007 0.00000 -0.03676 -0.03675 -1.30717 D44 1.19656 -0.00060 0.00000 -0.04647 -0.04640 1.15016 D45 2.99566 -0.00019 0.00000 -0.04461 -0.04453 2.95113 D46 1.92434 -0.00040 0.00000 -0.10746 -0.10732 1.81702 D47 -2.13369 -0.00009 0.00000 -0.09403 -0.09380 -2.22750 D48 -0.10887 -0.00002 0.00000 -0.09596 -0.09593 -0.20479 D49 3.11257 -0.00055 0.00000 0.01736 0.01746 3.13003 D50 -1.06392 -0.00045 0.00000 0.03634 0.03650 -1.02742 D51 1.01728 -0.00037 0.00000 0.03633 0.03644 1.05372 D52 0.64418 0.00005 0.00000 0.02154 0.02158 0.66576 D53 2.75087 0.00014 0.00000 0.04051 0.04062 2.79150 D54 -1.45111 0.00023 0.00000 0.04051 0.04056 -1.41055 D55 -1.06752 0.00015 0.00000 0.02441 0.02447 -1.04305 D56 1.03917 0.00024 0.00000 0.04338 0.04351 1.08269 D57 3.12037 0.00032 0.00000 0.04338 0.04345 -3.11936 D58 1.81687 -0.00015 0.00000 0.00263 0.00281 1.81968 D59 -0.41931 -0.00010 0.00000 -0.00615 -0.00588 -0.42519 D60 -2.42421 0.00007 0.00000 0.00640 0.00661 -2.41760 D61 -0.72595 -0.00037 0.00000 -0.02515 -0.02515 -0.75110 D62 1.41031 -0.00006 0.00000 -0.00659 -0.00648 1.40383 D63 -2.81270 -0.00005 0.00000 -0.02096 -0.02088 -2.83358 D64 -0.33324 -0.00010 0.00000 -0.05231 -0.05186 -0.38510 D65 -2.45236 -0.00013 0.00000 -0.04393 -0.04373 -2.49609 D66 1.77820 -0.00009 0.00000 -0.03950 -0.03941 1.73879 D67 0.60913 -0.00001 0.00000 0.01133 0.01120 0.62033 D68 0.27472 -0.00016 0.00000 0.04350 0.04413 0.31885 D69 3.06267 0.00016 0.00000 0.11319 0.11356 -3.10695 D70 1.82604 0.00002 0.00000 -0.00892 -0.00868 1.81736 D71 -2.35958 0.00009 0.00000 -0.00879 -0.00846 -2.36804 D72 -0.27709 0.00018 0.00000 -0.01083 -0.01039 -0.28748 D73 -0.09883 -0.00003 0.00000 0.01111 0.01140 -0.08743 D74 -2.30124 0.00003 0.00000 0.01026 0.01056 -2.29068 D75 2.07108 -0.00001 0.00000 0.01323 0.01347 2.08455 Item Value Threshold Converged? Maximum Force 0.003034 0.000015 NO RMS Force 0.000397 0.000010 NO Maximum Displacement 0.138836 0.000060 NO RMS Displacement 0.033669 0.000040 NO Predicted change in Energy=-1.114214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058502 0.072711 0.022327 2 6 0 0.017874 0.034340 1.552997 3 6 0 1.453540 -0.011907 2.087019 4 1 0 1.475060 -0.034252 3.183039 5 1 0 1.981946 -0.902847 1.724938 6 1 0 2.024730 0.865923 1.759690 7 1 0 -0.495393 0.916172 1.963218 8 1 0 -0.538181 -0.839476 1.922901 9 6 0 -1.491500 0.108397 -0.525764 10 1 0 -2.031514 -0.804900 -0.227124 11 1 0 -2.026330 0.948013 -0.059075 12 6 0 -1.517213 0.251464 -2.048604 13 6 0 -2.803327 0.299645 -2.711753 14 6 0 -3.916516 1.182158 -2.195741 15 1 0 -4.809171 1.104689 -2.820145 16 1 0 -4.191446 0.937598 -1.166023 17 1 0 -3.569637 2.223570 -2.219203 18 1 0 -2.746764 0.274882 -3.797888 19 1 0 -0.868261 -0.498216 -2.521592 20 1 0 0.479264 0.950733 -0.361547 21 1 0 0.463099 -0.806562 -0.386719 22 1 0 -0.906496 1.294997 -2.323704 23 8 0 -0.058353 2.412082 -2.695800 24 6 0 -0.763472 3.551105 -2.399336 25 1 0 -0.426812 4.085940 -1.474386 26 1 0 -0.718834 4.327668 -3.202752 27 1 0 -1.857706 3.383426 -2.242208 28 35 0 -3.852054 -1.806731 -2.587540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533054 0.000000 3 C 2.560544 1.532467 0.000000 4 H 3.514734 2.187495 1.096459 0.000000 5 H 2.830905 2.182994 1.097310 1.771284 0.000000 6 H 2.826211 2.182138 1.097264 1.771546 1.769628 7 H 2.160870 1.099706 2.162174 2.504786 3.082664 8 H 2.162026 1.099809 2.163044 2.507882 2.528685 9 C 1.534653 2.570008 3.938828 4.751425 4.260645 10 H 2.173753 2.841328 4.257899 4.951684 4.464079 11 H 2.155255 2.759047 4.199602 4.871948 4.761791 12 C 2.539399 3.921118 5.098835 6.033690 5.274104 13 C 3.880819 5.120317 6.422320 7.291409 6.635439 14 C 4.586390 5.554273 6.971752 7.712329 7.383145 15 H 5.631473 6.600787 8.034214 8.765100 8.414705 16 H 4.386506 5.091888 6.584050 7.208892 7.060855 17 H 4.688147 5.647341 6.983782 7.728580 7.493384 18 H 4.675647 6.027691 7.235809 8.164111 7.365416 19 H 2.730054 4.203704 5.183296 6.184596 5.130343 20 H 1.098852 2.172128 2.805596 3.811285 3.169737 21 H 1.101139 2.160518 2.780617 3.789947 2.602933 22 H 2.777939 4.180016 5.170324 6.145155 5.437382 23 O 3.586206 4.869471 5.571077 6.549554 5.890204 24 C 4.296587 5.347810 6.143092 7.002051 6.662180 25 H 4.299048 5.077229 5.745579 6.502669 6.397326 26 H 5.379761 6.449229 7.178635 8.038522 7.676889 27 H 4.396145 5.397940 6.421436 7.226421 6.989514 28 Br 4.973404 5.959021 7.295356 8.051050 7.310953 6 7 8 9 10 6 H 0.000000 7 H 2.528827 0.000000 8 H 3.082781 1.756633 0.000000 9 C 4.261574 2.799957 2.793428 0.000000 10 H 4.815828 3.181094 2.617985 1.102231 0.000000 11 H 4.441366 2.536622 3.055803 1.099453 1.760957 12 C 5.236986 4.192931 4.233380 1.529762 2.167534 13 C 6.604892 5.249954 5.282849 2.556563 2.826499 14 C 7.144497 5.391825 5.697663 3.134085 3.372993 15 H 8.230073 6.443973 6.672153 4.154964 4.252725 16 H 6.870646 4.842873 5.103508 2.896069 2.929699 17 H 6.997981 5.352842 5.977374 3.414725 3.937744 18 H 7.348684 6.218542 6.232741 3.508590 3.798404 19 H 5.344123 4.717314 4.469780 2.177094 2.590714 20 H 2.625891 2.521048 3.075508 2.149513 3.066648 21 H 3.137351 3.067364 2.517536 2.162624 2.499714 22 H 5.044829 4.323218 4.767105 2.232227 3.173466 23 O 5.155699 4.912759 5.668798 3.474181 4.509624 24 C 5.681705 5.103588 6.165200 3.986544 5.030032 25 H 5.180523 4.676457 5.984454 4.225434 5.296324 26 H 6.643542 6.194794 7.280407 5.056236 6.076245 27 H 6.117705 5.062494 6.076362 3.715656 4.651113 28 Br 7.783192 6.276207 5.679913 3.672990 3.144773 11 12 13 14 15 11 H 0.000000 12 C 2.168549 0.000000 13 C 2.839156 1.447817 0.000000 14 C 2.862337 2.577691 1.511386 0.000000 15 H 3.923298 3.487156 2.164084 1.092115 0.000000 16 H 2.431702 2.898491 2.173279 1.093488 1.773591 17 H 2.945335 2.851447 2.128691 1.097913 1.774675 18 H 3.866634 2.138303 1.087889 2.181362 2.428597 19 H 3.081671 1.098580 2.101719 3.495954 4.264882 20 H 2.523786 2.705746 4.089350 4.768722 5.834034 21 H 3.063191 2.793371 4.159208 5.138930 6.113206 22 H 2.550093 1.240007 2.176988 3.014851 3.938724 23 O 3.601216 2.686151 3.463745 4.080220 4.928997 24 C 3.721253 3.402759 3.851052 3.949056 4.746547 25 H 3.795807 4.027642 4.638419 4.596774 5.468454 26 H 4.797324 4.311021 4.561925 4.597116 5.221574 27 H 3.275018 3.156358 3.259506 3.014372 3.773301 28 Br 4.161132 3.158813 2.356284 3.015148 3.073523 16 17 18 19 20 16 H 0.000000 17 H 1.774699 0.000000 18 H 3.074575 2.639460 0.000000 19 H 3.865578 3.846686 2.399039 0.000000 20 H 4.739503 4.632991 4.761562 2.929347 0.000000 21 H 5.031322 5.366811 4.807164 2.534814 1.757550 22 H 3.501265 2.822320 2.569132 1.804504 2.426708 23 O 4.647234 3.548493 3.606907 3.025911 2.805942 24 C 4.483579 3.109559 4.077135 4.052521 3.529718 25 H 4.917277 3.728341 5.030408 4.722923 3.448029 26 H 5.263067 3.677183 4.570750 4.876009 4.572917 27 H 3.547759 2.067971 3.587981 4.015495 3.862164 28 Br 3.109219 4.056939 2.649475 3.258770 5.596335 21 22 23 24 25 21 H 0.000000 22 H 3.169268 0.000000 23 O 3.995428 1.451097 0.000000 24 C 4.954228 2.261902 1.372027 0.000000 25 H 5.090338 2.956484 2.104617 1.120233 0.000000 26 H 5.973887 3.163073 2.088708 1.118266 1.769451 27 H 5.136631 2.296296 2.094499 1.118102 1.769332 28 Br 4.946160 4.285632 5.674705 6.187177 6.906154 26 27 28 26 H 0.000000 27 H 1.763878 0.000000 28 Br 6.915663 5.570853 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 -2.212072 -0.853077 0.293100 2 6 0 -3.086795 -1.754144 -0.586213 3 6 0 -4.434218 -2.102809 0.055147 4 1 0 -5.037674 -2.743615 -0.598634 5 1 0 -4.294668 -2.633333 1.005494 6 1 0 -5.017107 -1.197300 0.265577 7 1 0 -3.260390 -1.258528 -1.552434 8 1 0 -2.539904 -2.680600 -0.814620 9 6 0 -0.854990 -0.505130 -0.333335 10 1 0 -0.266375 -1.423706 -0.490386 11 1 0 -1.027113 -0.076217 -1.330934 12 6 0 -0.062194 0.477412 0.530526 13 6 0 1.242744 0.900215 0.067329 14 6 0 1.460452 1.339412 -1.362355 15 1 0 2.497506 1.634763 -1.535565 16 1 0 1.199312 0.554858 -2.077895 17 1 0 0.818174 2.208199 -1.557554 18 1 0 1.800262 1.496230 0.786663 19 1 0 -0.006217 0.125519 1.569716 20 1 0 -2.739275 0.084868 0.516240 21 1 0 -2.046327 -1.347296 1.263040 22 1 0 -0.765974 1.489464 0.664918 23 8 0 -1.622675 2.615911 0.985639 24 6 0 -1.688459 3.388812 -0.146065 25 1 0 -2.646351 3.302165 -0.720397 26 1 0 -1.579936 4.483986 0.052273 27 1 0 -0.891130 3.167201 -0.897934 28 35 0 2.759937 -0.898803 0.184529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8457361 0.3810039 0.2841965 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 783.5301979896 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 0.000125 -0.000280 -0.009576 Ang= 1.10 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= 14009763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1551 235. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1753 527. Error on total polarization charges = 0.01218 SCF Done: E(RB3LYP) = -2962.69404357 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019854 0.000040356 0.000114440 2 6 0.000021639 -0.000004658 -0.000008364 3 6 0.000001435 0.000002447 0.000005214 4 1 0.000009280 -0.000006165 0.000000886 5 1 -0.000001550 -0.000007864 -0.000005642 6 1 0.000002763 -0.000006697 -0.000003669 7 1 0.000000945 0.000003484 -0.000001577 8 1 0.000003700 -0.000001940 0.000003809 9 6 0.000080708 -0.000466116 0.000168959 10 1 0.000082686 0.000014712 0.000051931 11 1 -0.000087216 0.000048409 -0.000059737 12 6 -0.000862941 -0.002164148 0.002404951 13 6 0.000630820 0.000535244 0.000155330 14 6 -0.000761954 0.000567626 0.000758446 15 1 -0.000267815 -0.000631040 -0.000066555 16 1 0.000456243 0.000400106 -0.000071218 17 1 -0.001375931 -0.000767399 0.000276506 18 1 0.000180890 -0.001235428 -0.000034436 19 1 -0.000199373 -0.000351851 -0.000064170 20 1 0.000142125 -0.000153529 0.000176197 21 1 -0.000018013 -0.000004898 -0.000000514 22 1 -0.001016549 0.001973329 -0.005360980 23 8 0.000496912 -0.000602253 0.002009409 24 6 0.000141993 0.001116544 0.000100238 25 1 -0.000279920 0.000115116 -0.000033837 26 1 0.000314814 -0.000092919 -0.000213992 27 1 0.001394499 0.000791707 0.000246662 28 35 0.000929665 0.000887827 -0.000548288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360980 RMS 0.000868242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327203 RMS 0.000370448 Search for a saddle point. Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04943 -0.00084 0.00049 0.00211 0.00227 Eigenvalues --- 0.00267 0.00282 0.00299 0.00365 0.00561 Eigenvalues --- 0.00937 0.01166 0.01493 0.02190 0.02735 Eigenvalues --- 0.02927 0.03189 0.03328 0.03467 0.03617 Eigenvalues --- 0.03971 0.03975 0.04007 0.04124 0.04449 Eigenvalues --- 0.04713 0.04717 0.04753 0.05114 0.06155 Eigenvalues --- 0.06589 0.07034 0.07140 0.07316 0.07472 Eigenvalues --- 0.07822 0.08082 0.08489 0.09870 0.10554 Eigenvalues --- 0.10970 0.11291 0.11709 0.12486 0.12592 Eigenvalues --- 0.13432 0.13579 0.13834 0.14528 0.16072 Eigenvalues --- 0.16144 0.18261 0.19502 0.22416 0.22760 Eigenvalues --- 0.26138 0.27236 0.27569 0.27747 0.28346 Eigenvalues --- 0.29266 0.30808 0.31127 0.32086 0.32222 Eigenvalues --- 0.32390 0.32821 0.33193 0.33293 0.33325 Eigenvalues --- 0.33431 0.33507 0.33621 0.33694 0.34474 Eigenvalues --- 0.35168 0.38229 0.42546 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72577 -0.46692 -0.37364 0.11640 0.09965 A35 D61 D63 R23 A27 1 0.08256 0.07840 0.07495 -0.06579 0.06440 RFO step: Lambda0=1.516521777D-05 Lambda=-1.72549288D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.06182110 RMS(Int)= 0.02254627 Iteration 2 RMS(Cart)= 0.01568088 RMS(Int)= 0.00050513 Iteration 3 RMS(Cart)= 0.00056896 RMS(Int)= 0.00041564 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00041564 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89705 0.00002 0.00000 0.00046 0.00046 2.89751 R2 2.90007 0.00021 0.00000 0.00008 0.00008 2.90015 R3 2.07653 -0.00012 0.00000 -0.00072 -0.00072 2.07580 R4 2.08085 -0.00001 0.00000 0.00009 0.00009 2.08094 R5 2.89594 -0.00000 0.00000 0.00002 0.00002 2.89596 R6 2.07814 0.00001 0.00000 0.00004 0.00004 2.07818 R7 2.07834 0.00000 0.00000 0.00006 0.00006 2.07840 R8 2.07201 0.00001 0.00000 0.00004 0.00004 2.07205 R9 2.07362 0.00000 0.00000 0.00006 0.00006 2.07367 R10 2.07353 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R11 2.08292 -0.00004 0.00000 0.00029 0.00029 2.08320 R12 2.07766 0.00006 0.00000 0.00028 0.00028 2.07794 R13 2.89083 0.00053 0.00000 0.00067 0.00067 2.89150 R14 2.73598 -0.00124 0.00000 0.00832 0.00865 2.74463 R15 2.07602 0.00015 0.00000 0.00125 0.00125 2.07726 R16 2.34327 0.00233 0.00000 0.02516 0.02545 2.36872 R17 2.85611 0.00069 0.00000 0.00537 0.00587 2.86197 R18 2.05581 0.00007 0.00000 -0.00015 -0.00015 2.05566 R19 4.45273 -0.00143 0.00000 -0.08835 -0.08747 4.36526 R20 2.06380 0.00030 0.00000 0.00044 0.00044 2.06424 R21 2.06639 -0.00039 0.00000 0.00180 0.00248 2.06887 R22 2.07476 0.00036 0.00000 -0.00125 -0.00149 2.07327 R23 5.87557 0.00032 0.00000 0.14826 0.14723 6.02280 R24 3.90790 0.00185 0.00000 0.21076 0.21038 4.11828 R25 2.74218 -0.00005 0.00000 0.01136 0.01168 2.75385 R26 2.59276 0.00066 0.00000 -0.00039 -0.00045 2.59230 R27 2.11693 -0.00006 0.00000 0.00009 0.00009 2.11703 R28 2.11322 0.00010 0.00000 0.00188 0.00188 2.11510 R29 2.11291 0.00018 0.00000 0.00140 0.00103 2.11394 A1 1.98634 -0.00013 0.00000 -0.00182 -0.00182 1.98452 A2 1.92241 -0.00010 0.00000 -0.00254 -0.00254 1.91988 A3 1.90425 0.00006 0.00000 -0.00083 -0.00083 1.90342 A4 1.88981 0.00026 0.00000 0.00528 0.00528 1.89509 A5 1.90521 -0.00004 0.00000 -0.00111 -0.00111 1.90409 A6 1.85089 -0.00004 0.00000 0.00126 0.00126 1.85215 A7 1.97725 0.00003 0.00000 0.00007 0.00007 1.97732 A8 1.90617 -0.00002 0.00000 0.00001 0.00001 1.90619 A9 1.90764 0.00000 0.00000 0.00003 0.00003 1.90767 A10 1.90864 0.00001 0.00000 0.00040 0.00040 1.90905 A11 1.90972 -0.00003 0.00000 -0.00048 -0.00048 1.90924 A12 1.85008 0.00000 0.00000 -0.00003 -0.00003 1.85005 A13 1.94694 0.00001 0.00000 0.00020 0.00020 1.94714 A14 1.93976 -0.00002 0.00000 -0.00047 -0.00047 1.93928 A15 1.93861 0.00001 0.00000 0.00036 0.00036 1.93897 A16 1.87952 0.00000 0.00000 -0.00013 -0.00013 1.87939 A17 1.87998 -0.00000 0.00000 0.00006 0.00006 1.88004 A18 1.87596 0.00000 0.00000 -0.00002 -0.00002 1.87594 A19 1.91925 -0.00042 0.00000 -0.00706 -0.00706 1.91219 A20 1.89694 -0.00006 0.00000 -0.00053 -0.00055 1.89639 A21 1.95347 0.00080 0.00000 0.00749 0.00749 1.96096 A22 1.85400 0.00013 0.00000 0.00056 0.00055 1.85455 A23 1.91662 -0.00016 0.00000 -0.00127 -0.00125 1.91537 A24 1.92086 -0.00032 0.00000 0.00041 0.00040 1.92126 A25 2.06463 -0.00023 0.00000 -0.00948 -0.00940 2.05523 A26 1.93355 -0.00009 0.00000 -0.00326 -0.00348 1.93006 A27 1.86636 0.00049 0.00000 -0.00034 0.00024 1.86659 A28 1.92863 0.00004 0.00000 -0.01010 -0.01028 1.91835 A29 1.88376 -0.00034 0.00000 0.01440 0.01394 1.89770 A30 1.75975 0.00020 0.00000 0.01392 0.01379 1.77354 A31 2.11452 0.00001 0.00000 0.00051 0.00043 2.11494 A32 1.99364 -0.00002 0.00000 -0.00294 -0.00340 1.99024 A33 1.91928 -0.00051 0.00000 -0.01916 -0.01892 1.90036 A34 1.97409 0.00037 0.00000 0.00441 0.00487 1.97896 A35 1.74789 0.00039 0.00000 0.04218 0.04213 1.79002 A36 1.62625 -0.00039 0.00000 -0.02855 -0.02910 1.59715 A37 1.94486 -0.00027 0.00000 -0.00189 -0.00263 1.94223 A38 1.95638 -0.00022 0.00000 0.00003 0.00087 1.95725 A39 1.89005 0.00020 0.00000 0.00440 0.00493 1.89498 A40 1.89339 0.00013 0.00000 0.00059 0.00064 1.89403 A41 1.88947 0.00013 0.00000 -0.00660 -0.00621 1.88326 A42 1.88778 0.00006 0.00000 0.00336 0.00224 1.89001 A43 1.30718 -0.00010 0.00000 -0.05822 -0.05786 1.24932 A44 2.48781 0.00009 0.00000 -0.03946 -0.04104 2.44676 A45 3.01986 0.00006 0.00000 -0.01859 -0.01851 3.00135 A46 1.85803 0.00071 0.00000 0.01836 0.01846 1.87649 A47 2.00459 0.00042 0.00000 -0.00614 -0.00556 1.99903 A48 1.98313 -0.00026 0.00000 0.00466 0.00448 1.98761 A49 1.99196 -0.00051 0.00000 0.00850 0.00768 1.99964 A50 1.82313 0.00001 0.00000 -0.00047 -0.00049 1.82264 A51 1.82314 -0.00020 0.00000 -0.00116 -0.00135 1.82179 A52 1.81746 0.00060 0.00000 -0.00646 -0.00578 1.81169 A53 2.68110 -0.00029 0.00000 -0.00973 -0.01088 2.67022 A54 0.77225 -0.00002 0.00000 -0.01925 -0.02006 0.75219 D1 3.13388 -0.00012 0.00000 -0.00869 -0.00869 3.12519 D2 -1.01735 -0.00010 0.00000 -0.00812 -0.00812 -1.02547 D3 0.99947 -0.00010 0.00000 -0.00814 -0.00814 0.99133 D4 -1.02342 0.00006 0.00000 -0.00501 -0.00501 -1.02843 D5 1.10854 0.00008 0.00000 -0.00443 -0.00443 1.10410 D6 3.12535 0.00007 0.00000 -0.00445 -0.00445 3.12090 D7 1.00153 -0.00002 0.00000 -0.00540 -0.00540 0.99613 D8 3.13349 0.00000 0.00000 -0.00483 -0.00483 3.12867 D9 -1.13288 -0.00000 0.00000 -0.00484 -0.00484 -1.13772 D10 -1.08081 0.00006 0.00000 0.01079 0.01078 -1.07003 D11 0.94192 -0.00005 0.00000 0.00725 0.00725 0.94918 D12 3.06709 0.00002 0.00000 0.01226 0.01227 3.07935 D13 3.05853 0.00009 0.00000 0.01139 0.01138 3.06992 D14 -1.20192 -0.00003 0.00000 0.00786 0.00786 -1.19406 D15 0.92325 0.00005 0.00000 0.01286 0.01287 0.93612 D16 1.05101 0.00001 0.00000 0.00765 0.00764 1.05865 D17 3.07375 -0.00010 0.00000 0.00411 0.00411 3.07786 D18 -1.08428 -0.00003 0.00000 0.00912 0.00913 -1.07515 D19 3.13732 0.00001 0.00000 -0.00047 -0.00047 3.13686 D20 -1.04804 -0.00000 0.00000 -0.00082 -0.00082 -1.04886 D21 1.03969 -0.00000 0.00000 -0.00092 -0.00092 1.03877 D22 1.00674 0.00000 0.00000 -0.00082 -0.00082 1.00592 D23 3.10456 -0.00001 0.00000 -0.00118 -0.00118 3.10338 D24 -1.09089 -0.00001 0.00000 -0.00128 -0.00128 -1.09217 D25 -1.01261 0.00001 0.00000 -0.00074 -0.00074 -1.01335 D26 1.08521 -0.00000 0.00000 -0.00109 -0.00109 1.08412 D27 -3.11024 -0.00000 0.00000 -0.00120 -0.00120 -3.11143 D28 -3.14157 -0.00020 0.00000 -0.04831 -0.04824 3.09338 D29 0.88955 0.00004 0.00000 -0.02147 -0.02149 0.86806 D30 -1.01286 -0.00040 0.00000 -0.03600 -0.03606 -1.04892 D31 1.00483 -0.00009 0.00000 -0.04352 -0.04345 0.96138 D32 -1.24723 0.00015 0.00000 -0.01669 -0.01671 -1.26394 D33 3.13354 -0.00030 0.00000 -0.03121 -0.03127 3.10227 D34 -1.03020 0.00004 0.00000 -0.04369 -0.04362 -1.07382 D35 3.00092 0.00028 0.00000 -0.01686 -0.01688 2.98404 D36 1.09850 -0.00017 0.00000 -0.03138 -0.03144 1.06707 D37 0.81269 0.00008 0.00000 0.00531 0.00514 0.81783 D38 -3.01316 0.00074 0.00000 0.00985 0.00972 -3.00345 D39 -1.21219 -0.00002 0.00000 -0.03621 -0.03642 -1.24861 D40 3.06703 -0.00021 0.00000 -0.01827 -0.01828 3.04875 D41 -0.75882 0.00044 0.00000 -0.01374 -0.01371 -0.77253 D42 1.04215 -0.00032 0.00000 -0.05980 -0.05984 0.98231 D43 -1.30717 -0.00013 0.00000 0.00055 0.00001 -1.30716 D44 1.15016 0.00052 0.00000 0.00508 0.00458 1.15474 D45 2.95113 -0.00024 0.00000 -0.04098 -0.04155 2.90958 D46 1.81702 -0.00006 0.00000 -0.32851 -0.32864 1.48838 D47 -2.22750 -0.00024 0.00000 -0.33115 -0.33107 -2.55857 D48 -0.20479 -0.00023 0.00000 -0.33078 -0.33086 -0.53566 D49 3.13003 0.00064 0.00000 0.06041 0.06018 -3.09297 D50 -1.02742 0.00045 0.00000 0.05983 0.05973 -0.96768 D51 1.05372 0.00052 0.00000 0.06687 0.06627 1.11999 D52 0.66576 0.00012 0.00000 0.05852 0.05856 0.72432 D53 2.79150 -0.00006 0.00000 0.05794 0.05811 2.84961 D54 -1.41055 0.00000 0.00000 0.06498 0.06465 -1.34590 D55 -1.04305 0.00030 0.00000 0.07003 0.07048 -0.97257 D56 1.08269 0.00011 0.00000 0.06945 0.07003 1.15272 D57 -3.11936 0.00018 0.00000 0.07649 0.07657 -3.04279 D58 1.81968 0.00001 0.00000 0.00170 0.00180 1.82148 D59 -0.42519 0.00003 0.00000 -0.01461 -0.01441 -0.43960 D60 -2.41760 -0.00031 0.00000 -0.01878 -0.01818 -2.43578 D61 -0.75110 0.00034 0.00000 0.00003 0.00140 -0.74970 D62 1.40383 -0.00007 0.00000 -0.00194 -0.00091 1.40292 D63 -2.83358 0.00019 0.00000 -0.00761 -0.00670 -2.84028 D64 -0.38510 0.00008 0.00000 -0.07956 -0.07998 -0.46508 D65 -2.49609 0.00022 0.00000 -0.07600 -0.07605 -2.57214 D66 1.73879 -0.00003 0.00000 -0.07495 -0.07466 1.66413 D67 0.62033 0.00023 0.00000 0.02960 0.03027 0.65059 D68 0.31885 -0.00027 0.00000 0.01186 0.01326 0.33211 D69 -3.10695 0.00022 0.00000 0.22086 0.22037 -2.88659 D70 1.81736 -0.00006 0.00000 0.09774 0.09834 1.91570 D71 -2.36804 0.00007 0.00000 0.09602 0.09690 -2.27114 D72 -0.28748 0.00029 0.00000 0.09736 0.09845 -0.18903 D73 -0.08743 -0.00001 0.00000 -0.02923 -0.02831 -0.11574 D74 -2.29068 -0.00006 0.00000 -0.02605 -0.02520 -2.31588 D75 2.08455 -0.00021 0.00000 -0.02279 -0.02212 2.06244 Item Value Threshold Converged? Maximum Force 0.002327 0.000015 NO RMS Force 0.000370 0.000010 NO Maximum Displacement 0.281035 0.000060 NO RMS Displacement 0.062386 0.000040 NO Predicted change in Energy=-1.246864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052776 0.068403 0.034927 2 6 0 0.015083 0.012237 1.565694 3 6 0 1.446242 -0.080019 2.105838 4 1 0 1.461987 -0.113698 3.201687 5 1 0 1.950382 -0.982373 1.737392 6 1 0 2.044138 0.783996 1.789676 7 1 0 -0.475610 0.903703 1.982717 8 1 0 -0.566725 -0.849603 1.923999 9 6 0 -1.483055 0.137925 -0.517116 10 1 0 -2.038880 -0.765486 -0.216858 11 1 0 -2.000144 0.987553 -0.048214 12 6 0 -1.512670 0.280613 -2.040278 13 6 0 -2.809984 0.295668 -2.693125 14 6 0 -3.941181 1.155941 -2.169670 15 1 0 -4.854203 1.006769 -2.750498 16 1 0 -4.161569 0.951967 -1.116861 17 1 0 -3.650669 2.209807 -2.262715 18 1 0 -2.759756 0.262466 -3.779268 19 1 0 -0.865044 -0.472201 -2.511638 20 1 0 0.507585 0.938042 -0.334339 21 1 0 0.450867 -0.818559 -0.380106 22 1 0 -0.909187 1.343168 -2.319534 23 8 0 -0.037000 2.466428 -2.637705 24 6 0 -0.765262 3.616179 -2.465927 25 1 0 -0.457141 4.234657 -1.584124 26 1 0 -0.710725 4.321009 -3.333677 27 1 0 -1.862767 3.454494 -2.322010 28 35 0 -3.713903 -1.828466 -2.609038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533299 0.000000 3 C 2.560811 1.532476 0.000000 4 H 3.515115 2.187662 1.096479 0.000000 5 H 2.831105 2.182685 1.097340 1.771239 0.000000 6 H 2.826352 2.182395 1.097251 1.771590 1.769629 7 H 2.161111 1.099728 2.162495 2.505050 3.082679 8 H 2.162284 1.099841 2.162720 2.507930 2.527504 9 C 1.534694 2.568718 3.938041 4.750377 4.257507 10 H 2.168727 2.828623 4.243920 4.936329 4.447510 11 H 2.154992 2.759905 4.202050 4.874521 4.761896 12 C 2.546135 3.925441 5.106417 6.040055 5.278130 13 C 3.885372 5.118483 6.425468 7.291510 6.627515 14 C 4.600292 5.559948 6.987982 7.723839 7.385664 15 H 5.629639 6.582442 8.028743 8.750898 8.390484 16 H 4.357692 5.052090 6.549681 7.170068 7.017434 17 H 4.775940 5.737923 7.092676 7.835663 7.587005 18 H 4.681185 6.027517 7.241698 8.166906 7.359930 19 H 2.727091 4.199278 5.178506 6.179456 5.122611 20 H 1.098469 2.170207 2.805706 3.810580 3.172022 21 H 1.101186 2.160155 2.777792 3.787933 2.599842 22 H 2.811042 4.209590 5.211278 6.182945 5.481234 23 O 3.590784 4.867681 5.584406 6.557629 5.914844 24 C 4.398707 5.463635 6.281215 7.141042 6.796271 25 H 4.488041 5.288967 5.987914 6.745015 6.636719 26 H 5.464893 6.564766 7.321877 8.191355 7.805325 27 H 4.505201 5.521747 6.561109 7.368664 7.120719 28 Br 4.898215 5.892529 7.205152 7.968361 7.189676 6 7 8 9 10 6 H 0.000000 7 H 2.529966 0.000000 8 H 3.082741 1.756653 0.000000 9 C 4.263776 2.801879 2.788174 0.000000 10 H 4.806050 3.173033 2.599535 1.102383 0.000000 11 H 4.446965 2.540849 3.052778 1.099598 1.761558 12 C 5.250984 4.200980 4.229385 1.530118 2.167045 13 C 6.625441 5.261417 5.259438 2.553554 2.802240 14 C 7.186015 5.414437 5.671621 3.132040 3.335282 15 H 8.261351 6.448723 6.609047 4.136124 4.181658 16 H 6.854705 4.816223 5.041368 2.863004 2.874971 17 H 7.133417 5.459909 6.033181 3.469634 3.954209 18 H 7.373095 6.231291 6.210744 3.505298 3.777184 19 H 5.342534 4.716355 4.461648 2.175388 2.594210 20 H 2.626055 2.517261 3.074070 2.153194 3.065990 21 H 3.132834 3.067162 2.519000 2.161872 2.495658 22 H 5.091209 4.346319 4.788851 2.242911 3.184946 23 O 5.173336 4.897222 5.664433 3.465530 4.507027 24 C 5.833022 5.218416 6.265308 4.051092 5.087181 25 H 5.435622 4.880364 6.178077 4.355941 5.419663 26 H 6.807972 6.324343 7.375576 5.101736 6.111546 27 H 6.269085 5.192438 6.183330 3.794925 4.719207 28 Br 7.702511 6.247840 5.604581 3.635864 3.107757 11 12 13 14 15 11 H 0.000000 12 C 2.169266 0.000000 13 C 2.851333 1.452397 0.000000 14 C 2.880374 2.584687 1.514491 0.000000 15 H 3.930441 3.492500 2.165131 1.092347 0.000000 16 H 2.411437 2.884455 2.177641 1.094798 1.775251 17 H 3.020290 2.888305 2.134463 1.097127 1.770234 18 H 3.876020 2.140009 1.087810 2.187434 2.449299 19 H 3.080226 1.099241 2.098893 3.497201 4.261197 20 H 2.524485 2.724679 4.121017 4.817410 5.881439 21 H 3.062621 2.796396 4.150266 5.137244 6.090513 22 H 2.544709 1.253475 2.202239 3.041464 3.982719 23 O 3.570220 2.704128 3.522032 4.144764 5.034757 24 C 3.778882 3.444677 3.906188 4.028276 4.858955 25 H 3.909420 4.117849 4.720317 4.686139 5.577979 26 H 4.854771 4.317499 4.584819 4.669948 5.337855 27 H 3.357800 3.205536 3.318603 3.102638 3.888914 28 Br 4.174296 3.101149 2.309996 3.025125 3.059224 16 17 18 19 20 16 H 0.000000 17 H 1.776559 0.000000 18 H 3.086892 2.624080 0.000000 19 H 3.852368 3.874899 2.395111 0.000000 20 H 4.734294 4.756795 4.795775 2.934881 0.000000 21 H 4.995212 5.434870 4.799064 2.528836 1.758112 22 H 3.489620 2.875763 2.592942 1.826039 2.472321 23 O 4.649584 3.642125 3.684294 3.055666 2.817451 24 C 4.522489 3.216326 4.117070 4.089854 3.651880 25 H 4.971637 3.841761 5.089106 4.814684 3.655179 26 H 5.307829 3.774574 4.568244 4.865638 4.682390 27 H 3.605485 2.179302 3.621772 4.055903 3.987723 28 Br 3.187131 4.053589 2.579114 3.156729 5.536134 21 22 23 24 25 21 H 0.000000 22 H 3.206898 0.000000 23 O 4.015707 1.457277 0.000000 24 C 5.049408 2.282263 1.371788 0.000000 25 H 5.273436 3.017595 2.100758 1.120282 0.000000 26 H 6.040533 3.152049 2.092309 1.119263 1.769943 27 H 5.232865 2.316682 2.099848 1.118647 1.768874 28 Br 4.830461 4.243761 5.653897 6.193474 6.958333 26 27 28 26 H 0.000000 27 H 1.761113 0.000000 28 Br 6.881876 5.605243 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 -2.192103 -0.852626 0.279589 2 6 0 -3.072597 -1.748904 -0.599286 3 6 0 -4.394803 -2.141560 0.068603 4 1 0 -5.003375 -2.777381 -0.585338 5 1 0 -4.218308 -2.693915 1.000219 6 1 0 -4.989510 -1.254139 0.319135 7 1 0 -3.281904 -1.232699 -1.547507 8 1 0 -2.514048 -2.658067 -0.865925 9 6 0 -0.855265 -0.472300 -0.371180 10 1 0 -0.267767 -1.384168 -0.567624 11 1 0 -1.058011 -0.019372 -1.352438 12 6 0 -0.040202 0.491321 0.493902 13 6 0 1.275292 0.880694 0.017117 14 6 0 1.491603 1.319266 -1.416252 15 1 0 2.545816 1.527647 -1.612303 16 1 0 1.146216 0.568308 -2.134133 17 1 0 0.927400 2.244477 -1.587563 18 1 0 1.855226 1.454724 0.736491 19 1 0 0.030640 0.118822 1.525675 20 1 0 -2.731687 0.069350 0.535408 21 1 0 -1.995181 -1.366335 1.233495 22 1 0 -0.735203 1.523426 0.645339 23 8 0 -1.630090 2.624543 0.977563 24 6 0 -1.625898 3.494377 -0.083179 25 1 0 -2.579694 3.516565 -0.670386 26 1 0 -1.451814 4.561400 0.206487 27 1 0 -0.833972 3.292609 -0.847059 28 35 0 2.705135 -0.923120 0.211761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8200947 0.3893269 0.2865664 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 784.8924481384 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.001409 0.000827 0.003757 Ang= -0.47 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= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1793 495. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1797 160. Error on total polarization charges = 0.01222 SCF Done: E(RB3LYP) = -2962.69452936 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005979 -0.000129185 -0.000001873 2 6 0.000012104 -0.000041340 0.000004816 3 6 -0.000000119 -0.000006686 0.000002061 4 1 0.000002458 0.000010783 -0.000003457 5 1 0.000011099 0.000012233 -0.000001065 6 1 0.000004225 0.000006789 -0.000002742 7 1 0.000011088 0.000000741 0.000009782 8 1 -0.000003991 0.000010389 -0.000014238 9 6 0.000038635 -0.000744969 0.000426881 10 1 -0.000117775 -0.000020840 0.000110539 11 1 -0.000072095 0.000034811 -0.000029938 12 6 0.002959579 0.004475439 0.001021429 13 6 0.000796490 -0.001013433 -0.001089034 14 6 -0.000669697 -0.001689300 -0.000137619 15 1 -0.000266804 -0.000672541 0.000008713 16 1 0.000639234 0.000380140 -0.000880639 17 1 -0.000069384 -0.000305046 0.000701990 18 1 0.000411330 0.001820093 0.000103167 19 1 -0.000053842 0.000535838 0.000155071 20 1 -0.000123141 0.000087746 -0.000256758 21 1 0.000047984 0.000052388 -0.000029353 22 1 -0.003188463 -0.003420278 -0.002409985 23 8 -0.000500991 0.000138438 0.001251430 24 6 0.001201133 0.000564502 -0.000126944 25 1 -0.000551839 0.000413900 -0.000050041 26 1 0.000434684 0.000075461 -0.000173238 27 1 0.000792764 -0.000423891 0.000400734 28 35 -0.001750646 -0.000152183 0.001010310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475439 RMS 0.000977142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736079 RMS 0.000498722 Search for a saddle point. Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04942 -0.00020 0.00048 0.00211 0.00227 Eigenvalues --- 0.00267 0.00289 0.00300 0.00365 0.00558 Eigenvalues --- 0.00910 0.01184 0.01529 0.02203 0.02724 Eigenvalues --- 0.02930 0.03188 0.03339 0.03502 0.03622 Eigenvalues --- 0.03971 0.03975 0.04007 0.04124 0.04451 Eigenvalues --- 0.04713 0.04718 0.04812 0.05093 0.06143 Eigenvalues --- 0.06573 0.07032 0.07149 0.07311 0.07470 Eigenvalues --- 0.07731 0.07988 0.08254 0.09868 0.10575 Eigenvalues --- 0.10892 0.11332 0.11701 0.12486 0.12560 Eigenvalues --- 0.13432 0.13575 0.13834 0.14524 0.16073 Eigenvalues --- 0.16144 0.18248 0.19504 0.22298 0.22726 Eigenvalues --- 0.26139 0.27237 0.27575 0.27748 0.28345 Eigenvalues --- 0.29266 0.30799 0.30937 0.32085 0.32222 Eigenvalues --- 0.32390 0.32821 0.33193 0.33292 0.33325 Eigenvalues --- 0.33428 0.33507 0.33622 0.33693 0.34474 Eigenvalues --- 0.35168 0.38201 0.42517 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72554 -0.46515 -0.37538 0.11555 0.09964 A35 D61 D63 A27 R26 1 0.08571 0.07991 0.07484 0.06586 -0.06241 RFO step: Lambda0=3.826541926D-05 Lambda=-1.32190880D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.05871748 RMS(Int)= 0.04735688 Iteration 2 RMS(Cart)= 0.01668831 RMS(Int)= 0.01554660 Iteration 3 RMS(Cart)= 0.00949019 RMS(Int)= 0.00254972 Iteration 4 RMS(Cart)= 0.00075543 RMS(Int)= 0.00253790 Iteration 5 RMS(Cart)= 0.00000701 RMS(Int)= 0.00253790 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00253790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89751 0.00002 0.00000 0.00004 0.00004 2.89755 R2 2.90015 -0.00017 0.00000 -0.00114 -0.00114 2.89901 R3 2.07580 0.00009 0.00000 -0.00070 -0.00070 2.07510 R4 2.08094 -0.00001 0.00000 -0.00015 -0.00015 2.08079 R5 2.89596 -0.00000 0.00000 -0.00018 -0.00018 2.89578 R6 2.07818 0.00000 0.00000 -0.00002 -0.00002 2.07816 R7 2.07840 -0.00001 0.00000 -0.00001 -0.00001 2.07839 R8 2.07205 0.00000 0.00000 -0.00002 -0.00002 2.07202 R9 2.07367 -0.00001 0.00000 -0.00006 -0.00006 2.07361 R10 2.07350 0.00000 0.00000 -0.00006 -0.00006 2.07345 R11 2.08320 0.00011 0.00000 -0.00085 -0.00085 2.08235 R12 2.07794 0.00005 0.00000 -0.00050 -0.00050 2.07744 R13 2.89150 0.00031 0.00000 -0.00096 -0.00096 2.89055 R14 2.74463 0.00032 0.00000 -0.00968 -0.00766 2.73697 R15 2.07726 -0.00046 0.00000 -0.00296 -0.00296 2.07431 R16 2.36872 -0.00374 0.00000 -0.04208 -0.03896 2.32977 R17 2.86197 -0.00058 0.00000 -0.00604 -0.00271 2.85926 R18 2.05566 -0.00014 0.00000 -0.00016 -0.00016 2.05551 R19 4.36526 0.00145 0.00000 0.11682 0.11762 4.48288 R20 2.06424 0.00031 0.00000 -0.00110 -0.00110 2.06314 R21 2.06887 -0.00080 0.00000 -0.00333 -0.00216 2.06671 R22 2.07327 0.00038 0.00000 -0.00231 -0.00471 2.06856 R23 6.02280 -0.00093 0.00000 0.08575 0.08417 6.10697 R24 4.11828 0.00095 0.00000 0.19768 0.19422 4.31250 R25 2.75385 0.00023 0.00000 -0.00190 0.00147 2.75532 R26 2.59230 -0.00052 0.00000 0.00132 0.00100 2.59331 R27 2.11703 0.00004 0.00000 -0.00063 -0.00063 2.11639 R28 2.11510 0.00020 0.00000 0.00041 0.00041 2.11551 R29 2.11394 0.00018 0.00000 -0.00322 -0.00664 2.10729 A1 1.98452 0.00005 0.00000 -0.00255 -0.00255 1.98197 A2 1.91988 0.00017 0.00000 0.00240 0.00239 1.92227 A3 1.90342 -0.00002 0.00000 0.00032 0.00031 1.90374 A4 1.89509 -0.00024 0.00000 -0.00098 -0.00098 1.89411 A5 1.90409 0.00005 0.00000 0.00058 0.00058 1.90467 A6 1.85215 -0.00001 0.00000 0.00043 0.00043 1.85258 A7 1.97732 0.00005 0.00000 0.00079 0.00079 1.97811 A8 1.90619 -0.00001 0.00000 0.00032 0.00032 1.90651 A9 1.90767 -0.00003 0.00000 -0.00098 -0.00098 1.90669 A10 1.90905 -0.00003 0.00000 -0.00013 -0.00013 1.90892 A11 1.90924 0.00000 0.00000 0.00008 0.00008 1.90932 A12 1.85005 0.00001 0.00000 -0.00015 -0.00015 1.84990 A13 1.94714 -0.00001 0.00000 -0.00053 -0.00053 1.94661 A14 1.93928 0.00002 0.00000 0.00015 0.00015 1.93944 A15 1.93897 -0.00000 0.00000 0.00017 0.00017 1.93914 A16 1.87939 0.00000 0.00000 0.00007 0.00007 1.87946 A17 1.88004 0.00000 0.00000 0.00001 0.00001 1.88005 A18 1.87594 -0.00000 0.00000 0.00014 0.00014 1.87608 A19 1.91219 0.00022 0.00000 0.00152 0.00153 1.91372 A20 1.89639 0.00019 0.00000 0.00163 0.00162 1.89801 A21 1.96096 -0.00060 0.00000 0.00318 0.00318 1.96414 A22 1.85455 -0.00013 0.00000 0.00095 0.00094 1.85549 A23 1.91537 0.00025 0.00000 -0.00768 -0.00768 1.90769 A24 1.92126 0.00009 0.00000 0.00038 0.00037 1.92163 A25 2.05523 -0.00008 0.00000 0.00429 0.00556 2.06079 A26 1.93006 -0.00019 0.00000 0.00814 0.00842 1.93848 A27 1.86659 0.00031 0.00000 0.03808 0.04299 1.90959 A28 1.91835 0.00019 0.00000 0.00823 0.00663 1.92498 A29 1.89770 -0.00011 0.00000 -0.03660 -0.03909 1.85861 A30 1.77354 -0.00012 0.00000 -0.02752 -0.03116 1.74238 A31 2.11494 -0.00048 0.00000 -0.01207 -0.00844 2.10650 A32 1.99024 0.00012 0.00000 0.00386 -0.00064 1.98960 A33 1.90036 0.00113 0.00000 0.03169 0.03119 1.93155 A34 1.97896 -0.00008 0.00000 -0.00082 0.00085 1.97981 A35 1.79002 -0.00105 0.00000 -0.03963 -0.04139 1.74863 A36 1.59715 0.00070 0.00000 0.02595 0.02612 1.62327 A37 1.94223 0.00006 0.00000 0.00414 0.00228 1.94450 A38 1.95725 0.00064 0.00000 0.01046 0.00977 1.96702 A39 1.89498 -0.00077 0.00000 -0.00996 -0.00339 1.89160 A40 1.89403 -0.00011 0.00000 0.00652 0.00777 1.90180 A41 1.88326 0.00050 0.00000 0.01226 0.01334 1.89660 A42 1.89001 -0.00034 0.00000 -0.02411 -0.03080 1.85922 A43 1.24932 -0.00022 0.00000 -0.03243 -0.03292 1.21639 A44 2.44676 0.00038 0.00000 -0.00579 -0.00976 2.43700 A45 3.00135 -0.00166 0.00000 -0.08722 -0.08748 2.91388 A46 1.87649 0.00042 0.00000 0.02170 0.03289 1.90938 A47 1.99903 0.00100 0.00000 0.00375 0.00577 2.00480 A48 1.98761 -0.00004 0.00000 0.00252 0.00016 1.98777 A49 1.99964 -0.00139 0.00000 -0.00957 -0.00895 1.99069 A50 1.82264 -0.00021 0.00000 -0.00024 -0.00020 1.82245 A51 1.82179 -0.00024 0.00000 -0.00756 -0.01081 1.81098 A52 1.81169 0.00094 0.00000 0.01175 0.01461 1.82630 A53 2.67022 0.00017 0.00000 -0.04784 -0.04744 2.62278 A54 0.75219 0.00009 0.00000 -0.01194 -0.01083 0.74136 D1 3.12519 0.00009 0.00000 -0.00576 -0.00576 3.11943 D2 -1.02547 0.00008 0.00000 -0.00515 -0.00515 -1.03062 D3 0.99133 0.00007 0.00000 -0.00569 -0.00569 0.98564 D4 -1.02843 -0.00006 0.00000 -0.00704 -0.00705 -1.03548 D5 1.10410 -0.00007 0.00000 -0.00644 -0.00644 1.09766 D6 3.12090 -0.00008 0.00000 -0.00698 -0.00698 3.11392 D7 0.99613 0.00001 0.00000 -0.00500 -0.00499 0.99114 D8 3.12867 -0.00000 0.00000 -0.00439 -0.00439 3.12428 D9 -1.13772 -0.00001 0.00000 -0.00493 -0.00493 -1.14265 D10 -1.07003 0.00000 0.00000 0.01249 0.01249 -1.05754 D11 0.94918 0.00007 0.00000 0.01536 0.01536 0.96454 D12 3.07935 -0.00007 0.00000 0.01905 0.01906 3.09841 D13 3.06992 -0.00008 0.00000 0.01188 0.01187 3.08179 D14 -1.19406 -0.00000 0.00000 0.01474 0.01474 -1.17932 D15 0.93612 -0.00015 0.00000 0.01844 0.01844 0.95455 D16 1.05865 0.00004 0.00000 0.01158 0.01158 1.07024 D17 3.07786 0.00012 0.00000 0.01445 0.01445 3.09231 D18 -1.07515 -0.00003 0.00000 0.01814 0.01815 -1.05700 D19 3.13686 -0.00001 0.00000 0.00016 0.00016 3.13702 D20 -1.04886 -0.00000 0.00000 0.00000 0.00000 -1.04886 D21 1.03877 0.00000 0.00000 0.00039 0.00039 1.03916 D22 1.00592 -0.00001 0.00000 -0.00070 -0.00070 1.00522 D23 3.10338 -0.00000 0.00000 -0.00086 -0.00086 3.10253 D24 -1.09217 -0.00000 0.00000 -0.00047 -0.00047 -1.09263 D25 -1.01335 -0.00000 0.00000 -0.00049 -0.00049 -1.01384 D26 1.08412 0.00000 0.00000 -0.00065 -0.00065 1.08347 D27 -3.11143 0.00001 0.00000 -0.00027 -0.00027 -3.11170 D28 3.09338 0.00007 0.00000 -0.02689 -0.02765 3.06573 D29 0.86806 0.00004 0.00000 -0.05016 -0.05042 0.81764 D30 -1.04892 0.00012 0.00000 -0.04129 -0.04026 -1.08918 D31 0.96138 0.00002 0.00000 -0.02554 -0.02630 0.93508 D32 -1.26394 -0.00001 0.00000 -0.04881 -0.04907 -1.31302 D33 3.10227 0.00006 0.00000 -0.03995 -0.03892 3.06335 D34 -1.07382 -0.00003 0.00000 -0.02239 -0.02316 -1.09698 D35 2.98404 -0.00006 0.00000 -0.04566 -0.04593 2.93812 D36 1.06707 0.00002 0.00000 -0.03679 -0.03577 1.03130 D37 0.81783 0.00027 0.00000 0.00144 -0.00101 0.81682 D38 -3.00345 -0.00039 0.00000 -0.01185 -0.01252 -3.01597 D39 -1.24861 0.00107 0.00000 0.03674 0.03479 -1.21382 D40 3.04875 0.00012 0.00000 0.02454 0.02246 3.07121 D41 -0.77253 -0.00054 0.00000 0.01125 0.01095 -0.76158 D42 0.98231 0.00091 0.00000 0.05984 0.05826 1.04057 D43 -1.30716 0.00001 0.00000 -0.02244 -0.03004 -1.33721 D44 1.15474 -0.00065 0.00000 -0.03573 -0.04155 1.11319 D45 2.90958 0.00080 0.00000 0.01286 0.00576 2.91534 D46 1.48838 -0.00015 0.00000 -0.42922 -0.42960 1.05878 D47 -2.55857 -0.00011 0.00000 -0.42230 -0.42029 -2.97886 D48 -0.53566 -0.00000 0.00000 -0.44054 -0.44073 -0.97639 D49 -3.09297 -0.00018 0.00000 0.05934 0.05771 -3.03526 D50 -0.96768 0.00018 0.00000 0.07817 0.07656 -0.89112 D51 1.11999 -0.00035 0.00000 0.04807 0.04208 1.16208 D52 0.72432 0.00041 0.00000 0.07086 0.06966 0.79398 D53 2.84961 0.00077 0.00000 0.08969 0.08852 2.93812 D54 -1.34590 0.00024 0.00000 0.05959 0.05404 -1.29186 D55 -0.97257 0.00013 0.00000 0.06029 0.05935 -0.91322 D56 1.15272 0.00049 0.00000 0.07913 0.07820 1.23092 D57 -3.04279 -0.00003 0.00000 0.04903 0.04372 -2.99907 D58 1.82148 -0.00041 0.00000 -0.03435 -0.03026 1.79123 D59 -0.43960 0.00017 0.00000 -0.01308 -0.01141 -0.45100 D60 -2.43578 0.00021 0.00000 -0.01375 -0.01295 -2.44872 D61 -0.74970 -0.00094 0.00000 -0.06267 -0.06321 -0.81291 D62 1.40292 -0.00052 0.00000 -0.04580 -0.04799 1.35493 D63 -2.84028 -0.00016 0.00000 -0.04085 -0.04483 -2.88511 D64 -0.46508 0.00000 0.00000 -0.02704 -0.03028 -0.49535 D65 -2.57214 0.00008 0.00000 -0.03344 -0.03888 -2.61103 D66 1.66413 0.00012 0.00000 -0.03486 -0.03857 1.62556 D67 0.65059 0.00009 0.00000 0.03573 0.03462 0.68521 D68 0.33211 -0.00033 0.00000 -0.03246 -0.02685 0.30526 D69 -2.88659 0.00030 0.00000 0.34937 0.34461 -2.54198 D70 1.91570 -0.00032 0.00000 0.09045 0.09536 2.01106 D71 -2.27114 0.00014 0.00000 0.09502 0.09973 -2.17141 D72 -0.18903 0.00031 0.00000 0.10539 0.11256 -0.07648 D73 -0.11574 0.00000 0.00000 -0.02146 -0.01611 -0.13185 D74 -2.31588 -0.00020 0.00000 -0.01434 -0.00975 -2.32563 D75 2.06244 -0.00022 0.00000 -0.01564 -0.01086 2.05158 Item Value Threshold Converged? Maximum Force 0.003736 0.000015 NO RMS Force 0.000499 0.000010 NO Maximum Displacement 0.184617 0.000060 NO RMS Displacement 0.045761 0.000040 NO Predicted change in Energy=-1.218409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047371 0.079507 0.044737 2 6 0 0.013622 -0.011255 1.574152 3 6 0 1.441765 -0.116967 2.119514 4 1 0 1.451152 -0.175472 3.214379 5 1 0 1.947229 -1.011190 1.733563 6 1 0 2.042024 0.753495 1.826459 7 1 0 -0.478706 0.870564 2.009333 8 1 0 -0.570632 -0.880716 1.909300 9 6 0 -1.476249 0.154453 -0.508547 10 1 0 -2.033191 -0.751624 -0.220283 11 1 0 -1.994950 0.999705 -0.034169 12 6 0 -1.508502 0.305035 -2.030386 13 6 0 -2.798086 0.291104 -2.689535 14 6 0 -3.945911 1.121669 -2.158495 15 1 0 -4.870553 0.917311 -2.701840 16 1 0 -4.119946 0.966856 -1.089932 17 1 0 -3.692999 2.179415 -2.282724 18 1 0 -2.739614 0.278256 -3.775614 19 1 0 -0.827073 -0.408141 -2.511974 20 1 0 0.508483 0.959894 -0.304206 21 1 0 0.461816 -0.795511 -0.388285 22 1 0 -0.964084 1.364316 -2.348942 23 8 0 -0.055809 2.481412 -2.579263 24 6 0 -0.755557 3.659820 -2.508794 25 1 0 -0.461407 4.332352 -1.662948 26 1 0 -0.657497 4.300621 -3.421480 27 1 0 -1.854620 3.528492 -2.373401 28 35 0 -3.765302 -1.872778 -2.591399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533320 0.000000 3 C 2.561412 1.532379 0.000000 4 H 3.515284 2.187191 1.096467 0.000000 5 H 2.831993 2.182686 1.097309 1.771252 0.000000 6 H 2.827431 2.182410 1.097222 1.771561 1.769669 7 H 2.161356 1.099716 2.162306 2.504133 3.082565 8 H 2.161580 1.099836 2.162693 2.507631 2.527356 9 C 1.534090 2.566089 3.936392 4.747495 4.255113 10 H 2.168984 2.820919 4.237069 4.926408 4.441692 11 H 2.155471 2.764616 4.206699 4.879521 4.765433 12 C 2.547920 3.925506 5.109191 6.041357 5.276536 13 C 3.884257 5.116264 6.424159 7.289028 6.616479 14 C 4.597711 5.558244 6.990181 7.725195 7.377418 15 H 5.613260 6.557554 8.010028 8.726957 8.359071 16 H 4.319806 5.014024 6.512131 7.132261 6.978209 17 H 4.808044 5.780447 7.142750 7.888341 7.623824 18 H 4.677900 6.023631 7.238278 8.162622 7.347122 19 H 2.717077 4.190551 5.165568 6.167299 5.107349 20 H 1.098097 2.171692 2.811595 3.815511 3.179256 21 H 1.101106 2.160346 2.776649 3.787139 2.599078 22 H 2.867193 4.270688 5.286720 6.257384 5.548479 23 O 3.557330 4.844489 5.574299 6.549523 5.900077 24 C 4.454290 5.544266 6.365029 7.234207 6.864473 25 H 4.601555 5.437959 6.142111 6.911344 6.774309 26 H 5.495882 6.633176 7.390846 8.277466 7.846936 27 H 4.583562 5.621683 6.658965 7.474675 7.206242 28 Br 4.958189 5.924302 7.238033 7.987447 7.216692 6 7 8 9 10 6 H 0.000000 7 H 2.530065 0.000000 8 H 3.082771 1.756542 0.000000 9 C 4.264897 2.801362 2.781673 0.000000 10 H 4.802281 3.165297 2.586671 1.101933 0.000000 11 H 4.451934 2.547857 3.056426 1.099335 1.761606 12 C 5.261426 4.207093 4.219802 1.529611 2.160625 13 C 6.635863 5.272065 5.242519 2.553946 2.787392 14 C 7.202136 5.427279 5.652346 3.123630 3.305206 15 H 8.265352 6.440936 6.556283 4.112638 4.122390 16 H 6.820611 4.782609 5.000655 2.826153 2.839720 17 H 7.197855 5.519649 6.056950 3.487428 3.949635 18 H 7.380592 6.239242 6.194025 3.505017 3.768298 19 H 5.329458 4.711546 4.453848 2.179831 2.612384 20 H 2.633264 2.516940 3.074401 2.151663 3.065362 21 H 3.130745 3.067403 2.520339 2.161710 2.501042 22 H 5.181097 4.412929 4.829865 2.261224 3.186123 23 O 5.176581 4.881484 5.631709 3.423486 4.464006 24 C 5.921791 5.316961 6.337999 4.099755 5.131323 25 H 5.590290 5.046774 6.320520 4.451672 5.513492 26 H 6.885520 6.425807 7.434448 5.132860 6.137213 27 H 6.365789 5.307173 6.279433 3.873627 4.794497 28 Br 7.754986 6.284455 5.607709 3.699689 3.143150 11 12 13 14 15 11 H 0.000000 12 C 2.168890 0.000000 13 C 2.863235 1.448344 0.000000 14 C 2.886847 2.573765 1.513058 0.000000 15 H 3.923309 3.482689 2.165042 1.091764 0.000000 16 H 2.373041 2.853437 2.182358 1.093655 1.778795 17 H 3.054682 2.889464 2.128869 1.094634 1.776287 18 H 3.882451 2.135925 1.087727 2.186680 2.470280 19 H 3.079852 1.097676 2.098896 3.491764 4.259414 20 H 2.518270 2.734368 4.131644 4.827648 5.889354 21 H 3.063315 2.791030 4.135632 5.122234 6.059741 22 H 2.560039 1.232860 2.152057 2.997739 3.947765 23 O 3.526078 2.673612 3.511366 4.142323 5.063911 24 C 3.838760 3.471366 3.943709 4.091855 4.948920 25 H 4.013877 4.177403 4.779711 4.764013 5.672951 26 H 4.915150 4.315560 4.603704 4.744949 5.451102 27 H 3.447675 3.260082 3.386850 3.195698 4.002748 28 Br 4.233761 3.186025 2.372241 3.030963 3.003061 16 17 18 19 20 16 H 0.000000 17 H 1.753664 0.000000 18 H 3.097156 2.598474 0.000000 19 H 3.841332 3.868014 2.392851 0.000000 20 H 4.694653 4.801481 4.802649 2.920527 0.000000 21 H 4.958910 5.449915 4.782899 2.514229 1.758037 22 H 3.420898 2.848815 2.523376 1.785204 2.552050 23 O 4.585760 3.661733 3.672596 2.991471 2.794518 24 C 4.536997 3.297161 4.120229 4.068592 3.707777 25 H 5.003980 3.932232 5.107766 4.829786 3.763023 26 H 5.342159 3.874346 4.543132 4.798792 4.715651 27 H 3.652530 2.282076 3.648760 4.070889 4.057527 28 Br 3.231671 4.064576 2.661081 3.284000 5.614314 21 22 23 24 25 21 H 0.000000 22 H 3.246878 0.000000 23 O 3.975745 1.458052 0.000000 24 C 5.082178 2.310493 1.372319 0.000000 25 H 5.363961 3.087477 2.104785 1.119946 0.000000 26 H 6.035204 3.141055 2.093055 1.119480 1.769716 27 H 5.291839 2.340366 2.091525 1.115131 1.758402 28 Br 4.886998 4.287702 5.720093 6.298812 7.090937 26 27 28 26 H 0.000000 27 H 1.768547 0.000000 28 Br 6.961203 5.733407 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 -2.203310 -0.869771 0.278133 2 6 0 -3.045631 -1.810362 -0.591840 3 6 0 -4.358715 -2.238218 0.072191 4 1 0 -4.938869 -2.905446 -0.576243 5 1 0 -4.170914 -2.769027 1.014030 6 1 0 -4.986312 -1.368396 0.303334 7 1 0 -3.265087 -1.317904 -1.550327 8 1 0 -2.453203 -2.703511 -0.838726 9 6 0 -0.873258 -0.462793 -0.368986 10 1 0 -0.261114 -1.360262 -0.553604 11 1 0 -1.080134 -0.022043 -1.354622 12 6 0 -0.079895 0.522195 0.491294 13 6 0 1.239629 0.912543 0.039424 14 6 0 1.473617 1.323458 -1.397845 15 1 0 2.534749 1.483023 -1.599058 16 1 0 1.081539 0.595841 -2.114037 17 1 0 0.937615 2.260211 -1.580656 18 1 0 1.792826 1.514420 0.756966 19 1 0 -0.041597 0.190741 1.537030 20 1 0 -2.771493 0.040831 0.510059 21 1 0 -2.000193 -1.358223 1.243842 22 1 0 -0.726570 1.563412 0.624046 23 8 0 -1.713531 2.594170 0.922979 24 6 0 -1.697498 3.542051 -0.069253 25 1 0 -2.640690 3.611949 -0.669071 26 1 0 -1.525330 4.584081 0.301919 27 1 0 -0.905553 3.382214 -0.837884 28 35 0 2.754255 -0.905426 0.208013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8081997 0.3839957 0.2813921 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 779.9919452749 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.000610 0.000389 -0.007650 Ang= 0.88 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= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1587 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2157 1883. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69454214 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066578 -0.000019468 -0.000003274 2 6 0.000013869 0.000032571 -0.000003242 3 6 0.000015031 0.000021241 -0.000008377 4 1 0.000020543 0.000008997 -0.000007706 5 1 0.000010950 0.000005198 -0.000012982 6 1 0.000013326 0.000015527 -0.000005285 7 1 -0.000005147 0.000003786 -0.000013604 8 1 0.000029356 -0.000003914 0.000018602 9 6 0.000731085 0.000769777 -0.000263220 10 1 -0.000010791 0.000046689 -0.000164157 11 1 0.000043409 -0.000026012 0.000109935 12 6 -0.004554238 -0.004648420 -0.002468028 13 6 0.000104320 0.002188272 0.002091319 14 6 -0.000091388 -0.000856879 0.000941870 15 1 -0.000136900 0.000402889 0.000103995 16 1 -0.000058705 -0.002481634 -0.000594910 17 1 -0.000031426 0.002027450 -0.001869415 18 1 -0.001011346 -0.001471832 -0.000110188 19 1 0.000238418 -0.001316948 0.000287589 20 1 -0.000113503 0.000178775 -0.000254164 21 1 -0.000025992 -0.000025142 0.000009235 22 1 0.002575803 0.003615465 0.002446581 23 8 0.001009101 0.000464737 -0.000157991 24 6 0.000619033 -0.000343126 0.000550146 25 1 0.000963664 -0.000209927 0.000009234 26 1 -0.000557211 -0.000020839 0.000077340 27 1 -0.001466590 0.000118762 -0.000833367 28 35 0.001608750 0.001524006 0.000124065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648420 RMS 0.001179300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003881197 RMS 0.000638876 Search for a saddle point. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04946 -0.00118 0.00050 0.00214 0.00235 Eigenvalues --- 0.00269 0.00290 0.00312 0.00365 0.00592 Eigenvalues --- 0.00964 0.01235 0.01592 0.02230 0.02744 Eigenvalues --- 0.02947 0.03190 0.03389 0.03504 0.03613 Eigenvalues --- 0.03971 0.03975 0.04007 0.04123 0.04396 Eigenvalues --- 0.04713 0.04719 0.04819 0.05017 0.06152 Eigenvalues --- 0.06582 0.06910 0.07058 0.07195 0.07345 Eigenvalues --- 0.07478 0.07980 0.08174 0.09865 0.10594 Eigenvalues --- 0.10882 0.11337 0.11705 0.12486 0.12572 Eigenvalues --- 0.13431 0.13570 0.13832 0.14525 0.16075 Eigenvalues --- 0.16145 0.18296 0.19506 0.22227 0.22710 Eigenvalues --- 0.26128 0.27237 0.27563 0.27748 0.28346 Eigenvalues --- 0.29266 0.30760 0.30845 0.32085 0.32221 Eigenvalues --- 0.32390 0.32823 0.33192 0.33292 0.33325 Eigenvalues --- 0.33427 0.33507 0.33628 0.33693 0.34474 Eigenvalues --- 0.35169 0.38162 0.42441 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72455 0.46409 0.37726 -0.11374 -0.09941 A35 D61 D63 A27 R23 1 -0.08538 -0.08426 -0.07727 -0.06583 0.06294 RFO step: Lambda0=3.453630457D-05 Lambda=-2.39149866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.06335687 RMS(Int)= 0.01326032 Iteration 2 RMS(Cart)= 0.01618082 RMS(Int)= 0.00316344 Iteration 3 RMS(Cart)= 0.00058845 RMS(Int)= 0.00312830 Iteration 4 RMS(Cart)= 0.00001227 RMS(Int)= 0.00312829 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00312829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89755 -0.00000 0.00000 0.00025 0.00025 2.89781 R2 2.89901 -0.00013 0.00000 0.00010 0.00010 2.89911 R3 2.07510 0.00016 0.00000 -0.00034 -0.00034 2.07476 R4 2.08079 0.00000 0.00000 0.00029 0.00029 2.08108 R5 2.89578 0.00002 0.00000 0.00013 0.00013 2.89590 R6 2.07816 0.00000 0.00000 0.00023 0.00023 2.07839 R7 2.07839 -0.00000 0.00000 0.00014 0.00014 2.07853 R8 2.07202 -0.00000 0.00000 0.00014 0.00014 2.07216 R9 2.07361 0.00000 0.00000 0.00002 0.00002 2.07364 R10 2.07345 0.00001 0.00000 0.00006 0.00006 2.07351 R11 2.08235 -0.00008 0.00000 -0.00024 -0.00024 2.08211 R12 2.07744 0.00001 0.00000 0.00127 0.00127 2.07871 R13 2.89055 -0.00064 0.00000 0.00438 0.00438 2.89493 R14 2.73697 -0.00111 0.00000 0.00892 0.00790 2.74487 R15 2.07431 0.00088 0.00000 0.00255 0.00255 2.07685 R16 2.32977 0.00388 0.00000 0.00754 0.00516 2.33493 R17 2.85926 -0.00049 0.00000 -0.00288 -0.00862 2.85065 R18 2.05551 0.00008 0.00000 0.00063 0.00063 2.05613 R19 4.48288 -0.00132 0.00000 -0.05319 -0.05404 4.42885 R20 2.06314 -0.00001 0.00000 0.00103 0.00103 2.06417 R21 2.06671 0.00031 0.00000 0.00076 -0.00082 2.06589 R22 2.06856 0.00224 0.00000 0.01005 0.01156 2.08012 R23 6.10697 -0.00091 0.00000 -0.03459 -0.03247 6.07450 R24 4.31250 0.00028 0.00000 0.05294 0.05560 4.36810 R25 2.75532 0.00025 0.00000 0.01421 0.01198 2.76730 R26 2.59331 -0.00006 0.00000 -0.00758 -0.00616 2.58715 R27 2.11639 0.00014 0.00000 -0.00069 -0.00069 2.11571 R28 2.11551 -0.00012 0.00000 0.00197 0.00197 2.11749 R29 2.10729 0.00162 0.00000 0.00555 0.00868 2.11597 A1 1.98197 0.00027 0.00000 -0.00096 -0.00096 1.98100 A2 1.92227 0.00006 0.00000 0.00201 0.00199 1.92426 A3 1.90374 -0.00006 0.00000 0.00119 0.00118 1.90492 A4 1.89411 -0.00032 0.00000 -0.00667 -0.00667 1.88743 A5 1.90467 -0.00002 0.00000 0.00098 0.00098 1.90565 A6 1.85258 0.00006 0.00000 0.00379 0.00379 1.85637 A7 1.97811 -0.00005 0.00000 0.00059 0.00059 1.97870 A8 1.90651 0.00000 0.00000 -0.00118 -0.00117 1.90533 A9 1.90669 0.00003 0.00000 0.00202 0.00202 1.90871 A10 1.90892 0.00001 0.00000 -0.00104 -0.00104 1.90788 A11 1.90932 0.00001 0.00000 -0.00001 -0.00001 1.90932 A12 1.84990 -0.00001 0.00000 -0.00047 -0.00046 1.84944 A13 1.94661 0.00001 0.00000 0.00023 0.00023 1.94684 A14 1.93944 -0.00000 0.00000 0.00036 0.00036 1.93979 A15 1.93914 -0.00000 0.00000 -0.00032 -0.00032 1.93882 A16 1.87946 -0.00000 0.00000 -0.00004 -0.00004 1.87942 A17 1.88005 -0.00001 0.00000 -0.00019 -0.00019 1.87986 A18 1.87608 -0.00000 0.00000 -0.00005 -0.00005 1.87602 A19 1.91372 0.00047 0.00000 0.00422 0.00422 1.91794 A20 1.89801 0.00005 0.00000 -0.00128 -0.00129 1.89672 A21 1.96414 -0.00082 0.00000 -0.00230 -0.00231 1.96183 A22 1.85549 -0.00012 0.00000 0.00061 0.00062 1.85611 A23 1.90769 0.00016 0.00000 0.00283 0.00284 1.91053 A24 1.92163 0.00031 0.00000 -0.00391 -0.00392 1.91771 A25 2.06079 0.00101 0.00000 -0.01827 -0.01607 2.04472 A26 1.93848 -0.00029 0.00000 -0.00685 -0.00746 1.93102 A27 1.90959 -0.00202 0.00000 -0.09872 -0.10360 1.80599 A28 1.92498 -0.00042 0.00000 0.00060 -0.00110 1.92387 A29 1.85861 0.00116 0.00000 0.11021 0.11036 1.96897 A30 1.74238 0.00048 0.00000 0.02232 0.02423 1.76660 A31 2.10650 0.00118 0.00000 0.04731 0.04108 2.14758 A32 1.98960 0.00003 0.00000 0.00818 0.01252 2.00212 A33 1.93155 -0.00161 0.00000 -0.06878 -0.06663 1.86492 A34 1.97981 -0.00054 0.00000 -0.01855 -0.02006 1.95975 A35 1.74863 0.00087 0.00000 0.01535 0.01790 1.76653 A36 1.62327 -0.00044 0.00000 -0.00654 -0.00714 1.61613 A37 1.94450 0.00004 0.00000 -0.00022 0.00391 1.94842 A38 1.96702 -0.00082 0.00000 -0.02447 -0.02556 1.94146 A39 1.89160 0.00024 0.00000 0.00423 -0.00669 1.88490 A40 1.90180 0.00005 0.00000 -0.00300 -0.00487 1.89692 A41 1.89660 -0.00017 0.00000 -0.02400 -0.02417 1.87243 A42 1.85922 0.00071 0.00000 0.04930 0.05922 1.91843 A43 1.21639 0.00064 0.00000 0.00881 0.00824 1.22463 A44 2.43700 -0.00102 0.00000 -0.14042 -0.14064 2.29636 A45 2.91388 0.00142 0.00000 0.04756 0.04385 2.95773 A46 1.90938 -0.00060 0.00000 -0.03983 -0.04899 1.86039 A47 2.00480 -0.00090 0.00000 -0.01022 -0.01104 1.99377 A48 1.98777 0.00006 0.00000 0.01032 0.01187 1.99964 A49 1.99069 0.00082 0.00000 0.00167 0.00010 1.99079 A50 1.82245 0.00010 0.00000 -0.00064 -0.00055 1.82189 A51 1.81098 0.00079 0.00000 0.02153 0.02336 1.83435 A52 1.82630 -0.00087 0.00000 -0.02315 -0.02400 1.80230 A53 2.62278 0.00036 0.00000 0.13843 0.13434 2.75712 A54 0.74136 -0.00015 0.00000 -0.00248 -0.00467 0.73670 D1 3.11943 0.00013 0.00000 0.00677 0.00678 3.12621 D2 -1.03062 0.00011 0.00000 0.00499 0.00499 -1.02563 D3 0.98564 0.00012 0.00000 0.00490 0.00490 0.99054 D4 -1.03548 -0.00006 0.00000 -0.00108 -0.00108 -1.03656 D5 1.09766 -0.00008 0.00000 -0.00287 -0.00287 1.09479 D6 3.11392 -0.00007 0.00000 -0.00295 -0.00296 3.11096 D7 0.99114 0.00002 0.00000 0.00531 0.00531 0.99645 D8 3.12428 -0.00000 0.00000 0.00352 0.00352 3.12780 D9 -1.14265 0.00001 0.00000 0.00343 0.00344 -1.13922 D10 -1.05754 -0.00012 0.00000 -0.01183 -0.01182 -1.06936 D11 0.96454 0.00002 0.00000 -0.00949 -0.00949 0.95505 D12 3.09841 -0.00010 0.00000 -0.01688 -0.01688 3.08153 D13 3.08179 -0.00015 0.00000 -0.00884 -0.00885 3.07295 D14 -1.17932 -0.00001 0.00000 -0.00651 -0.00651 -1.18583 D15 0.95455 -0.00012 0.00000 -0.01390 -0.01390 0.94065 D16 1.07024 -0.00004 0.00000 -0.01024 -0.01024 1.05999 D17 3.09231 0.00010 0.00000 -0.00791 -0.00791 3.08440 D18 -1.05700 -0.00001 0.00000 -0.01530 -0.01530 -1.07230 D19 3.13702 -0.00002 0.00000 -0.00235 -0.00235 3.13467 D20 -1.04886 -0.00001 0.00000 -0.00200 -0.00200 -1.05086 D21 1.03916 -0.00001 0.00000 -0.00205 -0.00205 1.03712 D22 1.00522 0.00001 0.00000 -0.00048 -0.00048 1.00473 D23 3.10253 0.00001 0.00000 -0.00014 -0.00014 3.10239 D24 -1.09263 0.00001 0.00000 -0.00018 -0.00018 -1.09282 D25 -1.01384 0.00000 0.00000 0.00066 0.00066 -1.01318 D26 1.08347 0.00001 0.00000 0.00100 0.00100 1.08447 D27 -3.11170 0.00001 0.00000 0.00096 0.00096 -3.11074 D28 3.06573 0.00004 0.00000 -0.01184 -0.01130 3.05443 D29 0.81764 0.00001 0.00000 0.01096 0.01187 0.82951 D30 -1.08918 0.00066 0.00000 0.04041 0.03896 -1.05022 D31 0.93508 -0.00012 0.00000 -0.01767 -0.01714 0.91794 D32 -1.31302 -0.00015 0.00000 0.00513 0.00604 -1.30698 D33 3.06335 0.00050 0.00000 0.03457 0.03312 3.09647 D34 -1.09698 -0.00024 0.00000 -0.01783 -0.01728 -1.11426 D35 2.93812 -0.00027 0.00000 0.00497 0.00589 2.94401 D36 1.03130 0.00038 0.00000 0.03442 0.03297 1.06427 D37 0.81682 -0.00065 0.00000 -0.01978 -0.01760 0.79922 D38 -3.01597 0.00007 0.00000 0.02524 0.02583 -2.99014 D39 -1.21382 -0.00132 0.00000 -0.01615 -0.01280 -1.22662 D40 3.07121 -0.00057 0.00000 -0.04580 -0.04361 3.02760 D41 -0.76158 0.00015 0.00000 -0.00078 -0.00018 -0.76176 D42 1.04057 -0.00123 0.00000 -0.04217 -0.03881 1.00176 D43 -1.33721 0.00037 0.00000 0.03303 0.04218 -1.29503 D44 1.11319 0.00109 0.00000 0.07805 0.08560 1.19879 D45 2.91534 -0.00030 0.00000 0.03666 0.04698 2.96231 D46 1.05878 -0.00070 0.00000 -0.31033 -0.30596 0.75281 D47 -2.97886 0.00003 0.00000 -0.32258 -0.32475 2.97958 D48 -0.97639 0.00015 0.00000 -0.27681 -0.27179 -1.24818 D49 -3.03526 0.00047 0.00000 0.06964 0.07080 -2.96446 D50 -0.89112 -0.00004 0.00000 0.04750 0.04890 -0.84222 D51 1.16208 0.00050 0.00000 0.09664 0.10233 1.26440 D52 0.79398 -0.00045 0.00000 0.01535 0.01717 0.81116 D53 2.93812 -0.00096 0.00000 -0.00679 -0.00472 2.93340 D54 -1.29186 -0.00042 0.00000 0.04235 0.04870 -1.24316 D55 -0.91322 -0.00024 0.00000 0.02002 0.02201 -0.89121 D56 1.23092 -0.00074 0.00000 -0.00211 0.00011 1.23103 D57 -2.99907 -0.00021 0.00000 0.04702 0.05354 -2.94553 D58 1.79123 0.00084 0.00000 0.02078 0.01429 1.80552 D59 -0.45100 -0.00026 0.00000 -0.00883 -0.01001 -0.46101 D60 -2.44872 0.00027 0.00000 0.00950 0.00977 -2.43896 D61 -0.81291 0.00085 0.00000 0.01370 0.01370 -0.79921 D62 1.35493 0.00036 0.00000 -0.00594 -0.00215 1.35278 D63 -2.88511 0.00057 0.00000 -0.00912 -0.00088 -2.88599 D64 -0.49535 -0.00035 0.00000 -0.16002 -0.15182 -0.64717 D65 -2.61103 -0.00044 0.00000 -0.14803 -0.13874 -2.74976 D66 1.62556 -0.00079 0.00000 -0.15860 -0.15179 1.47378 D67 0.68521 -0.00014 0.00000 0.00886 0.00940 0.69461 D68 0.30526 0.00024 0.00000 0.04389 0.04186 0.34711 D69 -2.54198 -0.00110 0.00000 0.10896 0.12135 -2.42063 D70 2.01106 0.00075 0.00000 0.11195 0.10938 2.12045 D71 -2.17141 0.00022 0.00000 0.11129 0.10934 -2.06207 D72 -0.07648 -0.00026 0.00000 0.08955 0.08641 0.00993 D73 -0.13185 0.00030 0.00000 0.01037 0.00754 -0.12431 D74 -2.32563 0.00035 0.00000 0.00658 0.00427 -2.32136 D75 2.05158 0.00026 0.00000 0.00760 0.00525 2.05683 Item Value Threshold Converged? Maximum Force 0.003881 0.000015 NO RMS Force 0.000639 0.000010 NO Maximum Displacement 0.461396 0.000060 NO RMS Displacement 0.073702 0.000040 NO Predicted change in Energy=-1.800094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050127 0.073536 0.011433 2 6 0 0.018246 0.020024 1.542427 3 6 0 1.446359 -0.109013 2.083014 4 1 0 1.460998 -0.137543 3.179085 5 1 0 1.925838 -1.026569 1.719275 6 1 0 2.067587 0.736877 1.762844 7 1 0 -0.446950 0.926508 1.956577 8 1 0 -0.587255 -0.823516 1.905213 9 6 0 -1.480091 0.181139 -0.533741 10 1 0 -2.064234 -0.702599 -0.230820 11 1 0 -1.969621 1.049889 -0.069361 12 6 0 -1.514664 0.317570 -2.059192 13 6 0 -2.820373 0.315037 -2.695545 14 6 0 -3.985509 1.126314 -2.185790 15 1 0 -4.916361 0.854075 -2.688326 16 1 0 -4.117884 0.995636 -1.108508 17 1 0 -3.788368 2.185018 -2.413691 18 1 0 -2.796727 0.264551 -3.782175 19 1 0 -0.861045 -0.430134 -2.529907 20 1 0 0.524583 0.929960 -0.364956 21 1 0 0.428412 -0.827512 -0.403163 22 1 0 -0.881124 1.357277 -2.269718 23 8 0 0.040483 2.493414 -2.335103 24 6 0 -0.733077 3.620484 -2.410227 25 1 0 -0.558010 4.354022 -1.582737 26 1 0 -0.594261 4.219291 -3.347104 27 1 0 -1.834613 3.420121 -2.394234 28 35 0 -3.664180 -1.863235 -2.506346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533454 0.000000 3 C 2.562078 1.532446 0.000000 4 H 3.515974 2.187466 1.096540 0.000000 5 H 2.833971 2.183012 1.097322 1.771296 0.000000 6 H 2.827043 2.182260 1.097253 1.771525 1.769670 7 H 2.160697 1.099836 2.161691 2.503397 3.082360 8 H 2.163241 1.099912 2.162802 2.507718 2.528130 9 C 1.534142 2.565433 3.936459 4.747277 4.258520 10 H 2.172026 2.829013 4.246226 4.937003 4.452920 11 H 2.155053 2.758641 4.200559 4.871503 4.762930 12 C 2.547923 3.925558 5.109550 6.041625 5.283993 13 C 3.880763 5.109325 6.420238 7.283286 6.619446 14 C 4.628538 5.581535 7.018113 7.748784 7.404624 15 H 5.619447 6.553264 8.011082 8.722415 8.353410 16 H 4.318702 5.008678 6.508984 7.126814 6.972249 17 H 4.930927 5.901558 7.272229 8.014317 7.749055 18 H 4.687405 6.027873 7.248708 8.170009 7.364480 19 H 2.714716 4.190430 5.167812 6.170096 5.116444 20 H 1.097918 2.173125 2.814550 3.817939 3.183636 21 H 1.101261 2.161452 2.780923 3.791410 2.605120 22 H 2.746307 4.138788 5.149123 6.116329 5.428980 23 O 3.371981 4.599282 5.316848 6.272644 5.690591 24 C 4.348759 5.399192 6.232841 7.083583 6.761488 25 H 4.595855 5.374222 6.113421 6.850219 6.784065 26 H 5.363128 6.474297 7.237716 8.111549 7.716096 27 H 4.491242 5.521870 6.577638 7.387822 7.129866 28 Br 4.811618 5.787874 7.089226 7.846629 7.057208 6 7 8 9 10 6 H 0.000000 7 H 2.529107 0.000000 8 H 3.082739 1.756390 0.000000 9 C 4.262530 2.797255 2.784777 0.000000 10 H 4.808194 3.170852 2.599755 1.101807 0.000000 11 H 4.444547 2.537356 3.052790 1.100007 1.762451 12 C 5.255121 4.199668 4.228318 1.531930 2.164651 13 C 6.629278 5.258258 5.239284 2.547093 2.771678 14 C 7.237633 5.451654 5.664475 3.146386 3.295168 15 H 8.282643 6.446395 6.531162 4.111330 4.073966 16 H 6.824344 4.782812 4.985697 2.819879 2.805676 17 H 7.337081 5.643418 6.160466 3.588578 4.009476 18 H 7.391337 6.236418 6.197745 3.506111 3.752872 19 H 5.326022 4.705368 4.460942 2.177511 2.609158 20 H 2.635464 2.516625 3.076447 2.146611 3.063530 21 H 3.134612 3.067770 2.521942 2.162593 2.501717 22 H 5.034019 4.270321 4.719351 2.180752 3.130486 23 O 4.897728 4.594703 5.419996 3.302069 4.367189 24 C 5.794258 5.138906 6.196243 3.988524 5.021040 25 H 5.583046 4.928177 6.242880 4.400406 5.446632 26 H 6.732325 6.244449 7.281262 5.000637 6.008082 27 H 6.301448 5.203198 6.168436 3.752082 4.661535 28 Br 7.605242 6.168542 5.478169 3.583417 3.014120 11 12 13 14 15 11 H 0.000000 12 C 2.168572 0.000000 13 C 2.856682 1.452525 0.000000 14 C 2.923853 2.602915 1.508497 0.000000 15 H 3.947227 3.500741 2.164205 1.092311 0.000000 16 H 2.387008 2.853126 2.159962 1.093223 1.775790 17 H 3.176829 2.963572 2.124450 1.100753 1.766126 18 H 3.884050 2.148294 1.088058 2.168935 2.457009 19 H 3.077938 1.099024 2.102780 3.507595 4.256746 20 H 2.514521 2.721027 4.122925 4.867743 5.916729 21 H 3.063759 2.798069 4.137033 5.145667 6.051141 22 H 2.474043 1.235591 2.242383 3.114096 4.087981 23 O 3.355275 2.688663 3.613827 4.254393 5.232829 24 C 3.690076 3.412235 3.919719 4.104823 5.022970 25 H 3.898749 4.175541 4.761306 4.746527 5.697998 26 H 4.762386 4.210616 4.541289 4.734523 5.517175 27 H 3.322839 3.136948 3.271706 3.151404 4.020977 28 Br 4.158932 3.094555 2.343645 3.023808 2.997474 16 17 18 19 20 16 H 0.000000 17 H 1.796305 0.000000 18 H 3.070575 2.558181 0.000000 19 H 3.828864 3.927054 2.407826 0.000000 20 H 4.702094 4.937007 4.811575 2.908064 0.000000 21 H 4.948756 5.558668 4.797066 2.518660 1.760516 22 H 3.457718 3.026211 2.674156 1.806361 2.405563 23 O 4.586926 3.842054 3.887365 3.065589 2.561293 24 C 4.476743 3.375705 4.171712 4.054406 3.606074 25 H 4.916945 3.978728 5.154915 4.886421 3.791992 26 H 5.274389 3.900236 4.547538 4.728227 4.578724 27 H 3.569951 2.311497 3.579059 3.973752 3.985559 28 Br 3.214489 4.051217 2.628248 3.148317 5.471126 21 22 23 24 25 21 H 0.000000 22 H 3.157881 0.000000 23 O 3.861532 1.464391 0.000000 24 C 5.016177 2.272393 1.369060 0.000000 25 H 5.404879 3.091412 2.094304 1.119583 0.000000 26 H 5.931514 3.071510 2.098975 1.120525 1.769875 27 H 5.208457 2.275955 2.092430 1.119725 1.777755 28 Br 4.716504 4.262990 5.721384 6.218664 7.011107 26 27 28 26 H 0.000000 27 H 1.756447 0.000000 28 Br 6.865012 5.592292 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 -2.120485 -0.873428 0.276529 2 6 0 -2.968811 -1.776797 -0.626658 3 6 0 -4.266108 -2.252774 0.035807 4 1 0 -4.851918 -2.889811 -0.637551 5 1 0 -4.057310 -2.831488 0.944437 6 1 0 -4.897141 -1.402668 0.324042 7 1 0 -3.210718 -1.236100 -1.553354 8 1 0 -2.373202 -2.649519 -0.932290 9 6 0 -0.810715 -0.412543 -0.375910 10 1 0 -0.182714 -1.286077 -0.613675 11 1 0 -1.046213 0.069978 -1.335977 12 6 0 -0.023890 0.554786 0.514028 13 6 0 1.286855 0.969642 0.045338 14 6 0 1.551770 1.410895 -1.372646 15 1 0 2.621443 1.510101 -1.570385 16 1 0 1.126345 0.706694 -2.092542 17 1 0 1.100333 2.405475 -1.509294 18 1 0 1.871065 1.534195 0.769112 19 1 0 0.044368 0.168317 1.540594 20 1 0 -2.691157 0.019007 0.565174 21 1 0 -1.890437 -1.410001 1.210308 22 1 0 -0.800905 1.503467 0.665478 23 8 0 -1.908309 2.437332 0.879941 24 6 0 -1.748503 3.448610 -0.028961 25 1 0 -2.617082 3.585053 -0.722084 26 1 0 -1.591805 4.461546 0.423789 27 1 0 -0.858559 3.325447 -0.697253 28 35 0 2.690612 -0.899789 0.210765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8354617 0.3942575 0.2897370 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 787.4137201286 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.008203 0.004322 -0.005535 Ang= -1.24 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 4.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1569 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1391 1012. Error on total polarization charges = 0.01238 SCF Done: E(RB3LYP) = -2962.69408125 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060396 0.000009702 0.000009294 2 6 0.000050582 -0.000024848 -0.000071230 3 6 -0.000019698 0.000018897 0.000025163 4 1 0.000045684 -0.000019868 0.000003699 5 1 0.000023763 -0.000011488 -0.000025369 6 1 0.000022579 -0.000005887 -0.000026553 7 1 -0.000006815 -0.000009431 -0.000001942 8 1 0.000031580 -0.000034230 0.000036778 9 6 -0.000611694 -0.002024764 0.000817910 10 1 0.000199091 -0.000149585 0.000465576 11 1 0.000205809 -0.000108749 -0.000168998 12 6 0.001616638 0.003172020 0.003996512 13 6 0.002435868 -0.003532336 -0.004317391 14 6 0.000983052 0.001241111 0.000639393 15 1 0.000551678 -0.001224189 -0.000241820 16 1 -0.000701300 0.002952669 -0.000050085 17 1 -0.000459373 -0.001247862 0.003616502 18 1 0.001428166 -0.000598356 -0.000282891 19 1 -0.001211065 -0.000054749 -0.000279504 20 1 -0.000576533 0.000407338 0.000415490 21 1 -0.000048993 -0.000211153 0.000108220 22 1 -0.003445394 0.001411744 -0.003552429 23 8 0.000950369 -0.000945720 -0.000939881 24 6 -0.000337918 0.001373833 -0.000893138 25 1 -0.001268358 -0.000299278 -0.000002101 26 1 0.001220854 0.000039959 -0.000199832 27 1 0.000577480 -0.000044998 0.001502234 28 35 -0.001595656 -0.000079784 -0.000583611 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317391 RMS 0.001316091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644727 RMS 0.000877731 Search for a saddle point. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04945 -0.00284 0.00053 0.00214 0.00235 Eigenvalues --- 0.00269 0.00295 0.00348 0.00376 0.00624 Eigenvalues --- 0.01104 0.01348 0.01810 0.02250 0.02835 Eigenvalues --- 0.03032 0.03194 0.03476 0.03580 0.03680 Eigenvalues --- 0.03972 0.03980 0.04007 0.04129 0.04281 Eigenvalues --- 0.04712 0.04719 0.04791 0.05143 0.06188 Eigenvalues --- 0.06424 0.06573 0.07041 0.07213 0.07336 Eigenvalues --- 0.07477 0.07948 0.08172 0.09865 0.10573 Eigenvalues --- 0.10905 0.11317 0.11704 0.12486 0.12519 Eigenvalues --- 0.13431 0.13573 0.13862 0.14486 0.16074 Eigenvalues --- 0.16144 0.18288 0.19500 0.22126 0.22699 Eigenvalues --- 0.26133 0.27241 0.27557 0.27752 0.28355 Eigenvalues --- 0.29271 0.30768 0.30848 0.32086 0.32222 Eigenvalues --- 0.32390 0.32827 0.33192 0.33292 0.33325 Eigenvalues --- 0.33425 0.33505 0.33586 0.33693 0.34474 Eigenvalues --- 0.35168 0.38179 0.42409 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72428 0.46422 0.37652 -0.11278 -0.10005 A35 D61 D63 A27 R23 1 -0.08516 -0.08386 -0.07622 -0.06748 0.06421 RFO step: Lambda0=8.399016767D-07 Lambda=-3.71725581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.07586361 RMS(Int)= 0.03130370 Iteration 2 RMS(Cart)= 0.02009658 RMS(Int)= 0.00335655 Iteration 3 RMS(Cart)= 0.00254315 RMS(Int)= 0.00319982 Iteration 4 RMS(Cart)= 0.00005065 RMS(Int)= 0.00319980 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00319980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 -0.00005 0.00000 -0.00009 -0.00009 2.89772 R2 2.89911 -0.00033 0.00000 -0.00023 -0.00023 2.89888 R3 2.07476 -0.00013 0.00000 -0.00146 -0.00146 2.07330 R4 2.08108 0.00011 0.00000 0.00021 0.00021 2.08130 R5 2.89590 0.00007 0.00000 0.00040 0.00040 2.89630 R6 2.07839 -0.00000 0.00000 0.00010 0.00010 2.07849 R7 2.07853 0.00002 0.00000 0.00014 0.00014 2.07867 R8 2.07216 0.00000 0.00000 0.00003 0.00003 2.07219 R9 2.07364 0.00003 0.00000 0.00009 0.00009 2.07373 R10 2.07351 0.00002 0.00000 0.00009 0.00009 2.07359 R11 2.08211 0.00014 0.00000 0.00056 0.00056 2.08267 R12 2.07871 -0.00025 0.00000 -0.00235 -0.00235 2.07636 R13 2.89493 0.00176 0.00000 0.00158 0.00158 2.89651 R14 2.74487 -0.00133 0.00000 -0.00140 0.00309 2.74796 R15 2.07685 -0.00056 0.00000 0.00005 0.00005 2.07691 R16 2.33493 0.00068 0.00000 0.04031 0.04617 2.38110 R17 2.85065 0.00203 0.00000 0.02183 0.02541 2.87606 R18 2.05613 0.00034 0.00000 -0.00054 -0.00054 2.05559 R19 4.42885 -0.00018 0.00000 -0.01218 -0.01121 4.41764 R20 2.06417 -0.00005 0.00000 -0.00057 -0.00057 2.06360 R21 2.06589 -0.00115 0.00000 -0.00025 0.00155 2.06744 R22 2.08012 -0.00177 0.00000 -0.01610 -0.02086 2.05926 R23 6.07450 0.00091 0.00000 0.04917 0.04724 6.12174 R24 4.36810 -0.00015 0.00000 0.08020 0.07368 4.44177 R25 2.76730 0.00083 0.00000 0.01900 0.02520 2.79250 R26 2.58715 0.00037 0.00000 0.00759 0.00796 2.59511 R27 2.11571 -0.00040 0.00000 -0.00223 -0.00223 2.11347 R28 2.11749 0.00034 0.00000 -0.00037 -0.00037 2.11711 R29 2.11597 -0.00079 0.00000 -0.01386 -0.01973 2.09624 A1 1.98100 0.00065 0.00000 0.00263 0.00262 1.98362 A2 1.92426 -0.00021 0.00000 -0.00067 -0.00068 1.92358 A3 1.90492 -0.00033 0.00000 -0.00135 -0.00136 1.90356 A4 1.88743 -0.00045 0.00000 -0.00877 -0.00877 1.87866 A5 1.90565 -0.00005 0.00000 0.00292 0.00292 1.90857 A6 1.85637 0.00037 0.00000 0.00549 0.00550 1.86186 A7 1.97870 -0.00020 0.00000 -0.00225 -0.00225 1.97644 A8 1.90533 0.00006 0.00000 0.00041 0.00040 1.90574 A9 1.90871 0.00009 0.00000 0.00220 0.00220 1.91091 A10 1.90788 0.00006 0.00000 -0.00042 -0.00042 1.90746 A11 1.90932 0.00003 0.00000 0.00012 0.00013 1.90944 A12 1.84944 -0.00003 0.00000 0.00010 0.00010 1.84954 A13 1.94684 0.00008 0.00000 0.00099 0.00099 1.94782 A14 1.93979 -0.00001 0.00000 0.00005 0.00005 1.93984 A15 1.93882 -0.00001 0.00000 -0.00054 -0.00054 1.93828 A16 1.87942 -0.00003 0.00000 -0.00004 -0.00004 1.87938 A17 1.87986 -0.00002 0.00000 0.00004 0.00004 1.87990 A18 1.87602 -0.00002 0.00000 -0.00053 -0.00053 1.87549 A19 1.91794 -0.00023 0.00000 0.00053 0.00053 1.91847 A20 1.89672 -0.00036 0.00000 -0.00617 -0.00617 1.89054 A21 1.96183 0.00045 0.00000 0.00078 0.00078 1.96261 A22 1.85611 0.00010 0.00000 0.00154 0.00154 1.85764 A23 1.91053 0.00012 0.00000 -0.00044 -0.00044 1.91009 A24 1.91771 -0.00010 0.00000 0.00379 0.00379 1.92150 A25 2.04472 0.00020 0.00000 0.02041 0.01972 2.06444 A26 1.93102 -0.00025 0.00000 -0.00561 -0.00360 1.92742 A27 1.80599 0.00263 0.00000 0.07616 0.07700 1.88299 A28 1.92387 -0.00033 0.00000 -0.01200 -0.01526 1.90861 A29 1.96897 -0.00235 0.00000 -0.08672 -0.08094 1.88803 A30 1.76660 0.00019 0.00000 0.00861 0.00171 1.76831 A31 2.14758 -0.00293 0.00000 -0.05304 -0.04635 2.10123 A32 2.00212 0.00014 0.00000 -0.00744 -0.01173 1.99039 A33 1.86492 0.00286 0.00000 0.07621 0.07395 1.93887 A34 1.95975 0.00219 0.00000 0.04146 0.04113 2.00088 A35 1.76653 -0.00113 0.00000 -0.01739 -0.01889 1.74764 A36 1.61613 -0.00042 0.00000 -0.02581 -0.02465 1.59148 A37 1.94842 -0.00094 0.00000 -0.00912 -0.01096 1.93746 A38 1.94146 0.00140 0.00000 0.01465 0.01404 1.95550 A39 1.88490 0.00099 0.00000 0.02908 0.03623 1.92114 A40 1.89692 -0.00013 0.00000 -0.00201 -0.00060 1.89632 A41 1.87243 0.00039 0.00000 0.02160 0.02065 1.89308 A42 1.91843 -0.00178 0.00000 -0.05522 -0.06079 1.85764 A43 1.22463 -0.00103 0.00000 -0.03891 -0.03824 1.18639 A44 2.29636 0.00169 0.00000 0.07243 0.06744 2.36380 A45 2.95773 -0.00364 0.00000 -0.14641 -0.14464 2.81308 A46 1.86039 0.00031 0.00000 0.05178 0.07401 1.93440 A47 1.99377 0.00102 0.00000 0.00666 0.00742 2.00119 A48 1.99964 -0.00044 0.00000 -0.00517 -0.00812 1.99152 A49 1.99079 -0.00136 0.00000 -0.01455 -0.01039 1.98040 A50 1.82189 0.00012 0.00000 0.00407 0.00425 1.82615 A51 1.83435 -0.00103 0.00000 -0.01905 -0.02247 1.81188 A52 1.80230 0.00183 0.00000 0.03021 0.03108 1.83337 A53 2.75712 -0.00087 0.00000 -0.10547 -0.10454 2.65259 A54 0.73670 0.00049 0.00000 0.00110 0.00219 0.73889 D1 3.12621 0.00015 0.00000 0.01438 0.01438 3.14059 D2 -1.02563 0.00013 0.00000 0.01260 0.01260 -1.01303 D3 0.99054 0.00018 0.00000 0.01416 0.01416 1.00470 D4 -1.03656 -0.00013 0.00000 0.00436 0.00436 -1.03220 D5 1.09479 -0.00015 0.00000 0.00257 0.00257 1.09737 D6 3.11096 -0.00010 0.00000 0.00414 0.00414 3.11510 D7 0.99645 0.00001 0.00000 0.00982 0.00982 1.00627 D8 3.12780 -0.00001 0.00000 0.00804 0.00804 3.13584 D9 -1.13922 0.00004 0.00000 0.00960 0.00960 -1.12962 D10 -1.06936 0.00024 0.00000 0.00286 0.00286 -1.06650 D11 0.95505 0.00003 0.00000 0.00150 0.00150 0.95655 D12 3.08153 -0.00005 0.00000 0.00251 0.00251 3.08404 D13 3.07295 0.00040 0.00000 0.00834 0.00834 3.08129 D14 -1.18583 0.00019 0.00000 0.00698 0.00698 -1.17885 D15 0.94065 0.00010 0.00000 0.00799 0.00799 0.94864 D16 1.05999 0.00023 0.00000 0.00505 0.00505 1.06505 D17 3.08440 0.00001 0.00000 0.00369 0.00370 3.08810 D18 -1.07230 -0.00007 0.00000 0.00470 0.00470 -1.06760 D19 3.13467 -0.00000 0.00000 -0.00043 -0.00043 3.13424 D20 -1.05086 0.00001 0.00000 0.00022 0.00022 -1.05064 D21 1.03712 -0.00003 0.00000 -0.00078 -0.00078 1.03633 D22 1.00473 0.00002 0.00000 0.00089 0.00089 1.00563 D23 3.10239 0.00003 0.00000 0.00155 0.00154 3.10393 D24 -1.09282 -0.00001 0.00000 0.00054 0.00054 -1.09227 D25 -1.01318 -0.00000 0.00000 0.00094 0.00094 -1.01225 D26 1.08447 0.00001 0.00000 0.00159 0.00159 1.08606 D27 -3.11074 -0.00002 0.00000 0.00059 0.00059 -3.11015 D28 3.05443 0.00042 0.00000 0.05175 0.04770 3.10213 D29 0.82951 0.00094 0.00000 0.05633 0.05571 0.88522 D30 -1.05022 -0.00042 0.00000 0.01274 0.01742 -1.03280 D31 0.91794 0.00032 0.00000 0.05086 0.04681 0.96475 D32 -1.30698 0.00084 0.00000 0.05544 0.05481 -1.25217 D33 3.09647 -0.00052 0.00000 0.01185 0.01653 3.11300 D34 -1.11426 0.00019 0.00000 0.04707 0.04302 -1.07124 D35 2.94401 0.00071 0.00000 0.05165 0.05102 2.99503 D36 1.06427 -0.00065 0.00000 0.00806 0.01274 1.07701 D37 0.79922 0.00070 0.00000 0.03169 0.02765 0.82687 D38 -2.99014 0.00059 0.00000 0.01659 0.01690 -2.97324 D39 -1.22662 0.00167 0.00000 0.02365 0.02177 -1.20485 D40 3.02760 0.00022 0.00000 0.03013 0.02512 3.05273 D41 -0.76176 0.00011 0.00000 0.01503 0.01438 -0.74738 D42 1.00176 0.00118 0.00000 0.02209 0.01925 1.02101 D43 -1.29503 -0.00109 0.00000 -0.01612 -0.02383 -1.31886 D44 1.19879 -0.00120 0.00000 -0.03122 -0.03457 1.16422 D45 2.96231 -0.00013 0.00000 -0.02416 -0.02971 2.93261 D46 0.75281 0.00068 0.00000 -0.29980 -0.29752 0.45529 D47 2.97958 0.00134 0.00000 -0.27406 -0.27191 2.70767 D48 -1.24818 0.00002 0.00000 -0.32179 -0.32148 -1.56967 D49 -2.96446 -0.00048 0.00000 -0.00385 -0.00348 -2.96794 D50 -0.84222 -0.00032 0.00000 -0.00250 -0.00213 -0.84435 D51 1.26440 -0.00102 0.00000 -0.04295 -0.04535 1.21905 D52 0.81116 0.00025 0.00000 0.02583 0.02470 0.83585 D53 2.93340 0.00041 0.00000 0.02719 0.02605 2.95945 D54 -1.24316 -0.00030 0.00000 -0.01326 -0.01718 -1.26034 D55 -0.89121 0.00065 0.00000 0.05159 0.05098 -0.84023 D56 1.23103 0.00081 0.00000 0.05295 0.05233 1.28336 D57 -2.94553 0.00010 0.00000 0.01250 0.00910 -2.93643 D58 1.80552 -0.00183 0.00000 -0.03426 -0.02833 1.77719 D59 -0.46101 0.00075 0.00000 -0.00178 -0.00099 -0.46201 D60 -2.43896 -0.00125 0.00000 -0.03599 -0.03539 -2.47435 D61 -0.79921 -0.00071 0.00000 -0.02606 -0.02625 -0.82546 D62 1.35278 -0.00106 0.00000 -0.02927 -0.03122 1.32156 D63 -2.88599 -0.00167 0.00000 -0.03565 -0.04021 -2.92620 D64 -0.64717 0.00026 0.00000 -0.02536 -0.02669 -0.67386 D65 -2.74976 0.00061 0.00000 -0.04268 -0.04693 -2.79669 D66 1.47378 0.00152 0.00000 -0.02261 -0.02487 1.44890 D67 0.69461 0.00030 0.00000 0.02404 0.02417 0.71878 D68 0.34711 -0.00008 0.00000 0.03461 0.04099 0.38811 D69 -2.42063 0.00184 0.00000 0.32771 0.32142 -2.09920 D70 2.12045 -0.00108 0.00000 0.02398 0.02828 2.14872 D71 -2.06207 -0.00047 0.00000 0.03069 0.03347 -2.02860 D72 0.00993 0.00060 0.00000 0.05599 0.06081 0.07074 D73 -0.12431 -0.00028 0.00000 -0.01121 -0.00639 -0.13070 D74 -2.32136 0.00009 0.00000 0.00405 0.00709 -2.31427 D75 2.05683 -0.00035 0.00000 -0.00495 -0.00076 2.05607 Item Value Threshold Converged? Maximum Force 0.003645 0.000015 NO RMS Force 0.000878 0.000010 NO Maximum Displacement 0.371510 0.000060 NO RMS Displacement 0.074028 0.000040 NO Predicted change in Energy=-2.738156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060154 0.070886 0.004555 2 6 0 0.016581 0.024546 1.535338 3 6 0 1.452977 -0.024416 2.067697 4 1 0 1.476682 -0.049361 3.163711 5 1 0 1.980325 -0.914817 1.702581 6 1 0 2.024498 0.853607 1.741347 7 1 0 -0.494676 0.905784 1.949810 8 1 0 -0.539893 -0.849602 1.904347 9 6 0 -1.493989 0.118690 -0.538627 10 1 0 -2.042792 -0.785857 -0.230012 11 1 0 -2.011080 0.969660 -0.074140 12 6 0 -1.537531 0.245713 -2.065498 13 6 0 -2.836230 0.251799 -2.719656 14 6 0 -3.958739 1.135255 -2.194499 15 1 0 -4.906355 0.894856 -2.681037 16 1 0 -4.086288 1.037225 -1.112349 17 1 0 -3.729535 2.183566 -2.384215 18 1 0 -2.786690 0.177862 -3.803781 19 1 0 -0.898106 -0.516604 -2.532321 20 1 0 0.468751 0.954041 -0.374951 21 1 0 0.457442 -0.809209 -0.408425 22 1 0 -0.932436 1.304292 -2.383199 23 8 0 -0.001836 2.451239 -2.336521 24 6 0 -0.690141 3.639488 -2.349634 25 1 0 -0.475639 4.312591 -1.482602 26 1 0 -0.494634 4.271571 -3.253727 27 1 0 -1.791706 3.512274 -2.319978 28 35 0 -3.860774 -1.844458 -2.574989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533406 0.000000 3 C 2.560313 1.532657 0.000000 4 H 3.515194 2.188368 1.096554 0.000000 5 H 2.831687 2.183268 1.097369 1.771319 0.000000 6 H 2.823982 2.182089 1.097299 1.771601 1.769400 7 H 2.160991 1.099887 2.161602 2.504418 3.082424 8 H 2.164869 1.099984 2.163133 2.508577 2.529122 9 C 1.534019 2.567492 3.936752 4.749783 4.261690 10 H 2.172529 2.830942 4.252019 4.944339 4.465089 11 H 2.149442 2.755916 4.192296 4.866885 4.758078 12 C 2.549182 3.928130 5.108759 6.042945 5.283991 13 C 3.893668 5.127880 6.433689 7.301090 6.642016 14 C 4.600835 5.563141 6.985544 7.723829 7.393409 15 H 5.601518 6.539921 7.989785 8.706078 8.361662 16 H 4.288477 4.986913 6.474815 7.100140 6.966928 17 H 4.861481 5.835893 7.180052 7.929069 7.674918 18 H 4.684962 6.032249 7.244995 8.171531 7.364672 19 H 2.735516 4.204206 5.189413 6.188919 5.135984 20 H 1.097146 2.172009 2.809379 3.813774 3.177046 21 H 1.101374 2.160491 2.781757 3.791619 2.605124 22 H 2.825516 4.230050 5.221699 6.197132 5.486549 23 O 3.339179 4.569516 5.257612 6.220255 5.619042 24 C 4.321343 5.353529 6.126170 6.978517 6.655338 25 H 4.514015 5.266648 5.927379 6.665314 6.595676 26 H 5.333941 6.421348 7.110995 7.983736 7.588743 27 H 4.499431 5.504327 6.502911 7.310161 7.071657 28 Br 4.976676 5.951626 7.287184 8.040118 7.299334 6 7 8 9 10 6 H 0.000000 7 H 2.528323 0.000000 8 H 3.082789 1.756556 0.000000 9 C 4.256540 2.794721 2.795713 0.000000 10 H 4.808009 3.163849 2.611180 1.102104 0.000000 11 H 4.426664 2.529809 3.064069 1.098764 1.762709 12 C 5.248777 4.200708 4.237295 1.532765 2.165279 13 C 6.624907 5.264455 5.278982 2.564414 2.811512 14 C 7.167240 5.406264 5.694621 3.138520 3.349736 15 H 8.221673 6.395919 6.567715 4.103243 4.127022 16 H 6.746777 4.721628 5.023693 2.809426 2.877155 17 H 7.204023 5.557051 6.145379 3.559153 4.037717 18 H 7.372422 6.235945 6.219848 3.512237 3.775442 19 H 5.355682 4.719687 4.463544 2.175659 2.585233 20 H 2.628527 2.516950 3.076636 2.139381 3.058774 21 H 3.137219 3.067410 2.518973 2.164724 2.506700 22 H 5.094944 4.373262 4.814188 2.263503 3.199661 23 O 4.825709 4.583008 5.400927 3.301474 4.368257 24 C 5.645044 5.098683 6.186344 4.040042 5.089807 25 H 5.348748 4.836130 6.174446 4.417798 5.478971 26 H 6.555857 6.197203 7.268712 5.061314 6.092390 27 H 6.174649 5.167898 6.199832 3.844251 4.785910 28 Br 7.781178 6.274413 5.664137 3.688142 3.150335 11 12 13 14 15 11 H 0.000000 12 C 2.171142 0.000000 13 C 2.862683 1.454159 0.000000 14 C 2.883872 2.582668 1.521943 0.000000 15 H 3.896682 3.485578 2.168048 1.092011 0.000000 16 H 2.321407 2.833928 2.182424 1.094042 1.775828 17 H 3.124596 2.943083 2.154585 1.089716 1.770249 18 H 3.890853 2.141641 1.087772 2.209093 2.503521 19 H 3.080641 1.099052 2.093290 3.494315 4.252105 20 H 2.498058 2.717507 4.112625 4.790226 5.849214 21 H 3.061000 2.799762 4.161226 5.145256 6.069508 22 H 2.570449 1.260026 2.201222 3.036889 4.006043 23 O 3.369051 2.701140 3.608063 4.172417 5.157066 24 C 3.748431 3.509489 4.027288 4.120556 5.041755 25 H 3.939103 4.243451 4.857234 4.768044 5.722622 26 H 4.828249 4.325165 4.682613 4.791499 5.585111 27 H 3.399529 3.286303 3.446951 3.219005 4.084395 28 Br 4.194625 3.166363 2.337715 3.005505 2.933995 16 17 18 19 20 16 H 0.000000 17 H 1.749003 0.000000 18 H 3.109866 2.631914 0.000000 19 H 3.820368 3.915334 2.380261 0.000000 20 H 4.615090 4.813988 4.791370 2.947090 0.000000 21 H 4.954827 5.512823 4.798660 2.536545 1.763604 22 H 3.410743 2.932045 2.593290 1.827314 2.473674 23 O 4.492303 3.737602 3.882848 3.106401 2.512133 24 C 4.453814 3.370285 4.300339 4.165300 3.529026 25 H 4.888957 3.991678 5.274923 4.959991 3.660413 26 H 5.286442 3.947202 4.723826 4.858995 4.496828 27 H 3.584598 2.350484 3.782852 4.132247 3.929040 28 Br 3.239486 4.034673 2.598724 3.246910 5.605047 21 22 23 24 25 21 H 0.000000 22 H 3.209109 0.000000 23 O 3.815627 1.477729 0.000000 24 C 4.987599 2.347972 1.373270 0.000000 25 H 5.315763 3.173263 2.101975 1.118402 0.000000 26 H 5.900552 3.123176 2.097075 1.120328 1.771701 27 H 5.233347 2.370132 2.080794 1.109283 1.753208 28 Br 4.940924 4.304251 5.779384 6.338561 7.110675 26 27 28 26 H 0.000000 27 H 1.769410 0.000000 28 Br 7.014085 5.748100 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 -2.163293 -0.899305 0.294431 2 6 0 -3.005687 -1.813807 -0.603005 3 6 0 -4.339553 -2.222234 0.031838 4 1 0 -4.922677 -2.868842 -0.634716 5 1 0 -4.180540 -2.768030 0.970475 6 1 0 -4.952230 -1.341691 0.262784 7 1 0 -3.198929 -1.304399 -1.558470 8 1 0 -2.428238 -2.716178 -0.852492 9 6 0 -0.825189 -0.485771 -0.331413 10 1 0 -0.209415 -1.378976 -0.525423 11 1 0 -1.028037 -0.029450 -1.310139 12 6 0 -0.042444 0.491182 0.553032 13 6 0 1.269818 0.927709 0.103600 14 6 0 1.474678 1.403323 -1.327530 15 1 0 2.536483 1.526287 -1.550999 16 1 0 1.041635 0.711486 -2.056065 17 1 0 0.977087 2.361016 -1.478227 18 1 0 1.832086 1.483139 0.850997 19 1 0 0.034133 0.103399 1.578544 20 1 0 -2.718271 0.017682 0.528659 21 1 0 -1.976040 -1.408912 1.252691 22 1 0 -0.758110 1.513371 0.728010 23 8 0 -1.944435 2.385573 0.852819 24 6 0 -1.905444 3.398618 -0.073514 25 1 0 -2.794547 3.446545 -0.750287 26 1 0 -1.833645 4.423869 0.372402 27 1 0 -1.045541 3.326947 -0.770607 28 35 0 2.811513 -0.828004 0.178162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8674306 0.3738974 0.2810502 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 782.2440956773 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999955 0.001817 -0.002461 -0.009019 Ang= 1.09 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= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1515 497. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2174 2035. Error on total polarization charges = 0.01237 SCF Done: E(RB3LYP) = -2962.69350362 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034822 0.000168854 0.000070348 2 6 -0.000104200 -0.000129414 -0.000003980 3 6 -0.000002096 -0.000004472 -0.000017499 4 1 -0.000010350 -0.000026064 -0.000004525 5 1 -0.000010219 -0.000020725 -0.000004281 6 1 -0.000016444 -0.000025349 -0.000000903 7 1 -0.000006645 -0.000009008 -0.000001608 8 1 0.000009688 -0.000039473 0.000043929 9 6 0.000531354 0.001030820 -0.001370391 10 1 -0.000245053 0.000239814 -0.000396077 11 1 -0.000355056 0.000177442 -0.000038667 12 6 0.000610446 0.000669698 -0.006484434 13 6 -0.001216309 0.003828907 0.004470228 14 6 0.000056780 -0.005837366 -0.000361353 15 1 -0.000048415 0.000818820 -0.000042527 16 1 -0.000118265 -0.002519161 -0.000684984 17 1 0.002631758 0.004295379 -0.003123211 18 1 -0.001109474 0.002225197 0.000350913 19 1 0.000806406 -0.000058511 0.000447913 20 1 0.000134171 0.000227709 -0.000094448 21 1 0.000022645 0.000027367 -0.000108248 22 1 -0.003068439 -0.001765713 0.009324259 23 8 0.002094700 -0.000828323 -0.002522225 24 6 0.002222491 -0.002664971 0.000025112 25 1 0.001538676 -0.000104353 0.000333197 26 1 -0.000895979 0.000287114 0.000285219 27 1 -0.004825154 0.000762265 -0.001326002 28 35 0.001338160 -0.000726485 0.001234243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324259 RMS 0.001959968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005353655 RMS 0.001156046 Search for a saddle point. Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04933 -0.00116 0.00051 0.00214 0.00232 Eigenvalues --- 0.00269 0.00290 0.00339 0.00379 0.00622 Eigenvalues --- 0.01135 0.01408 0.01821 0.02264 0.02808 Eigenvalues --- 0.03009 0.03188 0.03501 0.03573 0.03812 Eigenvalues --- 0.03957 0.03984 0.04003 0.04134 0.04251 Eigenvalues --- 0.04712 0.04719 0.04816 0.05405 0.06045 Eigenvalues --- 0.06323 0.06612 0.07045 0.07241 0.07340 Eigenvalues --- 0.07477 0.07987 0.08173 0.09861 0.10702 Eigenvalues --- 0.11012 0.11298 0.11709 0.12486 0.12605 Eigenvalues --- 0.13432 0.13577 0.13907 0.14575 0.16079 Eigenvalues --- 0.16146 0.18405 0.19507 0.22117 0.22695 Eigenvalues --- 0.26123 0.27247 0.27542 0.27757 0.28369 Eigenvalues --- 0.29281 0.30683 0.30822 0.32087 0.32222 Eigenvalues --- 0.32390 0.32831 0.33192 0.33292 0.33325 Eigenvalues --- 0.33425 0.33505 0.33662 0.33694 0.34474 Eigenvalues --- 0.35170 0.38142 0.42342 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72501 0.46097 0.37758 -0.11246 -0.09900 D61 A35 D63 A27 R26 1 -0.08482 -0.08374 -0.07308 -0.07060 0.06272 RFO step: Lambda0=3.864038410D-05 Lambda=-2.66391777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03718388 RMS(Int)= 0.02773217 Iteration 2 RMS(Cart)= 0.01443482 RMS(Int)= 0.00260029 Iteration 3 RMS(Cart)= 0.00087361 RMS(Int)= 0.00254271 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00254271 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00254271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00001 0.00000 -0.00013 -0.00013 2.89759 R2 2.89888 0.00000 0.00000 0.00015 0.00015 2.89902 R3 2.07330 0.00028 0.00000 0.00133 0.00133 2.07463 R4 2.08130 0.00003 0.00000 -0.00022 -0.00022 2.08107 R5 2.89630 -0.00004 0.00000 -0.00021 -0.00021 2.89609 R6 2.07849 -0.00001 0.00000 -0.00016 -0.00016 2.07833 R7 2.07867 0.00004 0.00000 -0.00012 -0.00012 2.07854 R8 2.07219 -0.00001 0.00000 -0.00007 -0.00007 2.07212 R9 2.07373 0.00002 0.00000 -0.00005 -0.00005 2.07368 R10 2.07359 -0.00003 0.00000 -0.00005 -0.00005 2.07354 R11 2.08267 -0.00019 0.00000 -0.00012 -0.00012 2.08255 R12 2.07636 0.00029 0.00000 0.00111 0.00111 2.07747 R13 2.89651 -0.00208 0.00000 -0.00203 -0.00203 2.89448 R14 2.74796 -0.00134 0.00000 -0.01009 -0.00636 2.74160 R15 2.07691 0.00032 0.00000 -0.00028 -0.00028 2.07663 R16 2.38110 -0.00535 0.00000 -0.03054 -0.02561 2.35549 R17 2.87606 -0.00411 0.00000 -0.01537 -0.01179 2.86426 R18 2.05559 -0.00055 0.00000 0.00011 0.00011 2.05571 R19 4.41764 0.00113 0.00000 0.00661 0.00758 4.42522 R20 2.06360 -0.00012 0.00000 0.00012 0.00012 2.06372 R21 2.06744 0.00058 0.00000 -0.00154 -0.00017 2.06727 R22 2.05926 0.00428 0.00000 0.01766 0.01372 2.07299 R23 6.12174 -0.00129 0.00000 -0.02557 -0.02727 6.09447 R24 4.44177 -0.00132 0.00000 -0.07858 -0.08413 4.35764 R25 2.79250 -0.00075 0.00000 -0.02703 -0.02172 2.77078 R26 2.59511 -0.00048 0.00000 -0.00221 -0.00232 2.59279 R27 2.11347 0.00049 0.00000 0.00166 0.00166 2.11513 R28 2.11711 -0.00023 0.00000 -0.00056 -0.00056 2.11655 R29 2.09624 0.00344 0.00000 0.01967 0.01449 2.11073 A1 1.98362 -0.00010 0.00000 0.00013 0.00013 1.98375 A2 1.92358 0.00015 0.00000 -0.00077 -0.00078 1.92281 A3 1.90356 -0.00003 0.00000 0.00035 0.00035 1.90391 A4 1.87866 0.00006 0.00000 0.00618 0.00618 1.88484 A5 1.90857 -0.00004 0.00000 -0.00185 -0.00185 1.90672 A6 1.86186 -0.00004 0.00000 -0.00433 -0.00433 1.85753 A7 1.97644 -0.00009 0.00000 0.00071 0.00071 1.97715 A8 1.90574 0.00003 0.00000 0.00017 0.00017 1.90591 A9 1.91091 0.00005 0.00000 -0.00171 -0.00171 1.90919 A10 1.90746 0.00008 0.00000 0.00067 0.00067 1.90812 A11 1.90944 -0.00005 0.00000 -0.00004 -0.00004 1.90940 A12 1.84954 -0.00001 0.00000 0.00019 0.00019 1.84973 A13 1.94782 -0.00000 0.00000 -0.00049 -0.00049 1.94733 A14 1.93984 -0.00004 0.00000 -0.00019 -0.00019 1.93966 A15 1.93828 0.00001 0.00000 0.00036 0.00036 1.93863 A16 1.87938 0.00000 0.00000 0.00004 0.00004 1.87942 A17 1.87990 0.00002 0.00000 0.00003 0.00003 1.87994 A18 1.87549 0.00001 0.00000 0.00028 0.00028 1.87577 A19 1.91847 0.00031 0.00000 -0.00046 -0.00046 1.91801 A20 1.89054 0.00014 0.00000 0.00319 0.00319 1.89373 A21 1.96261 0.00002 0.00000 -0.00197 -0.00197 1.96064 A22 1.85764 -0.00005 0.00000 -0.00128 -0.00128 1.85636 A23 1.91009 -0.00046 0.00000 0.00117 0.00117 1.91125 A24 1.92150 0.00004 0.00000 -0.00061 -0.00060 1.92090 A25 2.06444 -0.00127 0.00000 -0.00211 -0.00420 2.06024 A26 1.92742 0.00064 0.00000 -0.00054 0.00134 1.92876 A27 1.88299 -0.00135 0.00000 -0.01419 -0.01435 1.86864 A28 1.90861 0.00016 0.00000 0.01224 0.01054 1.91915 A29 1.88803 0.00278 0.00000 0.00244 0.00841 1.89645 A30 1.76831 -0.00088 0.00000 0.00233 -0.00192 1.76639 A31 2.10123 0.00304 0.00000 0.00679 0.01207 2.11330 A32 1.99039 -0.00009 0.00000 0.00678 0.00346 1.99385 A33 1.93887 -0.00343 0.00000 -0.02066 -0.02290 1.91597 A34 2.00088 -0.00240 0.00000 -0.01819 -0.01817 1.98271 A35 1.74764 0.00110 0.00000 0.01403 0.01223 1.75987 A36 1.59148 0.00101 0.00000 0.01249 0.01324 1.60472 A37 1.93746 0.00063 0.00000 0.00529 0.00394 1.94139 A38 1.95550 -0.00069 0.00000 0.00044 0.00022 1.95571 A39 1.92114 -0.00141 0.00000 -0.02367 -0.01849 1.90265 A40 1.89632 0.00005 0.00000 0.00012 0.00106 1.89738 A41 1.89308 -0.00007 0.00000 -0.00411 -0.00459 1.88849 A42 1.85764 0.00154 0.00000 0.02260 0.01830 1.87594 A43 1.18639 0.00097 0.00000 0.02457 0.02489 1.21128 A44 2.36380 -0.00136 0.00000 0.02126 0.01747 2.38126 A45 2.81308 0.00472 0.00000 0.09785 0.08787 2.90095 A46 1.93440 -0.00000 0.00000 -0.05630 -0.03938 1.89501 A47 2.00119 -0.00185 0.00000 -0.00253 -0.00189 1.99930 A48 1.99152 0.00046 0.00000 0.00156 0.00008 1.99160 A49 1.98040 0.00202 0.00000 0.00719 0.00879 1.98919 A50 1.82615 -0.00008 0.00000 -0.00221 -0.00216 1.82399 A51 1.81188 0.00148 0.00000 0.00815 0.00656 1.81844 A52 1.83337 -0.00212 0.00000 -0.01306 -0.01245 1.82092 A53 2.65259 -0.00162 0.00000 0.01690 0.01534 2.66793 A54 0.73889 -0.00072 0.00000 0.00084 0.00197 0.74086 D1 3.14059 -0.00017 0.00000 -0.01026 -0.01026 3.13033 D2 -1.01303 -0.00011 0.00000 -0.00880 -0.00880 -1.02183 D3 1.00470 -0.00008 0.00000 -0.00943 -0.00943 0.99527 D4 -1.03220 -0.00005 0.00000 -0.00274 -0.00274 -1.03495 D5 1.09737 0.00001 0.00000 -0.00129 -0.00129 1.09608 D6 3.11510 0.00004 0.00000 -0.00192 -0.00192 3.11318 D7 1.00627 -0.00002 0.00000 -0.00822 -0.00822 0.99805 D8 3.13584 0.00003 0.00000 -0.00676 -0.00676 3.12908 D9 -1.12962 0.00006 0.00000 -0.00739 -0.00739 -1.13701 D10 -1.06650 0.00003 0.00000 -0.00338 -0.00338 -1.06988 D11 0.95655 0.00023 0.00000 -0.00337 -0.00336 0.95319 D12 3.08404 0.00039 0.00000 -0.00320 -0.00319 3.08085 D13 3.08129 -0.00013 0.00000 -0.00694 -0.00694 3.07434 D14 -1.17885 0.00006 0.00000 -0.00692 -0.00693 -1.18578 D15 0.94864 0.00022 0.00000 -0.00675 -0.00676 0.94188 D16 1.06505 -0.00010 0.00000 -0.00421 -0.00420 1.06085 D17 3.08810 0.00009 0.00000 -0.00419 -0.00419 3.08391 D18 -1.06760 0.00025 0.00000 -0.00402 -0.00402 -1.07162 D19 3.13424 0.00004 0.00000 0.00084 0.00084 3.13508 D20 -1.05064 0.00002 0.00000 0.00043 0.00043 -1.05021 D21 1.03633 0.00001 0.00000 0.00089 0.00090 1.03723 D22 1.00563 0.00001 0.00000 -0.00034 -0.00034 1.00529 D23 3.10393 -0.00001 0.00000 -0.00075 -0.00075 3.10319 D24 -1.09227 -0.00002 0.00000 -0.00028 -0.00029 -1.09256 D25 -1.01225 0.00001 0.00000 -0.00091 -0.00091 -1.01316 D26 1.08606 -0.00001 0.00000 -0.00132 -0.00132 1.08474 D27 -3.11015 -0.00002 0.00000 -0.00086 -0.00086 -3.11101 D28 3.10213 -0.00071 0.00000 -0.01661 -0.01961 3.08252 D29 0.88522 -0.00045 0.00000 -0.03178 -0.03232 0.85289 D30 -1.03280 0.00097 0.00000 -0.02696 -0.02342 -1.05622 D31 0.96475 -0.00080 0.00000 -0.01552 -0.01851 0.94623 D32 -1.25217 -0.00053 0.00000 -0.03068 -0.03123 -1.28340 D33 3.11300 0.00088 0.00000 -0.02587 -0.02232 3.09068 D34 -1.07124 -0.00049 0.00000 -0.01430 -0.01729 -1.08854 D35 2.99503 -0.00022 0.00000 -0.02947 -0.03001 2.96502 D36 1.07701 0.00119 0.00000 -0.02465 -0.02111 1.05591 D37 0.82687 -0.00026 0.00000 -0.00322 -0.00572 0.82115 D38 -2.97324 -0.00041 0.00000 -0.01703 -0.01677 -2.99000 D39 -1.20485 -0.00106 0.00000 -0.00980 -0.01154 -1.21639 D40 3.05273 -0.00029 0.00000 0.00581 0.00260 3.05533 D41 -0.74738 -0.00043 0.00000 -0.00800 -0.00844 -0.75582 D42 1.02101 -0.00109 0.00000 -0.00077 -0.00321 1.01779 D43 -1.31886 0.00013 0.00000 0.01549 0.00964 -1.30921 D44 1.16422 -0.00002 0.00000 0.00168 -0.00140 1.16282 D45 2.93261 -0.00067 0.00000 0.00891 0.00383 2.93643 D46 0.45529 0.00060 0.00000 0.38683 0.38691 0.84220 D47 2.70767 -0.00002 0.00000 0.37613 0.37755 3.08522 D48 -1.56967 0.00080 0.00000 0.39176 0.39164 -1.17802 D49 -2.96794 0.00068 0.00000 -0.03609 -0.03551 -3.00345 D50 -0.84435 0.00072 0.00000 -0.03186 -0.03118 -0.87552 D51 1.21905 0.00129 0.00000 -0.01885 -0.02032 1.19873 D52 0.83585 0.00000 0.00000 -0.03104 -0.03206 0.80380 D53 2.95945 0.00004 0.00000 -0.02681 -0.02772 2.93173 D54 -1.26034 0.00061 0.00000 -0.01379 -0.01686 -1.27720 D55 -0.84023 -0.00112 0.00000 -0.04766 -0.04836 -0.88859 D56 1.28336 -0.00108 0.00000 -0.04343 -0.04402 1.23934 D57 -2.93643 -0.00051 0.00000 -0.03042 -0.03316 -2.96959 D58 1.77719 0.00189 0.00000 0.01124 0.01571 1.79291 D59 -0.46201 -0.00062 0.00000 0.00523 0.00590 -0.45611 D60 -2.47435 0.00150 0.00000 0.01972 0.02022 -2.45414 D61 -0.82546 0.00048 0.00000 0.02125 0.02108 -0.80438 D62 1.32156 0.00086 0.00000 0.02833 0.02697 1.34853 D63 -2.92620 0.00161 0.00000 0.03547 0.03187 -2.89433 D64 -0.67386 0.00008 0.00000 0.08854 0.08695 -0.58690 D65 -2.79669 0.00021 0.00000 0.09926 0.09616 -2.70053 D66 1.44890 -0.00062 0.00000 0.08935 0.08762 1.53652 D67 0.71878 -0.00092 0.00000 -0.02410 -0.02386 0.69492 D68 0.38811 0.00013 0.00000 -0.04263 -0.03943 0.34867 D69 -2.09920 -0.00179 0.00000 -0.31639 -0.32041 -2.41961 D70 2.14872 0.00054 0.00000 -0.07337 -0.07117 2.07755 D71 -2.02860 -0.00066 0.00000 -0.07712 -0.07552 -2.10411 D72 0.07074 -0.00159 0.00000 -0.08783 -0.08532 -0.01458 D73 -0.13070 -0.00020 0.00000 -0.01081 -0.00816 -0.13886 D74 -2.31427 -0.00016 0.00000 -0.01774 -0.01592 -2.33019 D75 2.05607 0.00013 0.00000 -0.01370 -0.01151 2.04456 Item Value Threshold Converged? Maximum Force 0.005354 0.000015 NO RMS Force 0.001156 0.000010 NO Maximum Displacement 0.191237 0.000060 NO RMS Displacement 0.046556 0.000040 NO Predicted change in Energy=-1.881317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057304 0.071142 0.022588 2 6 0 0.016143 0.009648 1.552930 3 6 0 1.450004 -0.072104 2.087773 4 1 0 1.470169 -0.108094 3.183513 5 1 0 1.960654 -0.969158 1.715356 6 1 0 2.039330 0.797740 1.771428 7 1 0 -0.479710 0.896083 1.974750 8 1 0 -0.557548 -0.857615 1.911475 9 6 0 -1.489623 0.137380 -0.522876 10 1 0 -2.045913 -0.766635 -0.226582 11 1 0 -2.003995 0.986311 -0.050318 12 6 0 -1.525855 0.283583 -2.047144 13 6 0 -2.820534 0.282980 -2.701821 14 6 0 -3.962412 1.131304 -2.178551 15 1 0 -4.894390 0.905936 -2.701291 16 1 0 -4.119524 0.991536 -1.105002 17 1 0 -3.725250 2.189814 -2.341860 18 1 0 -2.771865 0.240150 -3.787720 19 1 0 -0.865704 -0.456372 -2.520705 20 1 0 0.487496 0.949482 -0.347526 21 1 0 0.450924 -0.810639 -0.398043 22 1 0 -0.938113 1.346638 -2.326725 23 8 0 -0.001606 2.469346 -2.437719 24 6 0 -0.718365 3.639227 -2.425900 25 1 0 -0.474812 4.325298 -1.575738 26 1 0 -0.581989 4.268631 -3.342262 27 1 0 -1.823353 3.493715 -2.352371 28 35 0 -3.768821 -1.854705 -2.580431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533337 0.000000 3 C 2.560759 1.532546 0.000000 4 H 3.515217 2.187889 1.096517 0.000000 5 H 2.831933 2.183017 1.097343 1.771297 0.000000 6 H 2.825290 2.182227 1.097273 1.771571 1.769537 7 H 2.160994 1.099805 2.161934 2.504297 3.082496 8 H 2.163499 1.099918 2.162954 2.508286 2.528288 9 C 1.534097 2.567609 3.937103 4.749521 4.258934 10 H 2.172216 2.832199 4.249711 4.942191 4.456985 11 H 2.152314 2.757758 4.197830 4.870852 4.760242 12 C 2.546677 3.925982 5.106838 6.040641 5.280295 13 C 3.886221 5.120972 6.426802 7.293849 6.628654 14 C 4.606390 5.568749 6.995996 7.733096 7.393049 15 H 5.613715 6.558586 8.008934 8.727358 8.367459 16 H 4.315115 5.013227 6.507287 7.130583 6.983359 17 H 4.851104 5.824133 7.177825 7.924803 7.666133 18 H 4.681437 6.028985 7.241761 8.167877 7.358193 19 H 2.720316 4.193963 5.171869 6.173792 5.118150 20 H 1.097849 2.171910 2.810825 3.814754 3.179128 21 H 1.101256 2.160602 2.779006 3.789456 2.602089 22 H 2.814602 4.213060 5.215719 6.186986 5.486728 23 O 3.436218 4.687826 5.389455 6.356695 5.737753 24 C 4.377594 5.435479 6.232901 7.092081 6.750138 25 H 4.563638 5.352983 6.038491 6.788842 6.692836 26 H 5.405221 6.516103 7.242669 8.121134 7.712261 27 H 4.524750 5.547418 6.568471 7.380130 7.126173 28 Br 4.925439 5.906473 7.225366 7.982525 7.215598 6 7 8 9 10 6 H 0.000000 7 H 2.529145 0.000000 8 H 3.082788 1.756564 0.000000 9 C 4.260682 2.798874 2.790133 0.000000 10 H 4.809212 3.172300 2.606683 1.102040 0.000000 11 H 4.438783 2.536235 3.056289 1.099352 1.762284 12 C 5.249419 4.200621 4.232094 1.531692 2.165148 13 C 6.625195 5.265517 5.263513 2.557406 2.797953 14 C 7.192671 5.425353 5.681304 3.137489 3.329463 15 H 8.251872 6.430774 6.572360 4.114439 4.127408 16 H 6.800212 4.768881 5.020574 2.825745 2.857035 17 H 7.217159 5.553413 6.116536 3.538250 4.004393 18 H 7.373102 6.236208 6.212014 3.509119 3.771250 19 H 5.332394 4.710334 4.460961 2.175577 2.598491 20 H 2.630814 2.516209 3.075841 2.144588 3.062327 21 H 3.133133 3.067431 2.520535 2.163341 2.503104 22 H 5.095225 4.349233 4.792275 2.240612 3.178639 23 O 4.967556 4.708889 5.503929 3.364355 4.420395 24 C 5.770312 5.191100 6.249822 4.059467 5.100099 25 H 5.474312 4.936143 6.247406 4.435878 5.496941 26 H 6.713287 6.297235 7.340350 5.083303 6.099544 27 H 6.260537 5.222744 6.222276 3.837110 4.766455 28 Br 7.727144 6.255778 5.611032 3.660147 3.113344 11 12 13 14 15 11 H 0.000000 12 C 2.170198 0.000000 13 C 2.862146 1.450791 0.000000 14 C 2.895825 2.583159 1.515702 0.000000 15 H 3.922818 3.487443 2.165399 1.092076 0.000000 16 H 2.363863 2.848851 2.176985 1.093951 1.776481 17 H 3.108425 2.925391 2.141051 1.096978 1.773252 18 H 3.887745 2.141035 1.087833 2.191115 2.475624 19 H 3.078937 1.098905 2.097809 3.496768 4.256619 20 H 2.509426 2.717666 4.114607 4.815330 5.874249 21 H 3.062118 2.797233 4.147991 5.139931 6.068275 22 H 2.539286 1.246472 2.194441 3.035574 3.998330 23 O 3.450890 2.693222 3.577192 4.188736 5.143253 24 C 3.786054 3.472153 3.969842 4.107883 4.998590 25 H 3.976700 4.202663 4.807370 4.767425 5.700138 26 H 4.861340 4.295209 4.615914 4.756501 5.505939 27 H 3.408689 3.238305 3.380134 3.191673 4.031081 28 Br 4.193740 3.144449 2.341726 3.019144 2.983730 16 17 18 19 20 16 H 0.000000 17 H 1.766675 0.000000 18 H 3.094794 2.607805 0.000000 19 H 3.832492 3.900165 2.392471 0.000000 20 H 4.669066 4.823175 4.791818 2.920665 0.000000 21 H 4.963529 5.497415 4.793791 2.522837 1.761225 22 H 3.426380 2.911924 2.592579 1.814860 2.471300 23 O 4.573544 3.735351 3.803440 3.051783 2.630232 24 C 4.508096 3.339044 4.198231 4.099345 3.606726 25 H 4.961803 3.963909 5.182447 4.889798 3.718962 26 H 5.315905 3.899022 4.606805 4.804280 4.596628 27 H 3.617905 2.305966 3.680433 4.067999 3.979014 28 Br 3.225053 4.051783 2.615317 3.222885 5.564671 21 22 23 24 25 21 H 0.000000 22 H 3.209842 0.000000 23 O 3.888877 1.466233 0.000000 24 C 5.027997 2.305231 1.372044 0.000000 25 H 5.349934 3.106613 2.100355 1.119280 0.000000 26 H 5.961067 3.113869 2.095821 1.120030 1.770680 27 H 5.245874 2.322551 2.091740 1.116950 1.764441 28 Br 4.864066 4.280873 5.736697 6.285893 7.074767 26 27 28 26 H 0.000000 27 H 1.766738 0.000000 28 Br 6.944892 5.695827 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 -2.165781 -0.884312 0.280486 2 6 0 -3.017688 -1.801958 -0.604559 3 6 0 -4.337519 -2.221718 0.051603 4 1 0 -4.926618 -2.870995 -0.606995 5 1 0 -4.158476 -2.768863 0.985807 6 1 0 -4.952964 -1.346541 0.295119 7 1 0 -3.230016 -1.291991 -1.555569 8 1 0 -2.437555 -2.699390 -0.865097 9 6 0 -0.835194 -0.471399 -0.361772 10 1 0 -0.219871 -1.364582 -0.556949 11 1 0 -1.046029 -0.020361 -1.341919 12 6 0 -0.048039 0.511351 0.510393 13 6 0 1.265653 0.926017 0.055355 14 6 0 1.494011 1.369910 -1.375786 15 1 0 2.557185 1.512028 -1.580949 16 1 0 1.089994 0.653819 -2.097391 17 1 0 0.982624 2.326543 -1.539173 18 1 0 1.829819 1.502338 0.785390 19 1 0 0.011494 0.145616 1.544939 20 1 0 -2.722663 0.029799 0.524520 21 1 0 -1.965146 -1.391548 1.237158 22 1 0 -0.759246 1.525115 0.652380 23 8 0 -1.843933 2.480612 0.897974 24 6 0 -1.785187 3.463593 -0.057433 25 1 0 -2.696833 3.540508 -0.702237 26 1 0 -1.645810 4.495316 0.355590 27 1 0 -0.945627 3.340830 -0.783825 28 35 0 2.759019 -0.871755 0.202163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8380949 0.3823538 0.2835630 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 782.9555648356 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 0.002407 -0.000075 0.008138 Ang= 0.97 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2145 2057. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 6.24D-15 for 1617 1552. Error on total polarization charges = 0.01235 SCF Done: E(RB3LYP) = -2962.69497400 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005681 0.000178970 0.000051769 2 6 -0.000036845 -0.000056603 -0.000005438 3 6 0.000004736 0.000010428 -0.000006497 4 1 0.000001331 -0.000012390 -0.000005377 5 1 0.000000382 -0.000006656 -0.000007975 6 1 -0.000003675 -0.000010137 -0.000006134 7 1 -0.000010325 -0.000010423 -0.000000771 8 1 0.000018017 -0.000022752 0.000009242 9 6 0.000042113 0.000172920 -0.000427790 10 1 -0.000021680 0.000032088 -0.000081138 11 1 -0.000186385 -0.000019074 -0.000056946 12 6 0.000224352 0.000826816 -0.001484484 13 6 -0.000647316 0.001122808 0.001033679 14 6 0.000334263 -0.001110698 -0.000033440 15 1 -0.000012829 0.000160640 -0.000019458 16 1 -0.000042003 -0.000826029 -0.000627726 17 1 0.000543244 0.000175640 -0.000524676 18 1 -0.000255405 0.000644586 0.000129331 19 1 0.000081695 0.000083278 0.000023584 20 1 -0.000192572 0.000359391 -0.000206846 21 1 0.000011429 0.000024633 -0.000054205 22 1 -0.000405969 -0.001029961 0.002304532 23 8 0.000442264 -0.000648569 -0.000608456 24 6 0.000230814 -0.000563692 0.000155775 25 1 0.000298088 -0.000014228 0.000089133 26 1 -0.000191444 0.000084870 0.000100642 27 1 -0.000573703 0.000270807 -0.000312208 28 35 0.000341744 0.000183340 0.000571879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304532 RMS 0.000473226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092681 RMS 0.000336600 Search for a saddle point. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04935 0.00032 0.00070 0.00146 0.00216 Eigenvalues --- 0.00255 0.00276 0.00336 0.00359 0.00599 Eigenvalues --- 0.01136 0.01336 0.01779 0.02256 0.02849 Eigenvalues --- 0.03057 0.03192 0.03480 0.03577 0.03955 Eigenvalues --- 0.03975 0.04006 0.04027 0.04175 0.04405 Eigenvalues --- 0.04713 0.04719 0.04843 0.05672 0.06283 Eigenvalues --- 0.06604 0.06829 0.07056 0.07299 0.07377 Eigenvalues --- 0.07501 0.07972 0.08180 0.09871 0.10816 Eigenvalues --- 0.11071 0.11388 0.11714 0.12486 0.12649 Eigenvalues --- 0.13437 0.13577 0.13916 0.14660 0.16108 Eigenvalues --- 0.16185 0.18428 0.19523 0.22191 0.22703 Eigenvalues --- 0.26159 0.27251 0.27560 0.27758 0.28375 Eigenvalues --- 0.29300 0.30786 0.30844 0.32088 0.32223 Eigenvalues --- 0.32391 0.32835 0.33196 0.33293 0.33325 Eigenvalues --- 0.33430 0.33507 0.33690 0.33705 0.34474 Eigenvalues --- 0.35171 0.38183 0.42422 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72527 -0.45986 -0.37905 0.11308 0.10174 A35 D61 D63 A27 R26 1 0.08475 0.08334 0.07505 0.07228 -0.06134 RFO step: Lambda0=3.725168769D-06 Lambda=-5.40274721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10634586 RMS(Int)= 0.00328219 Iteration 2 RMS(Cart)= 0.00496663 RMS(Int)= 0.00022293 Iteration 3 RMS(Cart)= 0.00001386 RMS(Int)= 0.00022266 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 -0.00005 0.00000 -0.00069 -0.00069 2.89690 R2 2.89902 -0.00026 0.00000 0.00161 0.00161 2.90063 R3 2.07463 0.00026 0.00000 -0.00028 -0.00028 2.07435 R4 2.08107 0.00001 0.00000 0.00034 0.00034 2.08141 R5 2.89609 0.00001 0.00000 0.00018 0.00018 2.89628 R6 2.07833 -0.00001 0.00000 0.00018 0.00018 2.07851 R7 2.07854 0.00001 0.00000 0.00009 0.00009 2.07863 R8 2.07212 -0.00001 0.00000 0.00004 0.00004 2.07216 R9 2.07368 0.00001 0.00000 0.00004 0.00004 2.07371 R10 2.07354 -0.00000 0.00000 -0.00002 -0.00002 2.07353 R11 2.08255 -0.00004 0.00000 0.00027 0.00027 2.08282 R12 2.07747 0.00005 0.00000 -0.00082 -0.00082 2.07665 R13 2.89448 -0.00089 0.00000 -0.00487 -0.00487 2.88961 R14 2.74160 -0.00054 0.00000 -0.00459 -0.00452 2.73707 R15 2.07663 -0.00002 0.00000 -0.00037 -0.00037 2.07625 R16 2.35549 -0.00209 0.00000 -0.01256 -0.01262 2.34287 R17 2.86426 -0.00142 0.00000 -0.00780 -0.00810 2.85616 R18 2.05571 -0.00017 0.00000 -0.00025 -0.00025 2.05546 R19 4.42522 0.00023 0.00000 0.00671 0.00684 4.43206 R20 2.06372 -0.00001 0.00000 0.00066 0.00066 2.06438 R21 2.06727 -0.00014 0.00000 -0.00217 -0.00201 2.06526 R22 2.07299 0.00036 0.00000 -0.00067 -0.00062 2.07236 R23 6.09447 -0.00069 0.00000 -0.06451 -0.06453 6.02994 R24 4.35764 0.00001 0.00000 -0.02970 -0.02969 4.32796 R25 2.77078 -0.00050 0.00000 -0.01381 -0.01384 2.75694 R26 2.59279 -0.00009 0.00000 0.00271 0.00269 2.59547 R27 2.11513 0.00012 0.00000 -0.00025 -0.00025 2.11488 R28 2.11655 -0.00006 0.00000 -0.00164 -0.00164 2.11491 R29 2.11073 0.00050 0.00000 0.00180 0.00181 2.11254 A1 1.98375 0.00036 0.00000 0.00258 0.00258 1.98633 A2 1.92281 0.00012 0.00000 0.00620 0.00621 1.92902 A3 1.90391 -0.00015 0.00000 -0.00010 -0.00010 1.90382 A4 1.88484 -0.00040 0.00000 -0.00629 -0.00630 1.87854 A5 1.90672 -0.00004 0.00000 -0.00088 -0.00089 1.90583 A6 1.85753 0.00010 0.00000 -0.00186 -0.00187 1.85566 A7 1.97715 -0.00015 0.00000 -0.00097 -0.00097 1.97618 A8 1.90591 0.00005 0.00000 0.00029 0.00029 1.90620 A9 1.90919 0.00005 0.00000 0.00136 0.00136 1.91056 A10 1.90812 0.00005 0.00000 -0.00050 -0.00050 1.90763 A11 1.90940 0.00002 0.00000 -0.00009 -0.00009 1.90930 A12 1.84973 -0.00002 0.00000 -0.00004 -0.00004 1.84969 A13 1.94733 0.00002 0.00000 0.00055 0.00055 1.94788 A14 1.93966 -0.00001 0.00000 0.00009 0.00009 1.93975 A15 1.93863 -0.00000 0.00000 -0.00056 -0.00056 1.93808 A16 1.87942 -0.00000 0.00000 -0.00001 -0.00001 1.87942 A17 1.87994 0.00000 0.00000 0.00019 0.00019 1.88012 A18 1.87577 -0.00000 0.00000 -0.00028 -0.00028 1.87549 A19 1.91801 0.00058 0.00000 0.00282 0.00282 1.92083 A20 1.89373 0.00011 0.00000 0.00197 0.00196 1.89569 A21 1.96064 -0.00089 0.00000 -0.00503 -0.00503 1.95561 A22 1.85636 -0.00016 0.00000 -0.00155 -0.00155 1.85481 A23 1.91125 0.00012 0.00000 0.00216 0.00217 1.91342 A24 1.92090 0.00028 0.00000 -0.00018 -0.00018 1.92071 A25 2.06024 -0.00019 0.00000 0.01028 0.01033 2.07058 A26 1.92876 0.00027 0.00000 0.00502 0.00489 1.93365 A27 1.86864 -0.00054 0.00000 -0.00332 -0.00338 1.86527 A28 1.91915 -0.00000 0.00000 0.00155 0.00145 1.92060 A29 1.89645 0.00085 0.00000 -0.00875 -0.00888 1.88757 A30 1.76639 -0.00043 0.00000 -0.00827 -0.00808 1.75831 A31 2.11330 0.00064 0.00000 0.01436 0.01410 2.12740 A32 1.99385 -0.00010 0.00000 -0.00615 -0.00609 1.98776 A33 1.91597 -0.00074 0.00000 -0.00969 -0.00937 1.90661 A34 1.98271 -0.00047 0.00000 -0.01058 -0.01040 1.97231 A35 1.75987 0.00024 0.00000 0.00259 0.00243 1.76230 A36 1.60472 0.00032 0.00000 0.00903 0.00899 1.61371 A37 1.94139 0.00003 0.00000 0.00155 0.00152 1.94291 A38 1.95571 0.00004 0.00000 0.00165 0.00151 1.95722 A39 1.90265 -0.00035 0.00000 -0.00865 -0.00887 1.89378 A40 1.89738 -0.00002 0.00000 -0.00163 -0.00157 1.89581 A41 1.88849 0.00021 0.00000 0.00630 0.00637 1.89485 A42 1.87594 0.00008 0.00000 0.00099 0.00128 1.87722 A43 1.21128 0.00021 0.00000 0.03246 0.03227 1.24356 A44 2.38126 -0.00045 0.00000 0.03652 0.03575 2.41702 A45 2.90095 0.00018 0.00000 0.01126 0.01199 2.91295 A46 1.89501 -0.00032 0.00000 -0.00214 -0.00338 1.89163 A47 1.99930 -0.00028 0.00000 -0.00059 -0.00043 1.99887 A48 1.99160 0.00007 0.00000 -0.00336 -0.00311 1.98849 A49 1.98919 0.00033 0.00000 0.00586 0.00502 1.99421 A50 1.82399 -0.00002 0.00000 0.00048 0.00047 1.82446 A51 1.81844 0.00022 0.00000 0.00102 0.00121 1.81965 A52 1.82092 -0.00034 0.00000 -0.00370 -0.00339 1.81753 A53 2.66793 -0.00021 0.00000 -0.02509 -0.02617 2.64176 A54 0.74086 -0.00019 0.00000 0.00861 0.00845 0.74930 D1 3.13033 0.00008 0.00000 0.01562 0.01562 -3.13724 D2 -1.02183 0.00008 0.00000 0.01454 0.01453 -1.00730 D3 0.99527 0.00011 0.00000 0.01541 0.01540 1.01067 D4 -1.03495 -0.00011 0.00000 0.01384 0.01384 -1.02110 D5 1.09608 -0.00010 0.00000 0.01276 0.01276 1.10884 D6 3.11318 -0.00007 0.00000 0.01363 0.01363 3.12681 D7 0.99805 -0.00000 0.00000 0.01507 0.01507 1.01312 D8 3.12908 -0.00000 0.00000 0.01398 0.01398 -3.14013 D9 -1.13701 0.00003 0.00000 0.01485 0.01485 -1.12216 D10 -1.06988 0.00001 0.00000 -0.01034 -0.01034 -1.08022 D11 0.95319 0.00020 0.00000 -0.00954 -0.00954 0.94365 D12 3.08085 0.00005 0.00000 -0.01167 -0.01167 3.06917 D13 3.07434 -0.00008 0.00000 -0.01541 -0.01541 3.05893 D14 -1.18578 0.00010 0.00000 -0.01461 -0.01460 -1.20038 D15 0.94188 -0.00004 0.00000 -0.01674 -0.01674 0.92514 D16 1.06085 0.00004 0.00000 -0.00935 -0.00935 1.05149 D17 3.08391 0.00022 0.00000 -0.00854 -0.00855 3.07537 D18 -1.07162 0.00008 0.00000 -0.01068 -0.01068 -1.08230 D19 3.13508 0.00001 0.00000 0.00073 0.00073 3.13581 D20 -1.05021 0.00001 0.00000 0.00116 0.00116 -1.04905 D21 1.03723 -0.00000 0.00000 0.00050 0.00050 1.03773 D22 1.00529 0.00001 0.00000 0.00138 0.00138 1.00667 D23 3.10319 0.00001 0.00000 0.00180 0.00180 3.10499 D24 -1.09256 -0.00000 0.00000 0.00115 0.00115 -1.09141 D25 -1.01316 -0.00001 0.00000 0.00176 0.00176 -1.01140 D26 1.08474 -0.00001 0.00000 0.00218 0.00218 1.08692 D27 -3.11101 -0.00002 0.00000 0.00153 0.00153 -3.10948 D28 3.08252 0.00024 0.00000 0.12354 0.12364 -3.07702 D29 0.85289 0.00015 0.00000 0.10738 0.10738 0.96028 D30 -1.05622 0.00079 0.00000 0.11637 0.11625 -0.93997 D31 0.94623 0.00002 0.00000 0.12182 0.12192 1.06816 D32 -1.28340 -0.00007 0.00000 0.10566 0.10567 -1.17773 D33 3.09068 0.00057 0.00000 0.11465 0.11453 -3.07798 D34 -1.08854 -0.00002 0.00000 0.12253 0.12264 -0.96590 D35 2.96502 -0.00011 0.00000 0.10637 0.10638 3.07140 D36 1.05591 0.00053 0.00000 0.11536 0.11525 1.17116 D37 0.82115 -0.00026 0.00000 -0.00293 -0.00293 0.81822 D38 -2.99000 -0.00034 0.00000 -0.01105 -0.01106 -3.00106 D39 -1.21639 -0.00040 0.00000 -0.00831 -0.00813 -1.22452 D40 3.05533 -0.00005 0.00000 0.01476 0.01481 3.07014 D41 -0.75582 -0.00013 0.00000 0.00664 0.00668 -0.74914 D42 1.01779 -0.00019 0.00000 0.00938 0.00961 1.02740 D43 -1.30921 -0.00011 0.00000 0.00138 0.00159 -1.30763 D44 1.16282 -0.00019 0.00000 -0.00675 -0.00654 1.15628 D45 2.93643 -0.00025 0.00000 -0.00401 -0.00361 2.93282 D46 0.84220 0.00010 0.00000 0.12009 0.12016 0.96236 D47 3.08522 0.00006 0.00000 0.12486 0.12490 -3.07306 D48 -1.17802 0.00018 0.00000 0.11936 0.11947 -1.05855 D49 -3.00345 0.00001 0.00000 -0.05391 -0.05387 -3.05733 D50 -0.87552 0.00004 0.00000 -0.05373 -0.05374 -0.92926 D51 1.19873 -0.00005 0.00000 -0.05712 -0.05700 1.14173 D52 0.80380 -0.00004 0.00000 -0.04731 -0.04721 0.75659 D53 2.93173 -0.00000 0.00000 -0.04713 -0.04708 2.88465 D54 -1.27720 -0.00010 0.00000 -0.05052 -0.05034 -1.32754 D55 -0.88859 -0.00039 0.00000 -0.05600 -0.05578 -0.94437 D56 1.23934 -0.00036 0.00000 -0.05582 -0.05565 1.18369 D57 -2.96959 -0.00045 0.00000 -0.05922 -0.05890 -3.02849 D58 1.79291 0.00045 0.00000 0.02319 0.02340 1.81631 D59 -0.45611 -0.00005 0.00000 0.00970 0.01017 -0.44593 D60 -2.45414 0.00032 0.00000 0.01819 0.01848 -2.43566 D61 -0.80438 0.00009 0.00000 0.02057 0.02108 -0.78330 D62 1.34853 0.00015 0.00000 0.02249 0.02291 1.37143 D63 -2.89433 0.00044 0.00000 0.02960 0.03028 -2.86405 D64 -0.58690 -0.00022 0.00000 0.03664 0.03677 -0.55013 D65 -2.70053 -0.00018 0.00000 0.03610 0.03639 -2.66414 D66 1.53652 -0.00032 0.00000 0.03418 0.03421 1.57073 D67 0.69492 -0.00037 0.00000 -0.02845 -0.02824 0.66668 D68 0.34867 0.00023 0.00000 0.04316 0.04301 0.39169 D69 -2.41961 -0.00037 0.00000 -0.01863 -0.01816 -2.43778 D70 2.07755 0.00019 0.00000 -0.08089 -0.08100 1.99655 D71 -2.10411 0.00000 0.00000 -0.08336 -0.08316 -2.18728 D72 -0.01458 -0.00014 0.00000 -0.08638 -0.08624 -0.10082 D73 -0.13886 0.00016 0.00000 0.01237 0.01229 -0.12657 D74 -2.33019 0.00014 0.00000 0.00869 0.00877 -2.32142 D75 2.04456 0.00021 0.00000 0.00912 0.00904 2.05359 Item Value Threshold Converged? Maximum Force 0.002093 0.000015 NO RMS Force 0.000337 0.000010 NO Maximum Displacement 0.386446 0.000060 NO RMS Displacement 0.108124 0.000040 NO Predicted change in Energy=-3.308789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079841 0.095386 -0.003913 2 6 0 0.011114 0.031041 1.525005 3 6 0 1.451214 0.078412 2.047367 4 1 0 1.485021 0.036683 3.142589 5 1 0 2.039414 -0.764659 1.663369 6 1 0 1.954363 1.001306 1.732572 7 1 0 -0.559954 0.865878 1.957103 8 1 0 -0.477269 -0.887257 1.882963 9 6 0 -1.517044 0.054962 -0.541390 10 1 0 -1.999944 -0.894450 -0.258145 11 1 0 -2.096096 0.852146 -0.054757 12 6 0 -1.566774 0.223468 -2.060376 13 6 0 -2.859899 0.288606 -2.709562 14 6 0 -3.972909 1.166886 -2.185908 15 1 0 -4.894890 1.020252 -2.753216 16 1 0 -4.180478 0.982428 -1.128888 17 1 0 -3.665096 2.214809 -2.284617 18 1 0 -2.808892 0.269424 -3.795897 19 1 0 -0.933547 -0.524766 -2.556689 20 1 0 0.389741 1.013912 -0.379073 21 1 0 0.491412 -0.742301 -0.434162 22 1 0 -0.947712 1.263911 -2.327454 23 8 0 0.026485 2.340087 -2.473043 24 6 0 -0.626200 3.538816 -2.319878 25 1 0 -0.319182 4.122776 -1.415875 26 1 0 -0.481324 4.247030 -3.174258 27 1 0 -1.736435 3.448512 -2.225339 28 35 0 -3.877243 -1.822675 -2.619303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532972 0.000000 3 C 2.559720 1.532643 0.000000 4 H 3.514642 2.188381 1.096537 0.000000 5 H 2.830326 2.183183 1.097362 1.771325 0.000000 6 H 2.823837 2.181907 1.097264 1.771701 1.769366 7 H 2.160960 1.099899 2.161723 2.504968 3.082474 8 H 2.164217 1.099965 2.163005 2.508168 2.529218 9 C 1.534949 2.570180 3.938625 4.752308 4.263934 10 H 2.175133 2.842624 4.262902 4.957518 4.474983 11 H 2.154195 2.758658 4.195354 4.869538 4.761141 12 C 2.540949 3.921954 5.099299 6.034832 5.277051 13 C 3.884146 5.122559 6.423258 7.293110 6.650952 14 C 4.589684 5.561786 6.966097 7.710982 7.395663 15 H 5.621276 6.584116 8.012846 8.742493 8.412889 16 H 4.343690 5.051508 6.528537 7.158061 7.038187 17 H 4.748434 5.726830 7.036114 7.792464 7.550183 18 H 4.675163 6.026712 7.233859 8.162992 7.374211 19 H 2.762258 4.226290 5.219984 6.216628 5.167682 20 H 1.097699 2.175984 2.808824 3.815326 3.171168 21 H 1.101437 2.160343 2.784381 3.793049 2.607000 22 H 2.741805 4.157013 5.128286 6.111109 5.381885 23 O 3.338652 4.616961 5.251584 6.242461 5.549886 24 C 4.185621 5.243452 5.946670 6.823543 6.441402 25 H 4.274435 5.049770 5.611170 6.382077 6.239531 26 H 5.239125 6.332467 6.955390 7.841945 7.407685 27 H 4.350000 5.366389 6.306719 7.129727 6.865123 28 Br 4.993945 5.977530 7.333784 8.087675 7.380210 6 7 8 9 10 6 H 0.000000 7 H 2.527953 0.000000 8 H 3.082551 1.756649 0.000000 9 C 4.256423 2.795724 2.801142 0.000000 10 H 4.815952 3.174846 2.627343 1.102182 0.000000 11 H 4.429787 2.531305 3.066086 1.098916 1.761025 12 C 5.233536 4.191243 4.239181 1.529113 2.164582 13 C 6.589204 5.234573 5.305738 2.561019 2.854573 14 C 7.107353 5.376190 5.744103 3.157862 3.443540 15 H 8.187486 6.403328 6.681925 4.151362 4.274597 16 H 6.769386 4.758689 5.126473 2.880839 3.005927 17 H 7.013467 5.427127 6.095389 3.509687 4.067777 18 H 7.334045 6.205682 6.246905 3.508088 3.811127 19 H 5.391352 4.737908 4.477733 2.176690 2.560698 20 H 2.628164 2.526173 3.079440 2.140504 3.060566 21 H 3.142472 3.067533 2.515635 2.163567 2.502196 22 H 4.997481 4.320442 4.751468 2.230632 3.169820 23 O 4.816248 4.705677 5.444658 3.366833 4.412983 24 C 5.433288 5.043963 6.105422 4.011716 5.078560 25 H 4.982500 4.694927 6.000646 4.329747 5.416443 26 H 6.367440 6.145669 7.206692 5.057484 6.102847 27 H 5.939350 5.054398 6.104305 3.794733 4.774999 28 Br 7.805211 6.259090 5.718848 3.662483 3.156093 11 12 13 14 15 11 H 0.000000 12 C 2.167470 0.000000 13 C 2.819390 1.448397 0.000000 14 C 2.857148 2.587524 1.511417 0.000000 15 H 3.891425 3.491597 2.162961 1.092423 0.000000 16 H 2.348485 2.876655 2.173442 1.092887 1.774896 17 H 3.048096 2.901496 2.130535 1.096647 1.777342 18 H 3.852761 2.134713 1.087701 2.180008 2.449962 19 H 3.083353 1.098706 2.096610 3.498126 4.256518 20 H 2.512118 2.698062 4.064161 4.724487 5.793438 21 H 3.062908 2.795248 4.179892 5.161761 6.123468 22 H 2.579436 1.239794 2.180294 3.030061 3.977545 23 O 3.545057 2.681203 3.549046 4.177799 5.102980 24 C 3.809143 3.455945 3.962970 4.104201 4.975205 25 H 3.963217 4.144451 4.778046 4.762348 5.687815 26 H 4.885082 4.313698 4.641409 4.759758 5.483516 27 H 3.403220 3.233714 3.388458 3.195183 4.018824 28 Br 4.111453 3.136457 2.345345 3.022326 3.022544 16 17 18 19 20 16 H 0.000000 17 H 1.766377 0.000000 18 H 3.082622 2.607983 0.000000 19 H 3.853935 3.878228 2.383966 0.000000 20 H 4.631427 4.638422 4.739220 2.976681 0.000000 21 H 5.028309 5.426347 4.818387 2.565726 1.760016 22 H 3.459273 2.879274 2.570860 1.803362 2.376441 23 O 4.620447 3.698510 3.751927 3.022589 2.505077 24 C 4.537232 3.314986 4.199012 4.082063 3.342754 25 H 4.985354 3.948442 5.168315 4.824784 3.352994 26 H 5.340872 3.880437 4.650308 4.832798 4.361751 27 H 3.641033 2.290256 3.704513 4.067107 3.722446 28 Br 3.190908 4.056882 2.627284 3.217737 5.592138 21 22 23 24 25 21 H 0.000000 22 H 3.111353 0.000000 23 O 3.724824 1.458908 0.000000 24 C 4.809672 2.297525 1.373466 0.000000 25 H 5.028896 3.065801 2.101206 1.119147 0.000000 26 H 5.774753 3.135856 2.094279 1.119161 1.770209 27 H 5.072922 2.324865 2.097105 1.117906 1.765919 28 Br 5.002719 4.265482 5.708684 6.277302 7.032526 26 27 28 26 H 0.000000 27 H 1.764478 0.000000 28 Br 6.977217 5.702954 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 -2.177055 -0.864429 0.280409 2 6 0 -3.027916 -1.803044 -0.582748 3 6 0 -4.401721 -2.104724 0.026059 4 1 0 -4.989487 -2.772694 -0.614831 5 1 0 -4.302715 -2.586066 1.007237 6 1 0 -4.980568 -1.183472 0.168250 7 1 0 -3.161901 -1.356676 -1.579032 8 1 0 -2.484787 -2.745889 -0.743917 9 6 0 -0.800202 -0.548423 -0.319994 10 1 0 -0.209253 -1.473608 -0.418064 11 1 0 -0.942010 -0.164073 -1.339691 12 6 0 -0.027050 0.468307 0.520651 13 6 0 1.258808 0.931135 0.040846 14 6 0 1.465009 1.374464 -1.389302 15 1 0 2.514111 1.607351 -1.585607 16 1 0 1.135219 0.618599 -2.106454 17 1 0 0.868308 2.278000 -1.563100 18 1 0 1.802662 1.542028 0.757870 19 1 0 0.059756 0.128031 1.561724 20 1 0 -2.697097 0.089047 0.439729 21 1 0 -2.043049 -1.314195 1.276861 22 1 0 -0.764877 1.454762 0.660681 23 8 0 -1.847217 2.390673 0.945326 24 6 0 -1.917845 3.297231 -0.084029 25 1 0 -2.858923 3.242815 -0.687271 26 1 0 -1.857324 4.364820 0.246294 27 1 0 -1.100172 3.198534 -0.839929 28 35 0 2.815934 -0.815880 0.195580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8935435 0.3710318 0.2834196 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 784.0310932441 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.002207 -0.000883 -0.005592 Ang= 0.70 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= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1503 472. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1658 721. Error on total polarization charges = 0.01220 SCF Done: E(RB3LYP) = -2962.69495037 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261516 0.000166986 0.000375456 2 6 -0.000073116 -0.000152598 -0.000047691 3 6 -0.000027345 -0.000026447 -0.000003380 4 1 0.000007519 -0.000018880 0.000009542 5 1 0.000001484 -0.000020573 -0.000004731 6 1 0.000005562 -0.000005104 0.000000411 7 1 -0.000001280 -0.000001111 0.000008124 8 1 -0.000037111 -0.000016372 0.000084396 9 6 0.000323314 -0.000841349 0.000094489 10 1 -0.000321812 0.000213417 0.000018002 11 1 -0.000126244 0.000350865 0.000088557 12 6 -0.000463280 0.000704774 -0.000846170 13 6 0.000185728 -0.001125439 -0.000905714 14 6 0.000050820 -0.000554909 0.001311639 15 1 0.000271816 0.000252099 -0.000032662 16 1 -0.000167649 -0.000513434 0.000163058 17 1 -0.000384934 0.000683445 -0.000597465 18 1 -0.000027480 -0.000315174 -0.000207913 19 1 0.000071280 -0.000173581 0.000315948 20 1 0.000544024 -0.000484420 0.000128546 21 1 0.000039974 -0.000015842 -0.000040336 22 1 0.000215593 0.000597959 0.000792540 23 8 -0.000254143 0.001420483 -0.000584124 24 6 0.000442338 -0.000097366 -0.000084035 25 1 0.000037491 -0.000022037 -0.000078373 26 1 0.000045464 0.000037049 -0.000070816 27 1 0.000137854 -0.000236335 0.000001468 28 35 -0.000234352 0.000193893 0.000111231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420483 RMS 0.000394892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842459 RMS 0.000396983 Search for a saddle point. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04947 -0.00025 0.00039 0.00207 0.00223 Eigenvalues --- 0.00260 0.00275 0.00354 0.00418 0.00598 Eigenvalues --- 0.01136 0.01329 0.01710 0.02272 0.02834 Eigenvalues --- 0.03076 0.03207 0.03508 0.03580 0.03959 Eigenvalues --- 0.03975 0.04009 0.04016 0.04166 0.04488 Eigenvalues --- 0.04713 0.04719 0.04852 0.05672 0.06283 Eigenvalues --- 0.06602 0.06982 0.07056 0.07306 0.07411 Eigenvalues --- 0.07521 0.07968 0.08179 0.09874 0.10855 Eigenvalues --- 0.11100 0.11445 0.11724 0.12486 0.12684 Eigenvalues --- 0.13441 0.13577 0.13916 0.14689 0.16114 Eigenvalues --- 0.16231 0.18494 0.19535 0.22202 0.22705 Eigenvalues --- 0.26163 0.27252 0.27566 0.27758 0.28376 Eigenvalues --- 0.29306 0.30831 0.30930 0.32089 0.32223 Eigenvalues --- 0.32391 0.32836 0.33199 0.33294 0.33325 Eigenvalues --- 0.33433 0.33509 0.33694 0.33726 0.34474 Eigenvalues --- 0.35173 0.38156 0.42459 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72430 -0.45981 -0.38071 0.11380 0.10256 A35 D61 D63 A27 R23 1 0.08490 0.08216 0.07457 0.07029 -0.06192 RFO step: Lambda0=6.307981242D-07 Lambda=-5.10678460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05918145 RMS(Int)= 0.02390061 Iteration 2 RMS(Cart)= 0.01196447 RMS(Int)= 0.00084986 Iteration 3 RMS(Cart)= 0.00037508 RMS(Int)= 0.00081869 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00081869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89690 0.00006 0.00000 0.00042 0.00042 2.89732 R2 2.90063 0.00033 0.00000 0.00023 0.00023 2.90087 R3 2.07435 -0.00022 0.00000 0.00101 0.00101 2.07536 R4 2.08141 0.00005 0.00000 -0.00036 -0.00036 2.08105 R5 2.89628 -0.00002 0.00000 -0.00034 -0.00034 2.89594 R6 2.07851 0.00001 0.00000 -0.00019 -0.00019 2.07832 R7 2.07863 0.00006 0.00000 -0.00015 -0.00015 2.07848 R8 2.07216 0.00001 0.00000 -0.00005 -0.00005 2.07211 R9 2.07371 0.00002 0.00000 -0.00010 -0.00010 2.07361 R10 2.07353 -0.00000 0.00000 0.00001 0.00001 2.07353 R11 2.08282 -0.00004 0.00000 0.00038 0.00038 2.08320 R12 2.07665 0.00036 0.00000 0.00104 0.00104 2.07769 R13 2.88961 0.00083 0.00000 0.00448 0.00448 2.89409 R14 2.73707 0.00022 0.00000 0.00679 0.00793 2.74501 R15 2.07625 0.00002 0.00000 0.00015 0.00015 2.07641 R16 2.34287 0.00165 0.00000 0.01745 0.01898 2.36185 R17 2.85616 0.00047 0.00000 0.00941 0.01022 2.86639 R18 2.05546 0.00021 0.00000 0.00033 0.00033 2.05578 R19 4.43206 0.00001 0.00000 -0.03777 -0.03755 4.39451 R20 2.06438 -0.00025 0.00000 0.00006 0.00006 2.06444 R21 2.06526 0.00021 0.00000 0.00259 0.00290 2.06816 R22 2.07236 0.00067 0.00000 -0.00142 -0.00273 2.06963 R23 6.02994 -0.00011 0.00000 -0.00915 -0.00953 6.02041 R24 4.32796 0.00011 0.00000 -0.08829 -0.08999 4.23797 R25 2.75694 0.00107 0.00000 0.00014 0.00180 2.75873 R26 2.59547 -0.00062 0.00000 -0.00185 -0.00178 2.59369 R27 2.11488 -0.00007 0.00000 0.00139 0.00139 2.11627 R28 2.11491 0.00009 0.00000 -0.00018 -0.00018 2.11473 R29 2.11254 -0.00000 0.00000 -0.00293 -0.00447 2.10806 A1 1.98633 -0.00056 0.00000 -0.00242 -0.00242 1.98392 A2 1.92902 -0.00002 0.00000 -0.00398 -0.00398 1.92503 A3 1.90382 0.00017 0.00000 0.00070 0.00069 1.90450 A4 1.87854 0.00069 0.00000 0.01258 0.01259 1.89113 A5 1.90583 -0.00002 0.00000 -0.00164 -0.00164 1.90420 A6 1.85566 -0.00024 0.00000 -0.00543 -0.00543 1.85023 A7 1.97618 0.00001 0.00000 0.00201 0.00201 1.97819 A8 1.90620 -0.00002 0.00000 -0.00070 -0.00071 1.90549 A9 1.91056 0.00005 0.00000 -0.00201 -0.00201 1.90855 A10 1.90763 0.00003 0.00000 0.00043 0.00043 1.90806 A11 1.90930 -0.00006 0.00000 0.00025 0.00025 1.90955 A12 1.84969 -0.00002 0.00000 -0.00011 -0.00011 1.84957 A13 1.94788 0.00001 0.00000 -0.00094 -0.00094 1.94693 A14 1.93975 -0.00002 0.00000 0.00023 0.00023 1.93998 A15 1.93808 0.00002 0.00000 0.00044 0.00044 1.93851 A16 1.87942 -0.00000 0.00000 0.00006 0.00006 1.87948 A17 1.88012 -0.00000 0.00000 -0.00022 -0.00022 1.87990 A18 1.87549 0.00000 0.00000 0.00046 0.00046 1.87595 A19 1.92083 -0.00086 0.00000 -0.00650 -0.00650 1.91433 A20 1.89569 -0.00011 0.00000 0.00239 0.00238 1.89808 A21 1.95561 0.00184 0.00000 0.00196 0.00195 1.95757 A22 1.85481 0.00023 0.00000 -0.00096 -0.00096 1.85386 A23 1.91342 -0.00054 0.00000 0.00201 0.00201 1.91543 A24 1.92071 -0.00066 0.00000 0.00093 0.00092 1.92164 A25 2.07058 -0.00131 0.00000 -0.00593 -0.00676 2.06382 A26 1.93365 0.00011 0.00000 -0.00806 -0.00745 1.92620 A27 1.86527 0.00098 0.00000 0.00420 0.00374 1.86901 A28 1.92060 0.00027 0.00000 0.00449 0.00399 1.92459 A29 1.88757 0.00026 0.00000 -0.00257 -0.00033 1.88724 A30 1.75831 -0.00007 0.00000 0.01085 0.00973 1.76804 A31 2.12740 -0.00049 0.00000 -0.02164 -0.02043 2.10697 A32 1.98776 0.00031 0.00000 0.00431 0.00351 1.99127 A33 1.90661 0.00025 0.00000 0.01952 0.01905 1.92566 A34 1.97231 0.00024 0.00000 0.00500 0.00495 1.97726 A35 1.76230 -0.00014 0.00000 0.01089 0.01049 1.77279 A36 1.61371 -0.00012 0.00000 -0.01101 -0.01090 1.60281 A37 1.94291 0.00001 0.00000 -0.00022 -0.00029 1.94261 A38 1.95722 -0.00004 0.00000 0.00131 0.00113 1.95835 A39 1.89378 0.00001 0.00000 0.00248 0.00336 1.89714 A40 1.89581 -0.00001 0.00000 0.00105 0.00124 1.89704 A41 1.89485 -0.00040 0.00000 -0.00527 -0.00537 1.88948 A42 1.87722 0.00044 0.00000 0.00042 -0.00032 1.87689 A43 1.24356 0.00005 0.00000 0.00262 0.00271 1.24626 A44 2.41702 0.00026 0.00000 0.03296 0.03175 2.44877 A45 2.91295 0.00141 0.00000 0.02749 0.02170 2.93465 A46 1.89163 0.00071 0.00000 -0.02186 -0.01663 1.87500 A47 1.99887 -0.00007 0.00000 0.00664 0.00675 2.00562 A48 1.98849 0.00007 0.00000 -0.00122 -0.00157 1.98692 A49 1.99421 -0.00017 0.00000 -0.00708 -0.00661 1.98760 A50 1.82446 -0.00001 0.00000 -0.00110 -0.00109 1.82337 A51 1.81965 0.00012 0.00000 -0.00365 -0.00389 1.81575 A52 1.81753 0.00009 0.00000 0.00667 0.00664 1.82417 A53 2.64176 0.00022 0.00000 0.01202 0.01114 2.65290 A54 0.74930 0.00014 0.00000 0.00415 0.00439 0.75369 D1 -3.13724 -0.00032 0.00000 -0.01066 -0.01066 3.13528 D2 -1.00730 -0.00028 0.00000 -0.00926 -0.00925 -1.01655 D3 1.01067 -0.00028 0.00000 -0.01090 -0.01089 0.99978 D4 -1.02110 0.00017 0.00000 0.00104 0.00104 -1.02006 D5 1.10884 0.00021 0.00000 0.00245 0.00245 1.11129 D6 3.12681 0.00021 0.00000 0.00081 0.00081 3.12762 D7 1.01312 -0.00003 0.00000 -0.00741 -0.00740 1.00571 D8 -3.14013 0.00001 0.00000 -0.00600 -0.00600 3.13706 D9 -1.12216 0.00000 0.00000 -0.00764 -0.00764 -1.12979 D10 -1.08022 0.00016 0.00000 -0.02627 -0.02627 -1.10649 D11 0.94365 -0.00010 0.00000 -0.02965 -0.02965 0.91401 D12 3.06917 0.00019 0.00000 -0.02557 -0.02557 3.04360 D13 3.05893 0.00005 0.00000 -0.02877 -0.02878 3.03016 D14 -1.20038 -0.00021 0.00000 -0.03215 -0.03215 -1.23253 D15 0.92514 0.00008 0.00000 -0.02808 -0.02808 0.89706 D16 1.05149 -0.00002 0.00000 -0.02825 -0.02825 1.02325 D17 3.07537 -0.00029 0.00000 -0.03162 -0.03162 3.04374 D18 -1.08230 0.00001 0.00000 -0.02755 -0.02755 -1.10985 D19 3.13581 0.00000 0.00000 0.00088 0.00088 3.13669 D20 -1.04905 -0.00001 0.00000 0.00047 0.00047 -1.04858 D21 1.03773 -0.00001 0.00000 0.00150 0.00150 1.03923 D22 1.00667 -0.00001 0.00000 0.00010 0.00010 1.00677 D23 3.10499 -0.00002 0.00000 -0.00030 -0.00030 3.10469 D24 -1.09141 -0.00002 0.00000 0.00072 0.00072 -1.09069 D25 -1.01140 0.00003 0.00000 -0.00015 -0.00015 -1.01155 D26 1.08692 0.00001 0.00000 -0.00055 -0.00055 1.08638 D27 -3.10948 0.00002 0.00000 0.00048 0.00048 -3.10900 D28 -3.07702 -0.00104 0.00000 -0.06907 -0.06999 3.13618 D29 0.96028 -0.00034 0.00000 -0.06209 -0.06228 0.89800 D30 -0.93997 -0.00081 0.00000 -0.07317 -0.07207 -1.01204 D31 1.06816 -0.00082 0.00000 -0.06353 -0.06445 1.00371 D32 -1.17773 -0.00012 0.00000 -0.05655 -0.05673 -1.23447 D33 -3.07798 -0.00058 0.00000 -0.06763 -0.06653 3.13868 D34 -0.96590 -0.00040 0.00000 -0.06409 -0.06501 -1.03090 D35 3.07140 0.00031 0.00000 -0.05711 -0.05729 3.01411 D36 1.17116 -0.00016 0.00000 -0.06819 -0.06709 1.10407 D37 0.81822 0.00034 0.00000 0.02095 0.02024 0.83846 D38 -3.00106 0.00053 0.00000 0.00504 0.00517 -2.99589 D39 -1.22452 0.00066 0.00000 0.00422 0.00393 -1.22059 D40 3.07014 -0.00043 0.00000 0.00826 0.00725 3.07739 D41 -0.74914 -0.00023 0.00000 -0.00765 -0.00782 -0.75696 D42 1.02740 -0.00010 0.00000 -0.00847 -0.00906 1.01835 D43 -1.30763 -0.00025 0.00000 0.02174 0.02035 -1.28727 D44 1.15628 -0.00005 0.00000 0.00584 0.00529 1.16157 D45 2.93282 0.00008 0.00000 0.00501 0.00405 2.93687 D46 0.96236 0.00057 0.00000 0.36676 0.36684 1.32920 D47 -3.07306 -0.00024 0.00000 0.36054 0.36073 -2.71233 D48 -1.05855 0.00012 0.00000 0.36951 0.36952 -0.68904 D49 -3.05733 0.00005 0.00000 -0.04038 -0.04005 -3.09738 D50 -0.92926 0.00001 0.00000 -0.03824 -0.03785 -0.96712 D51 1.14173 0.00053 0.00000 -0.03533 -0.03539 1.10635 D52 0.75659 -0.00017 0.00000 -0.02448 -0.02469 0.73189 D53 2.88465 -0.00021 0.00000 -0.02234 -0.02250 2.86215 D54 -1.32754 0.00031 0.00000 -0.01943 -0.02003 -1.34757 D55 -0.94437 -0.00004 0.00000 -0.01839 -0.01857 -0.96294 D56 1.18369 -0.00008 0.00000 -0.01625 -0.01638 1.16732 D57 -3.02849 0.00044 0.00000 -0.01334 -0.01391 -3.04241 D58 1.81631 -0.00052 0.00000 -0.00427 -0.00305 1.81326 D59 -0.44593 0.00002 0.00000 0.00423 0.00428 -0.44165 D60 -2.43566 -0.00018 0.00000 0.00019 0.00038 -2.43527 D61 -0.78330 0.00000 0.00000 0.01656 0.01642 -0.76688 D62 1.37143 -0.00002 0.00000 0.01791 0.01769 1.38912 D63 -2.86405 -0.00026 0.00000 0.01247 0.01182 -2.85223 D64 -0.55013 -0.00008 0.00000 0.07843 0.07844 -0.47169 D65 -2.66414 0.00015 0.00000 0.08035 0.08000 -2.58414 D66 1.57073 0.00014 0.00000 0.08167 0.08155 1.65228 D67 0.66668 0.00002 0.00000 -0.00772 -0.00768 0.65900 D68 0.39169 -0.00030 0.00000 -0.06018 -0.05935 0.33234 D69 -2.43778 0.00016 0.00000 -0.32301 -0.32334 -2.76112 D70 1.99655 -0.00002 0.00000 -0.04565 -0.04530 1.95125 D71 -2.18728 -0.00004 0.00000 -0.04292 -0.04273 -2.23001 D72 -0.10082 0.00001 0.00000 -0.04035 -0.04011 -0.14093 D73 -0.12657 -0.00021 0.00000 -0.00562 -0.00503 -0.13161 D74 -2.32142 -0.00009 0.00000 -0.00684 -0.00654 -2.32796 D75 2.05359 -0.00015 0.00000 -0.00672 -0.00632 2.04727 Item Value Threshold Converged? Maximum Force 0.001842 0.000015 NO RMS Force 0.000397 0.000010 NO Maximum Displacement 0.221073 0.000060 NO RMS Displacement 0.064313 0.000040 NO Predicted change in Energy=-4.173541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064584 0.064238 0.015801 2 6 0 0.013516 0.027692 1.546569 3 6 0 1.449605 0.002376 2.080848 4 1 0 1.471261 -0.018484 3.176949 5 1 0 1.990877 -0.881247 1.719844 6 1 0 2.008207 0.887988 1.752747 7 1 0 -0.511770 0.902860 1.956101 8 1 0 -0.530357 -0.853067 1.918337 9 6 0 -1.500077 0.080892 -0.527823 10 1 0 -2.014393 -0.852783 -0.246800 11 1 0 -2.053655 0.895480 -0.039132 12 6 0 -1.539816 0.255907 -2.048758 13 6 0 -2.835928 0.283026 -2.704038 14 6 0 -3.955940 1.155641 -2.170296 15 1 0 -4.872150 1.024584 -2.750680 16 1 0 -4.174910 0.949861 -1.117933 17 1 0 -3.649695 2.204519 -2.244690 18 1 0 -2.784640 0.265801 -3.790566 19 1 0 -0.882507 -0.477911 -2.535367 20 1 0 0.462147 0.946634 -0.371557 21 1 0 0.465633 -0.809924 -0.393403 22 1 0 -0.949025 1.325654 -2.310860 23 8 0 -0.009617 2.414112 -2.563765 24 6 0 -0.693651 3.593161 -2.403255 25 1 0 -0.382090 4.202397 -1.516747 26 1 0 -0.598311 4.293194 -3.271112 27 1 0 -1.793334 3.462594 -2.268798 28 35 0 -3.816763 -1.824575 -2.642390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533195 0.000000 3 C 2.561448 1.532465 0.000000 4 H 3.515469 2.187531 1.096513 0.000000 5 H 2.832424 2.183152 1.097310 1.771303 0.000000 6 H 2.827014 2.182066 1.097267 1.771540 1.769626 7 H 2.160562 1.099800 2.161810 2.504347 3.082547 8 H 2.162878 1.099885 2.162971 2.507410 2.529192 9 C 1.535072 2.568443 3.938522 4.750165 4.261981 10 H 2.170631 2.846721 4.260108 4.956601 4.462139 11 H 2.156475 2.746033 4.191036 4.858348 4.754892 12 C 2.544690 3.923174 5.104367 6.037374 5.287842 13 C 3.889182 5.123688 6.429595 7.295806 6.650136 14 C 4.594869 5.553731 6.972959 7.708833 7.392343 15 H 5.629242 6.582543 8.022042 8.744348 8.409454 16 H 4.354820 5.049047 6.539503 7.159814 7.030139 17 H 4.748014 5.703625 7.040069 7.782037 7.553512 18 H 4.682709 6.030869 7.243737 8.169442 7.381457 19 H 2.733382 4.209595 5.194118 6.195308 5.150324 20 H 1.098232 2.173691 2.807310 3.813353 3.170509 21 H 1.101244 2.160903 2.783873 3.792766 2.607157 22 H 2.790476 4.182218 5.176060 6.146588 5.455274 23 O 3.489855 4.752934 5.433069 6.408301 5.762871 24 C 4.324448 5.367845 6.131432 6.990672 6.650335 25 H 4.424236 5.193127 5.825631 6.578870 6.476877 26 H 5.382632 6.463659 7.158809 8.028149 7.641229 27 H 4.444861 5.442452 6.434997 7.240970 7.007030 28 Br 4.971161 5.970704 7.306255 8.067829 7.324455 6 7 8 9 10 6 H 0.000000 7 H 2.528212 0.000000 8 H 3.082694 1.756432 0.000000 9 C 4.261510 2.796831 2.792193 0.000000 10 H 4.817653 3.192637 2.624916 1.102381 0.000000 11 H 4.439551 2.521591 3.034723 1.099464 1.760992 12 C 5.238266 4.185011 4.241070 1.531486 2.168287 13 C 6.610186 5.244311 5.288924 2.561496 2.828957 14 C 7.143735 5.380832 5.699688 3.143892 3.391638 15 H 8.224282 6.417283 6.646537 4.147592 4.238006 16 H 6.817299 4.782310 5.074668 2.873685 2.945544 17 H 7.051568 5.402549 6.034062 3.475382 4.001609 18 H 7.354374 6.212565 6.239009 3.511379 3.795101 19 H 5.348815 4.713519 4.483328 2.173450 2.580549 20 H 2.628005 2.523573 3.076948 2.150407 3.063775 21 H 3.141401 3.067428 2.517539 2.162323 2.484725 22 H 5.044767 4.310093 4.775796 2.243282 3.184485 23 O 5.003294 4.792205 5.570896 3.436633 4.478846 24 C 5.647154 5.125893 6.202561 4.062462 5.114790 25 H 5.233394 4.792122 6.113878 4.383454 5.461870 26 H 6.605189 6.231020 7.308831 5.107083 6.134560 27 H 6.103534 5.103373 6.144277 3.814826 4.770726 28 Br 7.784954 6.285540 5.704781 3.670045 3.151471 11 12 13 14 15 11 H 0.000000 12 C 2.170640 0.000000 13 C 2.844077 1.452595 0.000000 14 C 2.868489 2.581074 1.516827 0.000000 15 H 3.913192 3.491132 2.167552 1.092457 0.000000 16 H 2.380439 2.879535 2.180200 1.094423 1.776961 17 H 3.020830 2.878726 2.136669 1.095201 1.772757 18 H 3.873511 2.140930 1.087874 2.188385 2.452511 19 H 3.080418 1.098787 2.103171 3.499679 4.268618 20 H 2.538185 2.701474 4.093671 4.774791 5.841320 21 H 3.062797 2.810342 4.175390 5.154716 6.116707 22 H 2.562422 1.249837 2.191362 3.014996 3.959166 23 O 3.585820 2.695291 3.542490 4.160772 5.060627 24 C 3.836165 3.461059 3.954341 4.079007 4.917128 25 H 3.989132 4.147065 4.774144 4.741545 5.637528 26 H 4.910008 4.322068 4.627089 4.725432 5.405586 27 H 3.410168 3.224210 3.374328 3.163637 3.956667 28 Br 4.157428 3.140906 2.325472 3.020585 3.040276 16 17 18 19 20 16 H 0.000000 17 H 1.766239 0.000000 18 H 3.089297 2.626153 0.000000 19 H 3.858441 3.864874 2.397237 0.000000 20 H 4.696742 4.690218 4.763904 2.918817 0.000000 21 H 5.015618 5.426791 4.823088 2.552592 1.756698 22 H 3.459860 2.840845 2.585015 1.818701 2.428160 23 O 4.645872 3.660041 3.717665 3.021016 2.679894 24 C 4.556122 3.269811 4.167517 4.077590 3.530972 25 H 5.012337 3.898546 5.141915 4.815940 3.553053 26 H 5.348469 3.837584 4.611916 4.835858 4.553180 27 H 3.648318 2.242635 3.676677 4.053177 3.875148 28 Br 3.185865 4.052121 2.598703 3.230297 5.580802 21 22 23 24 25 21 H 0.000000 22 H 3.199781 0.000000 23 O 3.915450 1.459859 0.000000 24 C 4.977007 2.283711 1.372523 0.000000 25 H 5.206140 3.037709 2.105456 1.119881 0.000000 26 H 5.954410 3.138690 2.092330 1.119068 1.769969 27 H 5.184057 2.298072 2.089967 1.115540 1.761959 28 Br 4.942305 4.272913 5.697983 6.258025 7.027691 26 27 28 26 H 0.000000 27 H 1.767091 0.000000 28 Br 6.941241 5.673447 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 -2.188199 -0.879317 0.290077 2 6 0 -3.063223 -1.779198 -0.590397 3 6 0 -4.410748 -2.129725 0.049723 4 1 0 -5.013914 -2.769076 -0.605841 5 1 0 -4.271596 -2.662485 0.998877 6 1 0 -4.993882 -1.224806 0.262020 7 1 0 -3.237304 -1.281224 -1.555424 8 1 0 -2.516645 -2.705166 -0.821876 9 6 0 -0.832656 -0.530631 -0.340293 10 1 0 -0.238084 -1.449238 -0.474044 11 1 0 -1.005018 -0.126915 -1.348324 12 6 0 -0.045605 0.476965 0.502766 13 6 0 1.262894 0.895023 0.030441 14 6 0 1.464355 1.331455 -1.408206 15 1 0 2.511669 1.569756 -1.607723 16 1 0 1.136051 0.569123 -2.121528 17 1 0 0.867182 2.231554 -1.588957 18 1 0 1.821537 1.496235 0.744536 19 1 0 0.016963 0.136646 1.545647 20 1 0 -2.714211 0.057159 0.519069 21 1 0 -2.018355 -1.376741 1.257786 22 1 0 -0.760474 1.495455 0.619955 23 8 0 -1.746740 2.517672 0.956913 24 6 0 -1.786390 3.410041 -0.085165 25 1 0 -2.737478 3.402990 -0.676364 26 1 0 -1.659587 4.476934 0.227842 27 1 0 -0.991098 3.246645 -0.850175 28 35 0 2.782160 -0.857026 0.203587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8543705 0.3765765 0.2829942 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 782.8455203649 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 0.001698 -0.000993 0.008409 Ang= 0.99 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= 14009763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1517 334. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2082 518. Error on total polarization charges = 0.01224 SCF Done: E(RB3LYP) = -2962.69485698 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153801 -0.000099137 -0.000154362 2 6 -0.000009266 -0.000046535 -0.000039646 3 6 -0.000001255 -0.000013806 -0.000010617 4 1 0.000020452 -0.000016334 -0.000007167 5 1 0.000008953 -0.000018176 -0.000012987 6 1 0.000003987 -0.000018756 -0.000023131 7 1 0.000022873 0.000000520 -0.000002205 8 1 -0.000000855 -0.000020143 0.000025254 9 6 -0.000086789 -0.000349140 -0.000316509 10 1 -0.000280991 0.000221406 -0.000069185 11 1 0.000105022 0.000174049 -0.000082261 12 6 -0.000049698 0.001933772 0.000520006 13 6 -0.000127097 0.001447904 0.000771675 14 6 -0.000053917 -0.002610041 0.000198848 15 1 -0.000083939 -0.000291695 0.000221844 16 1 0.000192870 -0.000653831 -0.000863089 17 1 0.000341730 0.001119389 -0.000551006 18 1 0.000293036 0.000906982 0.000210641 19 1 -0.000040431 0.000196958 -0.000279972 20 1 -0.000579378 0.000498805 -0.000193601 21 1 -0.000002895 -0.000107217 0.000053192 22 1 -0.000039801 -0.003354363 -0.001475960 23 8 -0.000144586 0.000218524 0.001216747 24 6 0.001168502 -0.000183671 0.000321294 25 1 0.000584323 -0.000000514 -0.000012630 26 1 -0.000299822 0.000113980 0.000001575 27 1 -0.001200186 0.000572015 -0.000360344 28 35 0.000105355 0.000379054 0.000913597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354363 RMS 0.000677864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559238 RMS 0.000425167 Search for a saddle point. Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04960 0.00035 0.00051 0.00184 0.00222 Eigenvalues --- 0.00268 0.00272 0.00318 0.00419 0.00617 Eigenvalues --- 0.01117 0.01220 0.01697 0.02237 0.02795 Eigenvalues --- 0.03086 0.03209 0.03489 0.03584 0.03957 Eigenvalues --- 0.03974 0.04004 0.04012 0.04154 0.04410 Eigenvalues --- 0.04713 0.04719 0.04868 0.05560 0.06306 Eigenvalues --- 0.06605 0.07056 0.07155 0.07319 0.07469 Eigenvalues --- 0.07867 0.08075 0.08226 0.09881 0.10865 Eigenvalues --- 0.11106 0.11489 0.11735 0.12486 0.12695 Eigenvalues --- 0.13441 0.13573 0.13904 0.14644 0.16115 Eigenvalues --- 0.16245 0.18478 0.19519 0.22309 0.22722 Eigenvalues --- 0.26184 0.27253 0.27579 0.27757 0.28376 Eigenvalues --- 0.29306 0.30835 0.30960 0.32089 0.32223 Eigenvalues --- 0.32391 0.32837 0.33199 0.33294 0.33325 Eigenvalues --- 0.33436 0.33509 0.33694 0.33740 0.34474 Eigenvalues --- 0.35173 0.38201 0.42505 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72371 -0.46083 -0.38175 0.11483 0.10125 A35 D61 D63 A27 R26 1 0.08635 0.08207 0.07593 0.06896 -0.06121 RFO step: Lambda0=1.412171642D-05 Lambda=-4.53832269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02800337 RMS(Int)= 0.00090806 Iteration 2 RMS(Cart)= 0.00139294 RMS(Int)= 0.00029210 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00029207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89732 -0.00005 0.00000 -0.00019 -0.00019 2.89713 R2 2.90087 -0.00049 0.00000 -0.00148 -0.00148 2.89938 R3 2.07536 0.00019 0.00000 -0.00019 -0.00019 2.07517 R4 2.08105 0.00006 0.00000 0.00016 0.00016 2.08121 R5 2.89594 0.00001 0.00000 0.00016 0.00016 2.89609 R6 2.07832 -0.00001 0.00000 0.00001 0.00001 2.07833 R7 2.07848 0.00002 0.00000 0.00004 0.00004 2.07852 R8 2.07211 -0.00000 0.00000 -0.00002 -0.00002 2.07209 R9 2.07361 0.00002 0.00000 0.00008 0.00008 2.07370 R10 2.07353 -0.00000 0.00000 -0.00002 -0.00002 2.07351 R11 2.08320 -0.00007 0.00000 -0.00072 -0.00072 2.08248 R12 2.07769 0.00004 0.00000 0.00009 0.00009 2.07778 R13 2.89409 -0.00085 0.00000 -0.00224 -0.00224 2.89185 R14 2.74501 -0.00130 0.00000 -0.00789 -0.00769 2.73732 R15 2.07641 -0.00003 0.00000 -0.00006 -0.00006 2.07635 R16 2.36185 -0.00256 0.00000 -0.01797 -0.01778 2.34407 R17 2.86639 -0.00134 0.00000 -0.01001 -0.01019 2.85620 R18 2.05578 -0.00021 0.00000 -0.00011 -0.00011 2.05567 R19 4.39451 0.00034 0.00000 0.04131 0.04126 4.43576 R20 2.06444 -0.00001 0.00000 -0.00041 -0.00041 2.06403 R21 2.06816 -0.00031 0.00000 -0.00287 -0.00289 2.06527 R22 2.06963 0.00159 0.00000 0.00600 0.00581 2.07544 R23 6.02041 -0.00099 0.00000 0.00888 0.00900 6.02941 R24 4.23797 0.00042 0.00000 0.05115 0.05092 4.28889 R25 2.75873 -0.00001 0.00000 0.00111 0.00131 2.76004 R26 2.59369 0.00013 0.00000 -0.00077 -0.00069 2.59301 R27 2.11627 0.00015 0.00000 -0.00025 -0.00025 2.11602 R28 2.11473 0.00005 0.00000 0.00061 0.00061 2.11534 R29 2.10806 0.00138 0.00000 0.00706 0.00690 2.11497 A1 1.98392 0.00053 0.00000 0.00148 0.00148 1.98540 A2 1.92503 0.00015 0.00000 0.00046 0.00046 1.92549 A3 1.90450 -0.00027 0.00000 -0.00089 -0.00089 1.90362 A4 1.89113 -0.00067 0.00000 -0.00540 -0.00540 1.88573 A5 1.90420 -0.00002 0.00000 0.00091 0.00091 1.90511 A6 1.85023 0.00026 0.00000 0.00360 0.00360 1.85383 A7 1.97819 -0.00016 0.00000 -0.00140 -0.00140 1.97679 A8 1.90549 0.00004 0.00000 0.00094 0.00094 1.90643 A9 1.90855 0.00007 0.00000 0.00024 0.00024 1.90880 A10 1.90806 0.00006 0.00000 0.00038 0.00038 1.90844 A11 1.90955 0.00001 0.00000 -0.00029 -0.00030 1.90926 A12 1.84957 -0.00002 0.00000 0.00025 0.00025 1.84982 A13 1.94693 0.00003 0.00000 0.00051 0.00051 1.94744 A14 1.93998 -0.00001 0.00000 -0.00054 -0.00054 1.93944 A15 1.93851 -0.00001 0.00000 0.00012 0.00012 1.93864 A16 1.87948 -0.00001 0.00000 -0.00008 -0.00008 1.87940 A17 1.87990 0.00000 0.00000 0.00020 0.00020 1.88010 A18 1.87595 -0.00000 0.00000 -0.00022 -0.00022 1.87573 A19 1.91433 0.00067 0.00000 0.00472 0.00472 1.91905 A20 1.89808 0.00013 0.00000 -0.00169 -0.00169 1.89639 A21 1.95757 -0.00104 0.00000 0.00051 0.00051 1.95808 A22 1.85386 -0.00017 0.00000 0.00094 0.00094 1.85479 A23 1.91543 0.00017 0.00000 -0.00297 -0.00298 1.91245 A24 1.92164 0.00029 0.00000 -0.00144 -0.00145 1.92019 A25 2.06382 -0.00054 0.00000 -0.00276 -0.00325 2.06056 A26 1.92620 0.00045 0.00000 0.00503 0.00524 1.93144 A27 1.86901 -0.00012 0.00000 0.00215 0.00133 1.87034 A28 1.92459 -0.00005 0.00000 -0.00290 -0.00291 1.92168 A29 1.88724 0.00072 0.00000 0.00317 0.00436 1.89161 A30 1.76804 -0.00043 0.00000 -0.00492 -0.00491 1.76313 A31 2.10697 0.00087 0.00000 0.01339 0.01311 2.12008 A32 1.99127 -0.00036 0.00000 0.00039 0.00065 1.99192 A33 1.92566 -0.00095 0.00000 -0.01881 -0.01887 1.90679 A34 1.97726 -0.00031 0.00000 -0.00120 -0.00132 1.97594 A35 1.77279 0.00001 0.00000 -0.01060 -0.01050 1.76229 A36 1.60281 0.00060 0.00000 0.01140 0.01142 1.61423 A37 1.94261 -0.00006 0.00000 0.00056 0.00089 1.94350 A38 1.95835 0.00017 0.00000 -0.00224 -0.00248 1.95587 A39 1.89714 -0.00029 0.00000 -0.00481 -0.00534 1.89180 A40 1.89704 -0.00004 0.00000 -0.00069 -0.00075 1.89630 A41 1.88948 0.00032 0.00000 0.00118 0.00096 1.89044 A42 1.87689 -0.00008 0.00000 0.00634 0.00706 1.88395 A43 1.24626 0.00018 0.00000 -0.00086 -0.00090 1.24536 A44 2.44877 -0.00056 0.00000 -0.02816 -0.02817 2.42060 A45 2.93465 0.00028 0.00000 0.01007 0.00848 2.94313 A46 1.87500 0.00051 0.00000 0.01176 0.01208 1.88708 A47 2.00562 -0.00037 0.00000 -0.00490 -0.00504 2.00058 A48 1.98692 0.00015 0.00000 0.00111 0.00128 1.98820 A49 1.98760 0.00007 0.00000 0.00632 0.00624 1.99385 A50 1.82337 -0.00004 0.00000 -0.00014 -0.00014 1.82322 A51 1.81575 0.00053 0.00000 0.00428 0.00466 1.82042 A52 1.82417 -0.00033 0.00000 -0.00709 -0.00743 1.81674 A53 2.65290 -0.00072 0.00000 -0.00037 -0.00100 2.65190 A54 0.75369 -0.00012 0.00000 -0.00459 -0.00471 0.74899 D1 3.13528 0.00014 0.00000 -0.00332 -0.00332 3.13196 D2 -1.01655 0.00014 0.00000 -0.00310 -0.00310 -1.01966 D3 0.99978 0.00018 0.00000 -0.00215 -0.00215 0.99762 D4 -1.02006 -0.00024 0.00000 -0.00895 -0.00895 -1.02902 D5 1.11129 -0.00024 0.00000 -0.00874 -0.00874 1.10255 D6 3.12762 -0.00020 0.00000 -0.00779 -0.00779 3.11982 D7 1.00571 -0.00000 0.00000 -0.00486 -0.00486 1.00086 D8 3.13706 -0.00000 0.00000 -0.00464 -0.00464 3.13242 D9 -1.12979 0.00004 0.00000 -0.00369 -0.00369 -1.13348 D10 -1.10649 0.00000 0.00000 0.04099 0.04099 -1.06550 D11 0.91401 0.00023 0.00000 0.04376 0.04376 0.95777 D12 3.04360 0.00001 0.00000 0.04110 0.04110 3.08470 D13 3.03016 -0.00006 0.00000 0.04337 0.04337 3.07353 D14 -1.23253 0.00017 0.00000 0.04614 0.04614 -1.18639 D15 0.89706 -0.00005 0.00000 0.04349 0.04348 0.94055 D16 1.02325 0.00000 0.00000 0.04153 0.04153 1.06478 D17 3.04374 0.00023 0.00000 0.04430 0.04430 3.08805 D18 -1.10985 0.00001 0.00000 0.04164 0.04164 -1.06820 D19 3.13669 0.00000 0.00000 -0.00054 -0.00054 3.13615 D20 -1.04858 0.00000 0.00000 -0.00066 -0.00066 -1.04924 D21 1.03923 -0.00002 0.00000 -0.00122 -0.00122 1.03802 D22 1.00677 0.00001 0.00000 -0.00106 -0.00106 1.00571 D23 3.10469 0.00001 0.00000 -0.00118 -0.00118 3.10351 D24 -1.09069 -0.00001 0.00000 -0.00174 -0.00174 -1.09243 D25 -1.01155 -0.00000 0.00000 -0.00140 -0.00140 -1.01295 D26 1.08638 -0.00000 0.00000 -0.00153 -0.00153 1.08485 D27 -3.10900 -0.00002 0.00000 -0.00208 -0.00208 -3.11108 D28 3.13618 0.00006 0.00000 -0.01308 -0.01335 3.12283 D29 0.89800 0.00017 0.00000 -0.01132 -0.01134 0.88666 D30 -1.01204 0.00053 0.00000 -0.00899 -0.00871 -1.02074 D31 1.00371 -0.00021 0.00000 -0.01734 -0.01761 0.98610 D32 -1.23447 -0.00010 0.00000 -0.01559 -0.01560 -1.25007 D33 3.13868 0.00026 0.00000 -0.01326 -0.01297 3.12571 D34 -1.03090 -0.00028 0.00000 -0.01589 -0.01616 -1.04706 D35 3.01411 -0.00016 0.00000 -0.01413 -0.01415 2.99996 D36 1.10407 0.00020 0.00000 -0.01180 -0.01152 1.09255 D37 0.83846 -0.00031 0.00000 -0.02336 -0.02339 0.81507 D38 -2.99589 -0.00017 0.00000 -0.00601 -0.00589 -3.00178 D39 -1.22059 -0.00013 0.00000 -0.00226 -0.00207 -1.22265 D40 3.07739 -0.00019 0.00000 -0.02139 -0.02156 3.05583 D41 -0.75696 -0.00006 0.00000 -0.00404 -0.00406 -0.76101 D42 1.01835 -0.00002 0.00000 -0.00030 -0.00023 1.01811 D43 -1.28727 -0.00036 0.00000 -0.02692 -0.02648 -1.31375 D44 1.16157 -0.00022 0.00000 -0.00957 -0.00898 1.15259 D45 2.93687 -0.00018 0.00000 -0.00583 -0.00516 2.93171 D46 1.32920 0.00000 0.00000 -0.19442 -0.19436 1.13484 D47 -2.71233 -0.00028 0.00000 -0.19434 -0.19465 -2.90698 D48 -0.68904 -0.00026 0.00000 -0.19865 -0.19852 -0.88756 D49 -3.09738 0.00038 0.00000 0.04264 0.04302 -3.05435 D50 -0.96712 0.00040 0.00000 0.04055 0.04092 -0.92619 D51 1.10635 0.00020 0.00000 0.04391 0.04469 1.15104 D52 0.73189 0.00027 0.00000 0.02491 0.02502 0.75691 D53 2.86215 0.00028 0.00000 0.02282 0.02292 2.88507 D54 -1.34757 0.00009 0.00000 0.02618 0.02669 -1.32088 D55 -0.96294 -0.00033 0.00000 0.01733 0.01741 -0.94553 D56 1.16732 -0.00031 0.00000 0.01523 0.01531 1.18263 D57 -3.04241 -0.00050 0.00000 0.01860 0.01908 -3.02333 D58 1.81326 0.00054 0.00000 -0.00578 -0.00582 1.80744 D59 -0.44165 0.00003 0.00000 -0.00447 -0.00454 -0.44620 D60 -2.43527 0.00020 0.00000 -0.00461 -0.00450 -2.43977 D61 -0.76688 -0.00004 0.00000 -0.01628 -0.01630 -0.78319 D62 1.38912 -0.00004 0.00000 -0.01757 -0.01738 1.37174 D63 -2.85223 0.00027 0.00000 -0.01312 -0.01281 -2.86504 D64 -0.47169 -0.00024 0.00000 -0.05139 -0.05073 -0.52242 D65 -2.58414 -0.00019 0.00000 -0.04994 -0.04924 -2.63338 D66 1.65228 -0.00026 0.00000 -0.05313 -0.05266 1.59962 D67 0.65900 -0.00034 0.00000 0.00759 0.00764 0.66664 D68 0.33234 0.00014 0.00000 0.00208 0.00189 0.33423 D69 -2.76112 -0.00012 0.00000 0.17130 0.17160 -2.58952 D70 1.95125 0.00048 0.00000 0.01417 0.01365 1.96490 D71 -2.23001 0.00026 0.00000 0.01102 0.01053 -2.21948 D72 -0.14093 -0.00000 0.00000 0.00723 0.00635 -0.13458 D73 -0.13161 0.00018 0.00000 0.03840 0.03808 -0.09353 D74 -2.32796 0.00022 0.00000 0.03751 0.03707 -2.29089 D75 2.04727 0.00018 0.00000 0.03864 0.03821 2.08548 Item Value Threshold Converged? Maximum Force 0.002559 0.000015 NO RMS Force 0.000425 0.000010 NO Maximum Displacement 0.110629 0.000060 NO RMS Displacement 0.029005 0.000040 NO Predicted change in Energy=-2.638516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064802 0.085599 0.020352 2 6 0 0.012919 0.014799 1.549836 3 6 0 1.449603 -0.030689 2.081409 4 1 0 1.473123 -0.075360 3.176748 5 1 0 1.984551 -0.909813 1.700414 6 1 0 2.013422 0.858043 1.771196 7 1 0 -0.507214 0.883340 1.979564 8 1 0 -0.535108 -0.871352 1.902254 9 6 0 -1.498607 0.118126 -0.524790 10 1 0 -2.033196 -0.799949 -0.231949 11 1 0 -2.036177 0.952072 -0.050997 12 6 0 -1.534806 0.269038 -2.047201 13 6 0 -2.828076 0.290228 -2.699300 14 6 0 -3.961395 1.142856 -2.176756 15 1 0 -4.882223 0.967518 -2.737396 16 1 0 -4.157328 0.960719 -1.117108 17 1 0 -3.682556 2.198807 -2.292646 18 1 0 -2.778871 0.261340 -3.785616 19 1 0 -0.882486 -0.474186 -2.526118 20 1 0 0.459191 0.977894 -0.347257 21 1 0 0.464852 -0.780139 -0.407302 22 1 0 -0.939391 1.321165 -2.324990 23 8 0 -0.006542 2.423081 -2.545865 24 6 0 -0.698167 3.600789 -2.413649 25 1 0 -0.405941 4.216252 -1.525025 26 1 0 -0.583201 4.294771 -3.284398 27 1 0 -1.805381 3.474309 -2.310333 28 35 0 -3.788160 -1.848638 -2.583848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533093 0.000000 3 C 2.560254 1.532547 0.000000 4 H 3.514820 2.187960 1.096502 0.000000 5 H 2.830778 2.182868 1.097353 1.771279 0.000000 6 H 2.825091 2.182217 1.097255 1.771649 1.769507 7 H 2.161165 1.099804 2.162165 2.504813 3.082567 8 H 2.162984 1.099907 2.162843 2.508173 2.528023 9 C 1.534287 2.568942 3.937812 4.750790 4.259176 10 H 2.173115 2.832871 4.251268 4.943533 4.459640 11 H 2.154574 2.764045 4.202814 4.877412 4.764485 12 C 2.543490 3.924126 5.103132 6.037872 5.274484 13 C 3.882533 5.118815 6.423138 7.291221 6.630156 14 C 4.596577 5.563738 6.984847 7.725157 7.389193 15 H 5.620542 6.576507 8.019309 8.743861 8.388749 16 H 4.336868 5.039674 6.530780 7.156301 7.011419 17 H 4.785787 5.761172 7.102258 7.852843 7.597642 18 H 4.677868 6.026767 7.237904 8.165007 7.359234 19 H 2.732485 4.201696 5.183110 6.183093 5.125743 20 H 1.098132 2.173861 2.810085 3.815235 3.175393 21 H 1.101328 2.160221 2.779405 3.789293 2.601686 22 H 2.791443 4.198543 5.191450 6.167627 5.452575 23 O 3.471697 4.751312 5.436268 6.417158 5.753566 24 C 4.322276 5.392048 6.164908 7.034281 6.668435 25 H 4.423444 5.223257 5.872471 6.637430 6.511102 26 H 5.376545 6.484083 7.185665 8.066779 7.650451 27 H 4.465989 5.493207 6.493638 7.311415 7.047709 28 Br 4.938272 5.916751 7.245945 8.000630 7.249862 6 7 8 9 10 6 H 0.000000 7 H 2.529361 0.000000 8 H 3.082692 1.756616 0.000000 9 C 4.260678 2.800037 2.792479 0.000000 10 H 4.810057 3.170627 2.608484 1.101999 0.000000 11 H 4.441676 2.542761 3.064845 1.099513 1.761343 12 C 5.245666 4.200971 4.230612 1.530301 2.164778 13 C 6.614216 5.256420 5.270794 2.554525 2.812141 14 C 7.167000 5.410519 5.695156 3.137577 3.357784 15 H 8.239496 6.434089 6.618549 4.131095 4.185469 16 H 6.814030 4.787348 5.059003 2.851246 2.897481 17 H 7.124369 5.483159 6.076964 3.496310 3.994921 18 H 7.362085 6.227730 6.218467 3.506076 3.782977 19 H 5.350516 4.720686 4.459696 2.176178 2.587173 20 H 2.630179 2.521305 3.077116 2.145622 3.063660 21 H 3.134895 3.067443 2.518390 2.162372 2.504273 22 H 5.070732 4.348293 4.779138 2.236234 3.174327 23 O 5.016634 4.806349 5.560434 3.409372 4.455272 24 C 5.691072 5.169266 6.217206 4.041959 5.090050 25 H 5.291121 4.837427 6.135685 4.357640 5.429758 26 H 6.641730 6.273192 7.320689 5.088985 6.113599 27 H 6.171465 5.177024 6.184193 3.813953 4.758241 28 Br 7.742796 6.249244 5.626948 3.653756 3.116260 11 12 13 14 15 11 H 0.000000 12 C 2.168580 0.000000 13 C 2.842296 1.448527 0.000000 14 C 2.874320 2.582378 1.511436 0.000000 15 H 3.913687 3.488472 2.163259 1.092238 0.000000 16 H 2.374015 2.867249 2.172510 1.092894 1.775063 17 H 3.047934 2.897772 2.130300 1.098278 1.775690 18 H 3.869894 2.137719 1.087814 2.182628 2.453883 19 H 3.080818 1.098756 2.097533 3.495220 4.256882 20 H 2.513026 2.714463 4.100136 4.787052 5.851800 21 H 3.063112 2.790820 4.152387 5.140092 6.088912 22 H 2.551512 1.240426 2.184049 3.030887 3.980084 23 O 3.536615 2.687779 3.540290 4.173257 5.091915 24 C 3.793164 3.454680 3.946887 4.092214 4.954316 25 H 3.935136 4.138539 4.760181 4.744657 5.662262 26 H 4.872336 4.317723 4.627976 4.751172 5.463645 27 H 3.394045 3.227415 3.366834 3.178351 3.991659 28 Br 4.162782 3.138494 2.347304 3.024032 3.025108 16 17 18 19 20 16 H 0.000000 17 H 1.772050 0.000000 18 H 3.083863 2.607563 0.000000 19 H 3.843027 3.878118 2.392407 0.000000 20 H 4.680301 4.735952 4.777113 2.942119 0.000000 21 H 4.989886 5.443311 4.797856 2.529487 1.759068 22 H 3.456012 2.880323 2.576886 1.807478 2.446486 23 O 4.626972 3.691544 3.727722 3.026850 2.671956 24 C 4.540571 3.299511 4.166958 4.080692 3.533982 25 H 4.983753 3.923714 5.136380 4.819698 3.552823 26 H 5.346722 3.870741 4.619605 4.838131 4.551379 27 H 3.643292 2.269582 3.667057 4.060654 3.900518 28 Br 3.190626 4.059281 2.629623 3.214871 5.570603 21 22 23 24 25 21 H 0.000000 22 H 3.172523 0.000000 23 O 3.880243 1.460552 0.000000 24 C 4.956871 2.294065 1.372160 0.000000 25 H 5.193410 3.050581 2.101689 1.119752 0.000000 26 H 5.927125 3.144784 2.093129 1.119389 1.770023 27 H 5.184189 2.320815 2.096753 1.119193 1.767942 28 Br 4.895626 4.269677 5.705230 6.266839 7.024486 26 27 28 26 H 0.000000 27 H 1.765130 0.000000 28 Br 6.964481 5.686825 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 -2.176140 -0.869445 0.275525 2 6 0 -3.025993 -1.803607 -0.593650 3 6 0 -4.362592 -2.182800 0.053201 4 1 0 -4.949684 -2.845998 -0.593180 5 1 0 -4.206968 -2.700333 1.008252 6 1 0 -4.969456 -1.291542 0.256536 7 1 0 -3.214571 -1.322995 -1.564743 8 1 0 -2.454545 -2.717284 -0.813731 9 6 0 -0.829254 -0.493206 -0.355645 10 1 0 -0.223168 -1.399379 -0.516624 11 1 0 -1.014720 -0.065688 -1.351516 12 6 0 -0.045966 0.501520 0.503889 13 6 0 1.258149 0.925854 0.037569 14 6 0 1.482663 1.356641 -1.393673 15 1 0 2.538597 1.557635 -1.587544 16 1 0 1.132764 0.606909 -2.107740 17 1 0 0.917274 2.281566 -1.569921 18 1 0 1.815510 1.521634 0.757107 19 1 0 0.020735 0.148296 1.542181 20 1 0 -2.723991 0.058590 0.486484 21 1 0 -1.996877 -1.349196 1.250527 22 1 0 -0.758718 1.507428 0.640965 23 8 0 -1.773017 2.512698 0.947301 24 6 0 -1.797331 3.421453 -0.080509 25 1 0 -2.736157 3.410700 -0.690701 26 1 0 -1.691992 4.485204 0.251713 27 1 0 -0.978085 3.288047 -0.831263 28 35 0 2.761628 -0.868961 0.204987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8435606 0.3814131 0.2842502 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 783.3317575490 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001117 0.001074 -0.001761 Ang= -0.27 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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1331 934. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1592 1560. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69507682 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092294 0.000019945 -0.000033620 2 6 0.000021555 0.000049526 0.000007820 3 6 0.000008882 -0.000006028 -0.000004174 4 1 -0.000001372 -0.000001255 -0.000003177 5 1 -0.000000343 0.000001457 -0.000002481 6 1 -0.000001827 0.000002353 0.000005526 7 1 0.000002895 -0.000003881 -0.000000937 8 1 -0.000002511 0.000005384 -0.000020090 9 6 0.000109485 -0.000135769 0.000063111 10 1 -0.000034293 -0.000060060 0.000005277 11 1 0.000022047 0.000005165 0.000027376 12 6 -0.000256039 0.000115811 0.000552982 13 6 0.000044629 -0.000641433 -0.000757971 14 6 0.000000654 0.000196551 0.000184274 15 1 0.000062298 -0.000012176 -0.000041467 16 1 -0.000043318 -0.000070290 0.000127747 17 1 -0.000610844 -0.000356148 0.000168077 18 1 -0.000052952 -0.000282948 -0.000078101 19 1 0.000045659 0.000075533 0.000047576 20 1 -0.000104425 0.000161446 -0.000338060 21 1 -0.000006687 0.000005291 0.000015862 22 1 0.000061602 0.000151694 -0.000606944 23 8 0.000249215 0.000064145 0.000534995 24 6 -0.000047516 0.000005608 0.000173101 25 1 -0.000171860 0.000086394 -0.000064180 26 1 0.000049141 -0.000015190 -0.000032045 27 1 0.000758916 0.000026494 0.000016153 28 35 -0.000010697 0.000612383 0.000053368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758916 RMS 0.000220571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110386 RMS 0.000209913 Search for a saddle point. Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04974 -0.00021 0.00013 0.00215 0.00250 Eigenvalues --- 0.00265 0.00288 0.00344 0.00465 0.00626 Eigenvalues --- 0.01114 0.01242 0.01690 0.02263 0.02721 Eigenvalues --- 0.03073 0.03194 0.03501 0.03582 0.03879 Eigenvalues --- 0.03972 0.03989 0.04012 0.04135 0.04386 Eigenvalues --- 0.04712 0.04719 0.04878 0.05590 0.06297 Eigenvalues --- 0.06602 0.07043 0.07099 0.07312 0.07461 Eigenvalues --- 0.07711 0.07972 0.08184 0.09873 0.10834 Eigenvalues --- 0.11134 0.11469 0.11718 0.12486 0.12704 Eigenvalues --- 0.13432 0.13574 0.13913 0.14630 0.16091 Eigenvalues --- 0.16157 0.18409 0.19509 0.22246 0.22711 Eigenvalues --- 0.26170 0.27252 0.27572 0.27757 0.28374 Eigenvalues --- 0.29295 0.30827 0.30938 0.32089 0.32223 Eigenvalues --- 0.32391 0.32832 0.33196 0.33293 0.33325 Eigenvalues --- 0.33434 0.33508 0.33694 0.33719 0.34474 Eigenvalues --- 0.35172 0.38175 0.42485 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72261 -0.46271 -0.38152 0.11424 0.10022 A35 D61 D63 A27 R23 1 0.08571 0.08379 0.07663 0.06735 -0.06703 RFO step: Lambda0=6.856982828D-08 Lambda=-5.25573609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05916961 RMS(Int)= 0.05023838 Iteration 2 RMS(Cart)= 0.02253294 RMS(Int)= 0.01776974 Iteration 3 RMS(Cart)= 0.01583085 RMS(Int)= 0.00167594 Iteration 4 RMS(Cart)= 0.00075695 RMS(Int)= 0.00165303 Iteration 5 RMS(Cart)= 0.00000553 RMS(Int)= 0.00165303 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00165303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 -0.00003 0.00000 -0.00035 -0.00035 2.89678 R2 2.89938 -0.00028 0.00000 -0.00136 -0.00136 2.89802 R3 2.07517 0.00020 0.00000 0.00013 0.00013 2.07530 R4 2.08121 -0.00001 0.00000 0.00030 0.00030 2.08151 R5 2.89609 0.00001 0.00000 0.00034 0.00034 2.89643 R6 2.07833 -0.00000 0.00000 0.00015 0.00015 2.07848 R7 2.07852 -0.00001 0.00000 0.00007 0.00007 2.07860 R8 2.07209 -0.00001 0.00000 0.00007 0.00007 2.07216 R9 2.07370 -0.00000 0.00000 0.00002 0.00002 2.07372 R10 2.07351 0.00000 0.00000 0.00009 0.00009 2.07360 R11 2.08248 0.00007 0.00000 0.00079 0.00079 2.08327 R12 2.07778 0.00001 0.00000 0.00046 0.00046 2.07824 R13 2.89185 -0.00029 0.00000 0.00626 0.00626 2.89811 R14 2.73732 0.00018 0.00000 0.00815 0.01165 2.74897 R15 2.07635 -0.00005 0.00000 0.00081 0.00081 2.07715 R16 2.34407 0.00018 0.00000 0.01299 0.01644 2.36050 R17 2.85620 0.00032 0.00000 0.01408 0.01532 2.87152 R18 2.05567 0.00008 0.00000 0.00003 0.00003 2.05571 R19 4.43576 -0.00043 0.00000 -0.03644 -0.03543 4.40033 R20 2.06403 -0.00003 0.00000 -0.00032 -0.00032 2.06371 R21 2.06527 0.00009 0.00000 0.00395 0.00532 2.07059 R22 2.07544 -0.00012 0.00000 -0.00336 -0.00600 2.06945 R23 6.02941 -0.00014 0.00000 0.07627 0.07505 6.10446 R24 4.28889 0.00063 0.00000 0.15602 0.15187 4.44076 R25 2.76004 -0.00002 0.00000 -0.00712 -0.00319 2.75685 R26 2.59301 -0.00013 0.00000 -0.00038 -0.00043 2.59258 R27 2.11602 -0.00005 0.00000 -0.00201 -0.00201 2.11401 R28 2.11534 0.00002 0.00000 0.00012 0.00012 2.11546 R29 2.11497 -0.00014 0.00000 -0.00643 -0.01024 2.10473 A1 1.98540 0.00029 0.00000 0.00344 0.00344 1.98884 A2 1.92549 0.00011 0.00000 0.00253 0.00253 1.92803 A3 1.90362 -0.00008 0.00000 0.00107 0.00106 1.90468 A4 1.88573 -0.00034 0.00000 -0.01201 -0.01201 1.87372 A5 1.90511 -0.00003 0.00000 0.00147 0.00146 1.90657 A6 1.85383 0.00004 0.00000 0.00348 0.00347 1.85730 A7 1.97679 -0.00004 0.00000 -0.00082 -0.00082 1.97597 A8 1.90643 0.00002 0.00000 0.00007 0.00007 1.90650 A9 1.90880 -0.00000 0.00000 0.00154 0.00154 1.91034 A10 1.90844 0.00000 0.00000 -0.00087 -0.00087 1.90757 A11 1.90926 0.00003 0.00000 0.00025 0.00025 1.90951 A12 1.84982 -0.00000 0.00000 -0.00013 -0.00013 1.84969 A13 1.94744 0.00001 0.00000 0.00061 0.00061 1.94806 A14 1.93944 0.00000 0.00000 -0.00001 -0.00001 1.93943 A15 1.93864 -0.00000 0.00000 -0.00031 -0.00031 1.93833 A16 1.87940 -0.00000 0.00000 0.00010 0.00010 1.87951 A17 1.88010 -0.00000 0.00000 -0.00019 -0.00019 1.87990 A18 1.87573 -0.00000 0.00000 -0.00024 -0.00024 1.87550 A19 1.91905 0.00047 0.00000 0.00771 0.00774 1.92680 A20 1.89639 0.00019 0.00000 -0.00548 -0.00554 1.89085 A21 1.95808 -0.00111 0.00000 -0.01123 -0.01127 1.94681 A22 1.85479 -0.00017 0.00000 0.00279 0.00280 1.85759 A23 1.91245 0.00039 0.00000 0.00811 0.00813 1.92058 A24 1.92019 0.00028 0.00000 -0.00122 -0.00132 1.91887 A25 2.06056 0.00053 0.00000 0.00249 0.00254 2.06310 A26 1.93144 -0.00013 0.00000 -0.01639 -0.01537 1.91607 A27 1.87034 -0.00071 0.00000 -0.05163 -0.05341 1.81693 A28 1.92168 -0.00011 0.00000 -0.00091 -0.00320 1.91849 A29 1.89161 0.00026 0.00000 0.06181 0.06631 1.95792 A30 1.76313 0.00008 0.00000 0.00627 0.00323 1.76637 A31 2.12008 -0.00045 0.00000 -0.02116 -0.01732 2.10276 A32 1.99192 0.00013 0.00000 0.01689 0.01479 2.00671 A33 1.90679 0.00042 0.00000 0.01930 0.01801 1.92479 A34 1.97594 0.00025 0.00000 0.00797 0.00761 1.98355 A35 1.76229 -0.00013 0.00000 -0.00142 -0.00285 1.75944 A36 1.61423 -0.00012 0.00000 -0.02318 -0.02281 1.59142 A37 1.94350 -0.00013 0.00000 -0.00230 -0.00272 1.94078 A38 1.95587 0.00017 0.00000 -0.00331 -0.00369 1.95217 A39 1.89180 0.00004 0.00000 0.01588 0.01749 1.90930 A40 1.89630 -0.00001 0.00000 0.00131 0.00185 1.89814 A41 1.89044 0.00010 0.00000 -0.01003 -0.01021 1.88022 A42 1.88395 -0.00017 0.00000 -0.00187 -0.00307 1.88088 A43 1.24536 -0.00016 0.00000 -0.04722 -0.04723 1.19813 A44 2.42060 -0.00019 0.00000 -0.09661 -0.10236 2.31824 A45 2.94313 -0.00061 0.00000 -0.06405 -0.06705 2.87608 A46 1.88708 -0.00051 0.00000 -0.02319 -0.01405 1.87302 A47 2.00058 0.00027 0.00000 0.00071 0.00160 2.00218 A48 1.98820 -0.00007 0.00000 0.00428 0.00393 1.99213 A49 1.99385 -0.00015 0.00000 -0.01110 -0.01230 1.98155 A50 1.82322 -0.00003 0.00000 0.00186 0.00185 1.82507 A51 1.82042 -0.00021 0.00000 -0.00444 -0.00584 1.81458 A52 1.81674 0.00019 0.00000 0.00973 0.01182 1.82857 A53 2.65190 0.00046 0.00000 0.07250 0.06760 2.71950 A54 0.74899 0.00015 0.00000 -0.00911 -0.00886 0.74013 D1 3.13196 0.00009 0.00000 -0.00480 -0.00479 3.12717 D2 -1.01966 0.00008 0.00000 -0.00642 -0.00642 -1.02607 D3 0.99762 0.00009 0.00000 -0.00568 -0.00568 0.99194 D4 -1.02902 -0.00007 0.00000 -0.01610 -0.01611 -1.04513 D5 1.10255 -0.00008 0.00000 -0.01773 -0.01773 1.08482 D6 3.11982 -0.00007 0.00000 -0.01699 -0.01699 3.10283 D7 1.00086 -0.00000 0.00000 -0.00983 -0.00983 0.99103 D8 3.13242 -0.00001 0.00000 -0.01146 -0.01145 3.12097 D9 -1.13348 -0.00001 0.00000 -0.01072 -0.01072 -1.14420 D10 -1.06550 -0.00009 0.00000 0.01875 0.01875 -1.04675 D11 0.95777 0.00008 0.00000 0.02324 0.02322 0.98098 D12 3.08470 -0.00015 0.00000 0.01061 0.01063 3.09534 D13 3.07353 -0.00017 0.00000 0.02201 0.02201 3.09554 D14 -1.18639 -0.00000 0.00000 0.02650 0.02647 -1.15992 D15 0.94055 -0.00023 0.00000 0.01386 0.01389 0.95444 D16 1.06478 -0.00001 0.00000 0.02358 0.02358 1.08836 D17 3.08805 0.00015 0.00000 0.02807 0.02804 3.11609 D18 -1.06820 -0.00008 0.00000 0.01543 0.01546 -1.05275 D19 3.13615 0.00000 0.00000 -0.00280 -0.00280 3.13335 D20 -1.04924 0.00001 0.00000 -0.00226 -0.00226 -1.05149 D21 1.03802 0.00000 0.00000 -0.00276 -0.00276 1.03525 D22 1.00571 0.00000 0.00000 -0.00170 -0.00170 1.00401 D23 3.10351 0.00001 0.00000 -0.00115 -0.00116 3.10235 D24 -1.09243 0.00001 0.00000 -0.00166 -0.00166 -1.09409 D25 -1.01295 -0.00001 0.00000 -0.00120 -0.00120 -1.01415 D26 1.08485 -0.00000 0.00000 -0.00065 -0.00065 1.08420 D27 -3.11108 -0.00001 0.00000 -0.00116 -0.00116 -3.11224 D28 3.12283 0.00025 0.00000 -0.05452 -0.05659 3.06624 D29 0.88666 0.00006 0.00000 -0.03948 -0.03948 0.84718 D30 -1.02074 0.00039 0.00000 -0.01304 -0.01101 -1.03176 D31 0.98610 0.00014 0.00000 -0.06246 -0.06451 0.92159 D32 -1.25007 -0.00005 0.00000 -0.04742 -0.04740 -1.29747 D33 3.12571 0.00027 0.00000 -0.02099 -0.01894 3.10677 D34 -1.04706 -0.00005 0.00000 -0.06987 -0.07192 -1.11899 D35 2.99996 -0.00024 0.00000 -0.05484 -0.05482 2.94514 D36 1.09255 0.00009 0.00000 -0.02840 -0.02635 1.06620 D37 0.81507 -0.00020 0.00000 0.01006 0.00908 0.82415 D38 -3.00178 -0.00020 0.00000 0.01976 0.02046 -2.98132 D39 -1.22265 -0.00006 0.00000 0.01018 0.00981 -1.21284 D40 3.05583 -0.00002 0.00000 -0.01221 -0.01378 3.04205 D41 -0.76101 -0.00002 0.00000 -0.00251 -0.00240 -0.76341 D42 1.01811 0.00012 0.00000 -0.01210 -0.01305 1.00506 D43 -1.31375 0.00015 0.00000 0.02604 0.02346 -1.29029 D44 1.15259 0.00015 0.00000 0.03574 0.03484 1.18743 D45 2.93171 0.00029 0.00000 0.02615 0.02420 2.95591 D46 1.13484 -0.00032 0.00000 -0.50667 -0.50466 0.63018 D47 -2.90698 0.00003 0.00000 -0.49746 -0.49533 2.88087 D48 -0.88756 0.00004 0.00000 -0.47233 -0.47061 -1.35816 D49 -3.05435 -0.00016 0.00000 0.06859 0.06933 -2.98502 D50 -0.92619 -0.00014 0.00000 0.06626 0.06714 -0.85905 D51 1.15104 -0.00023 0.00000 0.07224 0.07248 1.22352 D52 0.75691 -0.00011 0.00000 0.05571 0.05541 0.81233 D53 2.88507 -0.00010 0.00000 0.05339 0.05322 2.93830 D54 -1.32088 -0.00019 0.00000 0.05937 0.05856 -1.26233 D55 -0.94553 0.00002 0.00000 0.08025 0.08034 -0.86519 D56 1.18263 0.00003 0.00000 0.07793 0.07815 1.26078 D57 -3.02333 -0.00006 0.00000 0.08391 0.08348 -2.93984 D58 1.80744 -0.00032 0.00000 -0.03109 -0.02723 1.78021 D59 -0.44620 0.00007 0.00000 -0.01544 -0.01451 -0.46070 D60 -2.43977 -0.00014 0.00000 -0.01805 -0.01682 -2.45659 D61 -0.78319 -0.00002 0.00000 -0.02709 -0.02638 -0.80957 D62 1.37174 -0.00008 0.00000 -0.03131 -0.03101 1.34073 D63 -2.86504 -0.00005 0.00000 -0.04350 -0.04377 -2.90881 D64 -0.52242 -0.00020 0.00000 -0.14595 -0.14612 -0.66854 D65 -2.63338 -0.00013 0.00000 -0.14660 -0.14699 -2.78037 D66 1.59962 -0.00008 0.00000 -0.14175 -0.14211 1.45750 D67 0.66664 -0.00000 0.00000 0.04052 0.04126 0.70790 D68 0.33423 -0.00008 0.00000 -0.04909 -0.04666 0.28757 D69 -2.58952 -0.00002 0.00000 0.32193 0.32421 -2.26531 D70 1.96490 0.00006 0.00000 0.10696 0.10906 2.07396 D71 -2.21948 0.00017 0.00000 0.11340 0.11594 -2.10354 D72 -0.13458 0.00025 0.00000 0.12122 0.12532 -0.00926 D73 -0.09353 0.00009 0.00000 0.07712 0.07868 -0.01485 D74 -2.29089 0.00000 0.00000 0.08662 0.08861 -2.20227 D75 2.08548 0.00005 0.00000 0.08268 0.08448 2.16995 Item Value Threshold Converged? Maximum Force 0.001110 0.000015 NO RMS Force 0.000210 0.000010 NO Maximum Displacement 0.487361 0.000060 NO RMS Displacement 0.075190 0.000040 NO Predicted change in Energy=-5.742808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075620 0.096657 -0.002803 2 6 0 0.023644 0.049549 1.526163 3 6 0 1.466603 -0.038144 2.035506 4 1 0 1.507525 -0.061938 3.131022 5 1 0 1.962897 -0.943449 1.663580 6 1 0 2.056868 0.823120 1.698042 7 1 0 -0.457015 0.944307 1.948211 8 1 0 -0.550228 -0.809290 1.904246 9 6 0 -1.513559 0.164381 -0.531549 10 1 0 -2.085296 -0.719561 -0.204307 11 1 0 -2.006937 1.038130 -0.081429 12 6 0 -1.546641 0.275104 -2.060804 13 6 0 -2.841193 0.252767 -2.723947 14 6 0 -3.982453 1.117888 -2.215913 15 1 0 -4.919856 0.869910 -2.718304 16 1 0 -4.123785 1.012690 -1.134459 17 1 0 -3.761234 2.170193 -2.423209 18 1 0 -2.800531 0.176773 -3.808360 19 1 0 -0.886107 -0.484001 -2.503134 20 1 0 0.459410 0.971592 -0.395591 21 1 0 0.424787 -0.789373 -0.424493 22 1 0 -0.910221 1.322070 -2.303993 23 8 0 0.044611 2.424941 -2.287965 24 6 0 -0.677871 3.590967 -2.312568 25 1 0 -0.529151 4.252248 -1.422597 26 1 0 -0.456979 4.247970 -3.191616 27 1 0 -1.779530 3.430897 -2.347459 28 35 0 -3.794106 -1.865776 -2.563043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532909 0.000000 3 C 2.559555 1.532726 0.000000 4 H 3.514592 2.188584 1.096538 0.000000 5 H 2.830937 2.183032 1.097366 1.771386 0.000000 6 H 2.822787 2.182190 1.097301 1.771591 1.769402 7 H 2.161117 1.099886 2.161744 2.504194 3.082306 8 H 2.163984 1.099945 2.163216 2.509554 2.528184 9 C 1.533567 2.571062 3.938547 4.753167 4.258124 10 H 2.178444 2.834377 4.254066 4.946236 4.463966 11 H 2.150009 2.772166 4.207762 4.886863 4.767734 12 C 2.535964 3.922117 5.094852 6.032958 5.260490 13 C 3.882962 5.129525 6.426051 7.300072 6.615180 14 C 4.604793 5.585096 7.007367 7.753810 7.392345 15 H 5.607004 6.567092 8.013123 8.740377 8.358318 16 H 4.302023 5.020729 6.511941 7.145684 6.978768 17 H 4.872542 5.866854 7.217144 7.974441 7.691702 18 H 4.681220 6.037325 7.239156 8.171373 7.340795 19 H 2.691786 4.165040 5.131597 6.136067 5.068473 20 H 1.098203 2.175590 2.818552 3.821482 3.188736 21 H 1.101490 2.160964 2.775125 3.787237 2.597993 22 H 2.737457 4.142645 5.131347 6.107401 5.397130 23 O 3.264556 4.493384 5.175060 6.139226 5.535393 24 C 4.231775 5.269689 6.055986 6.910307 6.583642 25 H 4.414798 5.163666 5.860800 6.595126 6.536823 26 H 5.248558 6.333654 7.028068 7.900021 7.508632 27 H 4.417904 5.448844 6.463900 7.281372 7.016345 28 Br 4.922714 5.913146 7.222323 7.986457 7.201258 6 7 8 9 10 6 H 0.000000 7 H 2.529205 0.000000 8 H 3.082893 1.756623 0.000000 9 C 4.260630 2.806025 2.794483 0.000000 10 H 4.812102 3.170661 2.609690 1.102417 0.000000 11 H 4.441538 2.555484 3.078614 1.099758 1.763723 12 C 5.235888 4.208006 4.229700 1.533615 2.173957 13 C 6.623466 5.290708 5.272253 2.564573 2.804530 14 C 7.202731 5.458825 5.698236 3.137148 3.319937 15 H 8.257178 6.457465 6.578855 4.108836 4.108690 16 H 6.801432 4.790901 5.032261 2.810055 2.832193 17 H 7.256006 5.615155 6.157494 3.557204 4.010358 18 H 7.371062 6.262530 6.218524 3.520503 3.782085 19 H 5.293350 4.694534 4.432112 2.168235 2.603487 20 H 2.637653 2.516741 3.078986 2.136044 3.061392 21 H 3.125536 3.068052 2.524693 2.162936 2.520689 22 H 5.006880 4.292940 4.730915 2.201322 3.155589 23 O 4.743761 4.515428 5.328106 3.259298 4.331978 24 C 5.587913 5.020739 6.095906 3.951190 5.000627 25 H 5.308936 4.723348 6.057020 4.298103 5.350206 26 H 6.477483 6.109992 7.179998 4.986784 6.020946 27 H 6.155041 5.136628 6.129222 3.746785 4.681122 28 Br 7.721458 6.275680 5.620994 3.667342 3.130092 11 12 13 14 15 11 H 0.000000 12 C 2.170715 0.000000 13 C 2.880222 1.454690 0.000000 14 C 2.909476 2.582155 1.519541 0.000000 15 H 3.932748 3.487791 2.168349 1.092069 0.000000 16 H 2.364438 2.836163 2.179219 1.095711 1.778393 17 H 3.137364 2.937196 2.147891 1.095105 1.766415 18 H 3.906627 2.153105 1.087833 2.195114 2.481975 19 H 3.072099 1.099182 2.100940 3.497986 4.260341 20 H 2.487165 2.698568 4.102674 4.802617 5.860192 21 H 3.061167 2.774374 4.127975 5.125485 6.048141 22 H 2.494633 1.249123 2.246870 3.080270 4.056265 23 O 3.316759 2.684303 3.638171 4.234481 5.220082 24 C 3.641617 3.437019 3.999097 4.128648 5.056008 25 H 3.783271 4.154548 4.799468 4.730630 5.691868 26 H 4.730613 4.271974 4.675985 4.814393 5.617169 27 H 3.303322 3.177332 3.371851 3.196903 4.069132 28 Br 4.217233 3.144314 2.328553 3.009689 2.962330 16 17 18 19 20 16 H 0.000000 17 H 1.769782 0.000000 18 H 3.098306 2.610616 0.000000 19 H 3.820460 3.913756 2.409410 0.000000 20 H 4.642552 4.833396 4.786016 2.893252 0.000000 21 H 4.943783 5.502424 4.773538 2.476377 1.761543 22 H 3.433732 2.976878 2.673593 1.817177 2.375020 23 O 4.549786 3.816759 3.932009 3.061777 2.421851 24 C 4.462037 3.396759 4.289499 4.084733 3.439380 25 H 4.847592 3.972725 5.240279 4.871040 3.576967 26 H 5.305129 3.978154 4.737853 4.801011 4.403655 27 H 3.579752 2.349950 3.710256 4.018566 3.856271 28 Br 3.230342 4.038525 2.590369 3.220147 5.553459 21 22 23 24 25 21 H 0.000000 22 H 3.126173 0.000000 23 O 3.734819 1.458864 0.000000 24 C 4.895719 2.280779 1.371934 0.000000 25 H 5.227251 3.083507 2.101693 1.118686 0.000000 26 H 5.814577 3.090986 2.095617 1.119451 1.770495 27 H 5.134929 2.281390 2.083982 1.113774 1.758816 28 Br 4.850887 4.306538 5.763824 6.288856 7.027857 26 27 28 26 H 0.000000 27 H 1.768997 0.000000 28 Br 6.993526 5.670956 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 -2.136532 -0.875918 0.265517 2 6 0 -2.993594 -1.787495 -0.620079 3 6 0 -4.300138 -2.226421 0.050398 4 1 0 -4.895820 -2.869759 -0.608142 5 1 0 -4.102367 -2.786053 0.973387 6 1 0 -4.917176 -1.359120 0.317087 7 1 0 -3.224984 -1.265811 -1.560320 8 1 0 -2.411088 -2.676734 -0.902603 9 6 0 -0.815330 -0.442663 -0.381433 10 1 0 -0.197405 -1.323798 -0.620376 11 1 0 -1.043333 0.046517 -1.339652 12 6 0 -0.033604 0.517777 0.523239 13 6 0 1.288331 0.945548 0.092397 14 6 0 1.516283 1.429744 -1.329784 15 1 0 2.580520 1.561625 -1.536232 16 1 0 1.097282 0.737333 -2.068423 17 1 0 1.027353 2.400082 -1.466340 18 1 0 1.858439 1.496189 0.837481 19 1 0 0.018587 0.109357 1.542391 20 1 0 -2.688996 0.036987 0.525206 21 1 0 -1.923636 -1.391699 1.215214 22 1 0 -0.810906 1.481685 0.687530 23 8 0 -1.984535 2.327269 0.876923 24 6 0 -1.912885 3.338323 -0.047652 25 1 0 -2.762832 3.368704 -0.774374 26 1 0 -1.886395 4.365008 0.397756 27 1 0 -1.007771 3.286049 -0.694590 28 35 0 2.785475 -0.835088 0.192686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8809740 0.3774324 0.2848251 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 785.3660343925 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999913 -0.008269 0.002283 -0.010017 Ang= -1.51 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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1551 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1628 750. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69422970 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655377 0.000109947 0.000224924 2 6 -0.000173808 -0.000091649 -0.000097749 3 6 -0.000063586 0.000054931 0.000019736 4 1 0.000008764 -0.000029049 0.000027829 5 1 0.000006054 -0.000017394 -0.000003957 6 1 -0.000007303 -0.000017457 -0.000005894 7 1 -0.000060309 -0.000008491 0.000018743 8 1 0.000034485 -0.000078912 0.000175137 9 6 -0.000827329 0.000240799 -0.000342497 10 1 0.000368861 -0.000099263 -0.000309516 11 1 -0.000372951 -0.000377371 0.000021165 12 6 0.001516835 -0.001212602 -0.000669844 13 6 -0.000370840 0.004375946 0.002908985 14 6 0.000213014 -0.002964713 -0.000348739 15 1 -0.000180516 -0.000277389 0.000175717 16 1 0.000051297 -0.000448631 -0.001805657 17 1 0.001651120 0.001268328 -0.000242575 18 1 0.000777402 0.001641717 0.000354388 19 1 -0.000183496 0.000049993 -0.000780356 20 1 -0.000262759 -0.000383808 0.000754659 21 1 -0.000159245 -0.000400341 0.000257713 22 1 -0.002960535 -0.000993775 0.000697868 23 8 0.000773781 -0.000152032 -0.001909289 24 6 0.000763027 0.000101728 0.000485666 25 1 0.001014663 -0.000099930 0.000303237 26 1 -0.000478299 0.000033048 0.000001252 27 1 -0.002239471 0.000394515 -0.001125727 28 35 0.000505767 -0.000618147 0.001214782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375946 RMS 0.000983529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880920 RMS 0.000907181 Search for a saddle point. Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04958 -0.00519 0.00047 0.00213 0.00231 Eigenvalues --- 0.00268 0.00287 0.00336 0.00436 0.00626 Eigenvalues --- 0.01128 0.01309 0.01767 0.02306 0.02703 Eigenvalues --- 0.03056 0.03192 0.03570 0.03839 0.03919 Eigenvalues --- 0.03965 0.03997 0.04028 0.04229 0.04343 Eigenvalues --- 0.04712 0.04719 0.05021 0.05715 0.06209 Eigenvalues --- 0.06501 0.06664 0.07047 0.07307 0.07460 Eigenvalues --- 0.07504 0.07994 0.08193 0.09863 0.10870 Eigenvalues --- 0.11197 0.11435 0.11782 0.12486 0.12828 Eigenvalues --- 0.13434 0.13575 0.13953 0.14613 0.16111 Eigenvalues --- 0.16239 0.18463 0.19548 0.22152 0.22700 Eigenvalues --- 0.26172 0.27252 0.27557 0.27757 0.28378 Eigenvalues --- 0.29316 0.30731 0.30853 0.32087 0.32226 Eigenvalues --- 0.32394 0.32832 0.33205 0.33293 0.33325 Eigenvalues --- 0.33428 0.33508 0.33672 0.33696 0.34474 Eigenvalues --- 0.35171 0.38134 0.42371 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72147 -0.46208 -0.38199 0.11275 0.10003 D61 A35 D63 A27 R23 1 0.08602 0.08530 0.07564 0.06910 -0.06693 RFO step: Lambda0=1.039732040D-05 Lambda=-5.64956997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12023074 RMS(Int)= 0.02035478 Iteration 2 RMS(Cart)= 0.02181254 RMS(Int)= 0.00235153 Iteration 3 RMS(Cart)= 0.00071120 RMS(Int)= 0.00229928 Iteration 4 RMS(Cart)= 0.00000334 RMS(Int)= 0.00229928 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00229928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89678 0.00012 0.00000 0.00021 0.00021 2.89699 R2 2.89802 0.00050 0.00000 -0.00045 -0.00045 2.89758 R3 2.07530 -0.00070 0.00000 -0.00197 -0.00197 2.07334 R4 2.08151 0.00015 0.00000 0.00033 0.00033 2.08184 R5 2.89643 -0.00003 0.00000 0.00005 0.00005 2.89648 R6 2.07848 0.00003 0.00000 -0.00002 -0.00002 2.07846 R7 2.07860 0.00010 0.00000 0.00025 0.00025 2.07885 R8 2.07216 0.00003 0.00000 -0.00003 -0.00003 2.07212 R9 2.07372 0.00002 0.00000 0.00013 0.00013 2.07385 R10 2.07360 -0.00001 0.00000 -0.00008 -0.00008 2.07352 R11 2.08327 -0.00020 0.00000 -0.00228 -0.00228 2.08098 R12 2.07824 -0.00012 0.00000 -0.00070 -0.00070 2.07754 R13 2.89811 0.00080 0.00000 -0.01041 -0.01041 2.88770 R14 2.74897 -0.00242 0.00000 -0.01807 -0.01787 2.73109 R15 2.07715 0.00017 0.00000 0.00041 0.00041 2.07756 R16 2.36050 -0.00130 0.00000 0.00091 0.00076 2.36126 R17 2.87152 -0.00253 0.00000 -0.03098 -0.03098 2.84054 R18 2.05571 -0.00044 0.00000 0.00017 0.00017 2.05587 R19 4.40033 0.00107 0.00000 0.07267 0.07202 4.47234 R20 2.06371 0.00014 0.00000 0.00009 0.00009 2.06380 R21 2.07059 -0.00099 0.00000 -0.01001 -0.01067 2.05993 R22 2.06945 0.00126 0.00000 0.00726 0.00772 2.07717 R23 6.10446 -0.00089 0.00000 0.00440 0.00565 6.11011 R24 4.44076 -0.00093 0.00000 0.05988 0.05980 4.50056 R25 2.75685 0.00086 0.00000 0.01346 0.01330 2.77015 R26 2.59258 0.00051 0.00000 0.00143 0.00038 2.59296 R27 2.11401 0.00031 0.00000 0.00259 0.00259 2.11660 R28 2.11546 -0.00007 0.00000 -0.00100 -0.00100 2.11445 R29 2.10473 0.00120 0.00000 0.00999 0.00953 2.11425 A1 1.98884 -0.00057 0.00000 -0.00496 -0.00497 1.98387 A2 1.92803 -0.00012 0.00000 -0.00129 -0.00128 1.92675 A3 1.90468 0.00001 0.00000 -0.00176 -0.00177 1.90291 A4 1.87372 0.00045 0.00000 0.00679 0.00679 1.88051 A5 1.90657 0.00015 0.00000 0.00009 0.00007 1.90664 A6 1.85730 0.00013 0.00000 0.00168 0.00167 1.85897 A7 1.97597 -0.00001 0.00000 -0.00129 -0.00129 1.97468 A8 1.90650 -0.00002 0.00000 0.00120 0.00120 1.90770 A9 1.91034 0.00013 0.00000 0.00018 0.00018 1.91051 A10 1.90757 0.00003 0.00000 0.00090 0.00090 1.90847 A11 1.90951 -0.00010 0.00000 -0.00105 -0.00105 1.90846 A12 1.84969 -0.00002 0.00000 0.00017 0.00017 1.84985 A13 1.94806 0.00002 0.00000 0.00046 0.00045 1.94851 A14 1.93943 -0.00001 0.00000 -0.00097 -0.00097 1.93846 A15 1.93833 -0.00000 0.00000 0.00064 0.00064 1.93897 A16 1.87951 -0.00001 0.00000 -0.00009 -0.00009 1.87942 A17 1.87990 0.00000 0.00000 0.00029 0.00029 1.88019 A18 1.87550 -0.00000 0.00000 -0.00033 -0.00033 1.87516 A19 1.92680 -0.00142 0.00000 -0.00930 -0.00907 1.91772 A20 1.89085 -0.00065 0.00000 0.00131 0.00110 1.89195 A21 1.94681 0.00362 0.00000 0.03175 0.03171 1.97852 A22 1.85759 0.00055 0.00000 -0.00088 -0.00096 1.85664 A23 1.92058 -0.00136 0.00000 -0.02321 -0.02314 1.89744 A24 1.91887 -0.00089 0.00000 -0.00086 -0.00116 1.91771 A25 2.06310 -0.00303 0.00000 -0.03021 -0.03190 2.03120 A26 1.91607 0.00093 0.00000 0.02866 0.02843 1.94450 A27 1.81693 0.00388 0.00000 0.10835 0.10576 1.92269 A28 1.91849 0.00070 0.00000 -0.00688 -0.00576 1.91272 A29 1.95792 -0.00132 0.00000 -0.06590 -0.06284 1.89508 A30 1.76637 -0.00073 0.00000 -0.03016 -0.03245 1.73391 A31 2.10276 0.00239 0.00000 0.05105 0.04834 2.15110 A32 2.00671 -0.00088 0.00000 -0.02354 -0.02131 1.98540 A33 1.92479 -0.00266 0.00000 -0.06406 -0.06267 1.86213 A34 1.98355 -0.00104 0.00000 -0.01715 -0.01683 1.96672 A35 1.75944 0.00052 0.00000 -0.00260 -0.00183 1.75761 A36 1.59142 0.00121 0.00000 0.04985 0.04934 1.64076 A37 1.94078 0.00039 0.00000 0.00455 0.00574 1.94652 A38 1.95217 -0.00016 0.00000 0.00906 0.00838 1.96055 A39 1.90930 -0.00074 0.00000 -0.02160 -0.02431 1.88499 A40 1.89814 -0.00007 0.00000 -0.00325 -0.00383 1.89431 A41 1.88022 0.00003 0.00000 0.00624 0.00586 1.88608 A42 1.88088 0.00057 0.00000 0.00506 0.00829 1.88917 A43 1.19813 0.00059 0.00000 0.01589 0.01608 1.21421 A44 2.31824 0.00060 0.00000 0.04282 0.04128 2.35952 A45 2.87608 0.00148 0.00000 0.03272 0.02505 2.90113 A46 1.87302 0.00155 0.00000 0.05710 0.04413 1.91716 A47 2.00218 -0.00094 0.00000 -0.00575 -0.00531 1.99687 A48 1.99213 0.00035 0.00000 -0.00885 -0.00494 1.98719 A49 1.98155 0.00019 0.00000 0.02666 0.01751 1.99906 A50 1.82507 0.00006 0.00000 -0.00132 -0.00147 1.82360 A51 1.81458 0.00144 0.00000 0.00996 0.01601 1.83058 A52 1.82857 -0.00104 0.00000 -0.02238 -0.02308 1.80549 A53 2.71950 -0.00178 0.00000 -0.08905 -0.09521 2.62430 A54 0.74013 -0.00058 0.00000 -0.00547 -0.00604 0.73409 D1 3.12717 -0.00010 0.00000 -0.01914 -0.01914 3.10803 D2 -1.02607 -0.00009 0.00000 -0.01800 -0.01800 -1.04407 D3 0.99194 -0.00005 0.00000 -0.01703 -0.01703 0.97492 D4 -1.04513 0.00000 0.00000 -0.01476 -0.01475 -1.05988 D5 1.08482 0.00002 0.00000 -0.01361 -0.01361 1.07121 D6 3.10283 0.00005 0.00000 -0.01264 -0.01264 3.09019 D7 0.99103 0.00010 0.00000 -0.01451 -0.01451 0.97652 D8 3.12097 0.00011 0.00000 -0.01336 -0.01336 3.10760 D9 -1.14420 0.00014 0.00000 -0.01239 -0.01239 -1.15659 D10 -1.04675 0.00016 0.00000 0.04092 0.04092 -1.00583 D11 0.98098 -0.00034 0.00000 0.03548 0.03542 1.01641 D12 3.09534 0.00039 0.00000 0.05514 0.05519 -3.13266 D13 3.09554 0.00035 0.00000 0.04088 0.04089 3.13643 D14 -1.15992 -0.00015 0.00000 0.03544 0.03539 -1.12452 D15 0.95444 0.00058 0.00000 0.05510 0.05516 1.00959 D16 1.08836 -0.00012 0.00000 0.03525 0.03526 1.12362 D17 3.11609 -0.00062 0.00000 0.02982 0.02976 -3.13734 D18 -1.05275 0.00011 0.00000 0.04948 0.04953 -1.00322 D19 3.13335 -0.00002 0.00000 -0.00035 -0.00035 3.13300 D20 -1.05149 -0.00003 0.00000 -0.00082 -0.00082 -1.05231 D21 1.03525 -0.00004 0.00000 -0.00146 -0.00146 1.03379 D22 1.00401 -0.00001 0.00000 -0.00166 -0.00166 1.00234 D23 3.10235 -0.00002 0.00000 -0.00213 -0.00213 3.10022 D24 -1.09409 -0.00003 0.00000 -0.00277 -0.00277 -1.09686 D25 -1.01415 0.00006 0.00000 -0.00178 -0.00178 -1.01593 D26 1.08420 0.00005 0.00000 -0.00225 -0.00225 1.08195 D27 -3.11224 0.00004 0.00000 -0.00289 -0.00289 -3.11513 D28 3.06624 -0.00052 0.00000 -0.00524 -0.00516 3.06109 D29 0.84718 0.00020 0.00000 0.00336 0.00398 0.85116 D30 -1.03176 -0.00111 0.00000 -0.02301 -0.02397 -1.05573 D31 0.92159 -0.00025 0.00000 0.00112 0.00138 0.92297 D32 -1.29747 0.00047 0.00000 0.00973 0.01051 -1.28696 D33 3.10677 -0.00084 0.00000 -0.01665 -0.01744 3.08934 D34 -1.11899 0.00042 0.00000 0.01645 0.01662 -1.10236 D35 2.94514 0.00113 0.00000 0.02505 0.02576 2.97090 D36 1.06620 -0.00017 0.00000 -0.00132 -0.00219 1.06401 D37 0.82415 0.00082 0.00000 0.00746 0.00718 0.83133 D38 -2.98132 0.00109 0.00000 0.01533 0.01495 -2.96636 D39 -1.21284 0.00067 0.00000 0.02887 0.03060 -1.18224 D40 3.04205 0.00021 0.00000 0.01578 0.01493 3.05699 D41 -0.76341 0.00048 0.00000 0.02365 0.02270 -0.74071 D42 1.00506 0.00006 0.00000 0.03719 0.03835 1.04341 D43 -1.29029 -0.00099 0.00000 -0.06129 -0.05886 -1.34915 D44 1.18743 -0.00072 0.00000 -0.05341 -0.05109 1.13634 D45 2.95591 -0.00114 0.00000 -0.03988 -0.03545 2.92046 D46 0.63018 0.00170 0.00000 -0.01146 -0.01324 0.61694 D47 2.88087 -0.00016 0.00000 -0.01377 -0.02086 2.86001 D48 -1.35816 -0.00032 0.00000 -0.06708 -0.06757 -1.42573 D49 -2.98502 0.00107 0.00000 0.02839 0.02944 -2.95558 D50 -0.85905 0.00115 0.00000 0.03383 0.03461 -0.82444 D51 1.22352 0.00127 0.00000 0.03163 0.03413 1.25765 D52 0.81233 0.00077 0.00000 0.02331 0.02365 0.83598 D53 2.93830 0.00085 0.00000 0.02874 0.02883 2.96713 D54 -1.26233 0.00097 0.00000 0.02654 0.02835 -1.23397 D55 -0.86519 -0.00057 0.00000 -0.02710 -0.02639 -0.89158 D56 1.26078 -0.00049 0.00000 -0.02167 -0.02121 1.23957 D57 -2.93984 -0.00037 0.00000 -0.02387 -0.02169 -2.96153 D58 1.78021 0.00164 0.00000 0.02998 0.02823 1.80844 D59 -0.46070 -0.00010 0.00000 0.00503 0.00487 -0.45583 D60 -2.45659 0.00064 0.00000 0.01196 0.01112 -2.44546 D61 -0.80957 0.00010 0.00000 -0.00329 -0.00260 -0.81217 D62 1.34073 0.00044 0.00000 0.00624 0.00762 1.34835 D63 -2.90881 0.00074 0.00000 0.01462 0.01700 -2.89181 D64 -0.66854 0.00095 0.00000 0.04334 0.04613 -0.62241 D65 -2.78037 0.00089 0.00000 0.04670 0.04985 -2.73052 D66 1.45750 0.00066 0.00000 0.04459 0.04684 1.50435 D67 0.70790 -0.00045 0.00000 -0.01867 -0.01794 0.68996 D68 0.28757 0.00041 0.00000 -0.21736 -0.22073 0.06684 D69 -2.26531 0.00013 0.00000 0.14625 0.14067 -2.12465 D70 2.07396 0.00008 0.00000 -0.18328 -0.18988 1.88409 D71 -2.10354 -0.00031 0.00000 -0.19672 -0.19993 -2.30347 D72 -0.00926 -0.00128 0.00000 -0.21283 -0.22115 -0.23041 D73 -0.01485 -0.00007 0.00000 0.33347 0.32980 0.31495 D74 -2.20227 -0.00003 0.00000 0.31725 0.31358 -1.88870 D75 2.16995 -0.00025 0.00000 0.32302 0.31781 2.48776 Item Value Threshold Converged? Maximum Force 0.003881 0.000015 NO RMS Force 0.000907 0.000010 NO Maximum Displacement 0.530267 0.000060 NO RMS Displacement 0.108472 0.000040 NO Predicted change in Energy=-3.524749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042855 0.113736 0.035706 2 6 0 0.006760 -0.024857 1.561642 3 6 0 1.433037 -0.148286 2.109207 4 1 0 1.440352 -0.237263 3.202086 5 1 0 1.937762 -1.032405 1.699393 6 1 0 2.036135 0.728353 1.841331 7 1 0 -0.486319 0.843936 2.021851 8 1 0 -0.578991 -0.903789 1.869129 9 6 0 -1.466164 0.191189 -0.529358 10 1 0 -2.035901 -0.703337 -0.232907 11 1 0 -1.975883 1.049865 -0.069449 12 6 0 -1.507699 0.316729 -2.051732 13 6 0 -2.817194 0.290949 -2.662680 14 6 0 -3.973334 1.114980 -2.168949 15 1 0 -4.910584 0.814640 -2.642313 16 1 0 -4.095327 1.051441 -1.087596 17 1 0 -3.779468 2.164411 -2.432260 18 1 0 -2.793243 0.209036 -3.747248 19 1 0 -0.861215 -0.430464 -2.533850 20 1 0 0.493372 1.016000 -0.283896 21 1 0 0.482641 -0.740664 -0.419837 22 1 0 -0.919675 1.357953 -2.414221 23 8 0 -0.018739 2.503969 -2.568570 24 6 0 -0.733465 3.672501 -2.488221 25 1 0 -0.570396 4.250818 -1.542978 26 1 0 -0.502847 4.401168 -3.305439 27 1 0 -1.842673 3.544530 -2.559118 28 35 0 -3.670053 -1.894517 -2.350496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533020 0.000000 3 C 2.558577 1.532751 0.000000 4 H 3.514124 2.188917 1.096520 0.000000 5 H 2.829194 2.182406 1.097434 1.771371 0.000000 6 H 2.821389 2.182639 1.097260 1.771730 1.769206 7 H 2.162088 1.099874 2.162421 2.504797 3.082338 8 H 2.164310 1.100079 2.162563 2.509737 2.525748 9 C 1.533331 2.566800 3.934798 4.749219 4.248674 10 H 2.170713 2.802357 4.222216 4.909250 4.430809 11 H 2.150347 2.783228 4.219341 4.902071 4.772973 12 C 2.558197 3.932778 5.116403 6.049836 5.268995 13 C 3.874228 5.091104 6.405333 7.266442 6.586998 14 C 4.616455 5.572943 7.009087 7.744971 7.383522 15 H 5.599807 6.523670 7.984090 8.694705 8.316359 16 H 4.308553 5.000400 6.497823 7.120806 6.964760 17 H 4.925282 5.922809 7.289972 8.047385 7.744476 18 H 4.678083 6.006583 7.230988 8.149587 7.320484 19 H 2.751088 4.206061 5.186636 6.183486 5.110475 20 H 1.097162 2.173979 2.822316 3.823547 3.196194 21 H 1.101664 2.159884 2.765904 3.780072 2.587204 22 H 2.884273 4.310213 5.316522 6.297408 5.549827 23 O 3.534975 4.842960 5.569892 6.553150 5.877869 24 C 4.417234 5.533514 6.358339 7.238186 6.841616 25 H 4.459371 5.315371 6.058408 6.833858 6.687023 26 H 5.454990 6.598323 7.332364 8.224290 7.780015 27 H 4.662918 5.756873 6.794146 7.633590 7.305816 28 Br 4.783681 5.685016 6.998557 7.726183 6.970827 6 7 8 9 10 6 H 0.000000 7 H 2.531546 0.000000 8 H 3.082782 1.756830 0.000000 9 C 4.263193 2.809776 2.781868 0.000000 10 H 4.788912 3.143118 2.565408 1.101209 0.000000 11 H 4.455417 2.575799 3.086446 1.099388 1.761828 12 C 5.280543 4.232640 4.210144 1.528106 2.151199 13 C 6.635679 5.261520 5.193672 2.527111 2.739127 14 C 7.235022 5.458529 5.648279 3.134892 3.287580 15 H 8.268459 6.428795 6.486046 4.088679 4.046392 16 H 6.802781 4.768297 4.992971 2.822084 2.837424 17 H 7.358470 5.694522 6.177284 3.586922 4.012624 18 H 7.404377 6.245599 6.138809 3.480844 3.708987 19 H 5.373984 4.745425 4.437331 2.184125 2.597823 20 H 2.641864 2.511149 3.077510 2.140174 3.058749 21 H 3.111950 3.067846 2.528445 2.162911 2.525745 22 H 5.219477 4.486730 4.855783 2.283133 3.202032 23 O 5.179049 4.903703 5.623154 3.406225 4.450963 24 C 5.923151 5.329410 6.320821 4.061222 5.092223 25 H 5.536724 4.931726 6.181627 4.279066 5.329882 26 H 6.813607 6.405793 7.411107 5.134055 6.151965 27 H 6.506917 5.488003 6.402640 3.937839 4.846955 28 Br 7.550592 6.062401 5.323668 3.538904 2.928062 11 12 13 14 15 11 H 0.000000 12 C 2.164748 0.000000 13 C 2.829947 1.445232 0.000000 14 C 2.898612 2.594282 1.503149 0.000000 15 H 3.909914 3.489459 2.157996 1.092115 0.000000 16 H 2.351312 2.857477 2.166301 1.090066 1.771402 17 H 3.174588 2.952907 2.118707 1.099192 1.773535 18 H 3.860218 2.130492 1.087921 2.168957 2.463893 19 H 3.083364 1.099398 2.088752 3.493828 4.237857 20 H 2.478781 2.760166 4.140550 4.849195 5.899612 21 H 3.061553 2.782556 4.121101 5.134055 6.036989 22 H 2.590068 1.249527 2.191074 3.073114 4.034175 23 O 3.491481 2.695950 3.568986 4.210441 5.175849 24 C 3.777867 3.471479 3.975834 4.140000 5.063540 25 H 3.793782 4.076080 4.688538 4.669615 5.643854 26 H 4.885969 4.389094 4.760591 4.912730 5.721106 27 H 3.526975 3.284563 3.397971 3.254944 4.107469 28 Br 4.091793 3.107192 2.366662 3.030183 2.993927 16 17 18 19 20 16 H 0.000000 17 H 1.773863 0.000000 18 H 3.078769 2.554471 0.000000 19 H 3.840205 3.906391 2.369394 0.000000 20 H 4.658686 4.918483 4.842297 2.998243 0.000000 21 H 4.961384 5.536684 4.764978 2.524128 1.761949 22 H 3.455235 2.971382 2.570453 1.793366 2.579132 23 O 4.574024 3.778487 3.788650 3.053173 2.774175 24 C 4.487073 3.399353 4.221780 4.105207 3.663492 25 H 4.782104 3.929638 5.112324 4.793830 3.630556 26 H 5.389379 4.062236 4.797403 4.905960 4.645593 27 H 3.668149 2.381595 3.666164 4.094445 4.126404 28 Br 3.233332 4.061225 2.672947 3.172797 5.484164 21 22 23 24 25 21 H 0.000000 22 H 3.216870 0.000000 23 O 3.923784 1.465900 0.000000 24 C 5.023261 2.323206 1.372136 0.000000 25 H 5.223526 3.041337 2.099440 1.120056 0.000000 26 H 5.977986 3.198308 2.092057 1.118921 1.770152 27 H 5.324143 2.377823 2.099904 1.118815 1.774844 28 Br 4.722678 4.259953 5.720693 6.295570 6.930014 26 27 28 26 H 0.000000 27 H 1.756689 0.000000 28 Br 7.111874 5.741609 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 -2.127382 -0.869828 0.260756 2 6 0 -2.888139 -1.879576 -0.606313 3 6 0 -4.188554 -2.369593 0.040317 4 1 0 -4.716493 -3.083100 -0.603533 5 1 0 -3.989645 -2.868212 0.997488 6 1 0 -4.869658 -1.532968 0.240657 7 1 0 -3.115212 -1.423477 -1.581061 8 1 0 -2.239391 -2.742134 -0.819133 9 6 0 -0.801087 -0.406850 -0.353814 10 1 0 -0.152224 -1.276314 -0.542681 11 1 0 -1.011292 0.042051 -1.335117 12 6 0 -0.042786 0.589865 0.521769 13 6 0 1.264497 0.990814 0.053852 14 6 0 1.537037 1.423125 -1.359756 15 1 0 2.608600 1.503412 -1.554744 16 1 0 1.101546 0.743197 -2.092073 17 1 0 1.089057 2.416535 -1.503538 18 1 0 1.835878 1.559797 0.784164 19 1 0 0.029605 0.237497 1.560650 20 1 0 -2.742442 0.021094 0.438872 21 1 0 -1.933046 -1.318598 1.247926 22 1 0 -0.732686 1.615772 0.703076 23 8 0 -1.807873 2.589131 0.916167 24 6 0 -1.798817 3.521114 -0.090850 25 1 0 -2.646145 3.426096 -0.817165 26 1 0 -1.857215 4.578459 0.270533 27 1 0 -0.875915 3.512907 -0.723251 28 35 0 2.655744 -0.917700 0.205823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7875222 0.4052345 0.2893801 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 785.5917953890 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999952 0.006673 0.001376 0.007059 Ang= 1.12 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1924 899. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1789 519. Error on total polarization charges = 0.01218 SCF Done: E(RB3LYP) = -2962.69371885 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879373 0.000008387 -0.001304491 2 6 0.000482490 0.000475250 0.000320266 3 6 0.000084087 0.000022607 -0.000005072 4 1 -0.000063370 0.000021289 -0.000025484 5 1 -0.000023334 0.000039505 0.000044252 6 1 -0.000017535 0.000042188 0.000057675 7 1 -0.000083623 -0.000084535 -0.000067580 8 1 0.000056548 0.000090210 -0.000376705 9 6 0.002131560 0.001833600 0.001100866 10 1 0.000180938 -0.000054526 -0.000061202 11 1 -0.000216931 -0.000018216 0.000311072 12 6 0.000610540 0.001539526 -0.003409776 13 6 0.002520035 -0.004632851 -0.005171555 14 6 -0.001030010 0.002958938 0.000687948 15 1 0.000431935 0.000009315 -0.000577994 16 1 -0.000213830 0.000158391 0.001960567 17 1 -0.000676921 -0.000086648 0.000927145 18 1 -0.000816924 -0.001727525 -0.000669053 19 1 -0.000500537 -0.000928170 0.001478013 20 1 0.001420112 -0.000117591 -0.000053788 21 1 -0.000051904 0.000321214 0.000038830 22 1 -0.001976745 0.003095062 0.007506671 23 8 0.000532495 -0.001531300 -0.001400591 24 6 -0.000009221 -0.000681442 -0.000469552 25 1 -0.001128055 0.000205161 -0.000326086 26 1 0.000869698 0.000008521 -0.000191101 27 1 0.000235833 -0.000703781 0.001329313 28 35 -0.001867960 -0.000262579 -0.001652588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506671 RMS 0.001515712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006091315 RMS 0.001216800 Search for a saddle point. Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04962 -0.00120 0.00074 0.00188 0.00218 Eigenvalues --- 0.00265 0.00287 0.00364 0.00441 0.00628 Eigenvalues --- 0.01063 0.01279 0.01716 0.02342 0.02733 Eigenvalues --- 0.03037 0.03192 0.03569 0.03787 0.03944 Eigenvalues --- 0.03964 0.04001 0.04060 0.04216 0.04400 Eigenvalues --- 0.04712 0.04719 0.05133 0.05739 0.06178 Eigenvalues --- 0.06537 0.06679 0.07047 0.07311 0.07467 Eigenvalues --- 0.07528 0.08049 0.08225 0.09865 0.10872 Eigenvalues --- 0.11284 0.11476 0.11842 0.12486 0.13036 Eigenvalues --- 0.13434 0.13573 0.14004 0.14614 0.16111 Eigenvalues --- 0.16264 0.18547 0.19566 0.22202 0.22717 Eigenvalues --- 0.26178 0.27255 0.27556 0.27759 0.28378 Eigenvalues --- 0.29320 0.30784 0.30861 0.32089 0.32228 Eigenvalues --- 0.32398 0.32834 0.33210 0.33294 0.33325 Eigenvalues --- 0.33428 0.33508 0.33668 0.33696 0.34475 Eigenvalues --- 0.35172 0.38217 0.42407 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72117 -0.46211 -0.38236 0.11375 0.10072 A35 D61 D63 A27 R23 1 0.08506 0.08501 0.07533 0.06870 -0.06739 RFO step: Lambda0=4.208860442D-06 Lambda=-2.60017917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10610359 RMS(Int)= 0.01694505 Iteration 2 RMS(Cart)= 0.01365017 RMS(Int)= 0.00106854 Iteration 3 RMS(Cart)= 0.00037935 RMS(Int)= 0.00102617 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00102617 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89699 -0.00009 0.00000 0.00083 0.00083 2.89781 R2 2.89758 0.00032 0.00000 0.00132 0.00132 2.89889 R3 2.07334 0.00061 0.00000 0.00179 0.00179 2.07513 R4 2.08184 -0.00029 0.00000 -0.00097 -0.00097 2.08087 R5 2.89648 0.00000 0.00000 -0.00056 -0.00056 2.89592 R6 2.07846 -0.00005 0.00000 -0.00014 -0.00014 2.07832 R7 2.07885 -0.00021 0.00000 -0.00049 -0.00049 2.07836 R8 2.07212 -0.00003 0.00000 -0.00001 -0.00001 2.07211 R9 2.07385 -0.00006 0.00000 -0.00029 -0.00029 2.07356 R10 2.07352 0.00002 0.00000 0.00007 0.00007 2.07359 R11 2.08098 -0.00007 0.00000 0.00166 0.00166 2.08264 R12 2.07754 0.00022 0.00000 0.00108 0.00108 2.07863 R13 2.88770 -0.00014 0.00000 0.00689 0.00689 2.89459 R14 2.73109 0.00368 0.00000 0.00794 0.00952 2.74061 R15 2.07756 -0.00031 0.00000 -0.00094 -0.00094 2.07662 R16 2.36126 -0.00163 0.00000 -0.02592 -0.02502 2.33624 R17 2.84054 0.00391 0.00000 0.02585 0.02646 2.86700 R18 2.05587 0.00078 0.00000 -0.00008 -0.00008 2.05579 R19 4.47234 0.00009 0.00000 -0.02284 -0.02300 4.44935 R20 2.06380 -0.00012 0.00000 -0.00057 -0.00057 2.06322 R21 2.05993 0.00121 0.00000 0.00846 0.00839 2.06831 R22 2.07717 -0.00097 0.00000 -0.00522 -0.00572 2.07146 R23 6.11011 0.00071 0.00000 -0.04374 -0.04342 6.06670 R24 4.50056 -0.00056 0.00000 -0.03409 -0.03553 4.46503 R25 2.77015 -0.00111 0.00000 0.01076 0.01192 2.78207 R26 2.59296 -0.00082 0.00000 -0.00512 -0.00573 2.58723 R27 2.11660 -0.00034 0.00000 0.00162 0.00162 2.11822 R28 2.11445 0.00033 0.00000 -0.00070 -0.00070 2.11375 R29 2.11425 -0.00063 0.00000 -0.00809 -0.00975 2.10450 A1 1.98387 -0.00018 0.00000 -0.00106 -0.00106 1.98281 A2 1.92675 -0.00053 0.00000 -0.00254 -0.00254 1.92420 A3 1.90291 0.00032 0.00000 0.00268 0.00268 1.90559 A4 1.88051 0.00082 0.00000 0.00739 0.00740 1.88790 A5 1.90664 -0.00010 0.00000 -0.00198 -0.00197 1.90467 A6 1.85897 -0.00034 0.00000 -0.00479 -0.00479 1.85418 A7 1.97468 0.00043 0.00000 0.00370 0.00370 1.97837 A8 1.90770 -0.00010 0.00000 -0.00221 -0.00221 1.90549 A9 1.91051 -0.00039 0.00000 -0.00201 -0.00202 1.90850 A10 1.90847 -0.00015 0.00000 -0.00084 -0.00084 1.90764 A11 1.90846 0.00011 0.00000 0.00146 0.00146 1.90992 A12 1.84985 0.00009 0.00000 -0.00036 -0.00037 1.84949 A13 1.94851 -0.00011 0.00000 -0.00182 -0.00182 1.94670 A14 1.93846 0.00005 0.00000 0.00139 0.00139 1.93985 A15 1.93897 0.00001 0.00000 -0.00010 -0.00010 1.93886 A16 1.87942 0.00003 0.00000 0.00016 0.00016 1.87958 A17 1.88019 0.00001 0.00000 -0.00050 -0.00050 1.87969 A18 1.87516 0.00002 0.00000 0.00092 0.00092 1.87608 A19 1.91772 0.00095 0.00000 -0.00091 -0.00082 1.91691 A20 1.89195 0.00077 0.00000 0.00834 0.00833 1.90027 A21 1.97852 -0.00302 0.00000 -0.02406 -0.02404 1.95448 A22 1.85664 -0.00049 0.00000 -0.00125 -0.00131 1.85532 A23 1.89744 0.00110 0.00000 0.01582 0.01577 1.91321 A24 1.91771 0.00084 0.00000 0.00331 0.00329 1.92100 A25 2.03120 0.00602 0.00000 0.04116 0.04050 2.07170 A26 1.94450 -0.00143 0.00000 -0.01404 -0.01443 1.93007 A27 1.92269 -0.00609 0.00000 -0.07755 -0.07827 1.84442 A28 1.91272 -0.00216 0.00000 0.00927 0.00896 1.92168 A29 1.89508 0.00105 0.00000 0.01336 0.01538 1.91046 A30 1.73391 0.00190 0.00000 0.02463 0.02348 1.75739 A31 2.15110 -0.00297 0.00000 -0.04508 -0.04422 2.10688 A32 1.98540 0.00095 0.00000 0.01535 0.01532 2.00072 A33 1.86213 0.00405 0.00000 0.05392 0.05388 1.91601 A34 1.96672 0.00146 0.00000 0.02525 0.02494 1.99166 A35 1.75761 -0.00146 0.00000 -0.01044 -0.01031 1.74730 A36 1.64076 -0.00162 0.00000 -0.03596 -0.03589 1.60487 A37 1.94652 -0.00042 0.00000 -0.00618 -0.00566 1.94087 A38 1.96055 0.00011 0.00000 -0.00961 -0.01003 1.95052 A39 1.88499 0.00082 0.00000 0.01624 0.01551 1.90049 A40 1.89431 0.00010 0.00000 0.00891 0.00876 1.90307 A41 1.88608 -0.00016 0.00000 0.00082 0.00088 1.88697 A42 1.88917 -0.00046 0.00000 -0.01009 -0.00931 1.87986 A43 1.21421 -0.00060 0.00000 0.00736 0.00738 1.22159 A44 2.35952 -0.00017 0.00000 0.02104 0.01662 2.37614 A45 2.90113 -0.00022 0.00000 0.01595 0.01615 2.91728 A46 1.91716 -0.00021 0.00000 -0.02925 -0.03342 1.88374 A47 1.99687 0.00096 0.00000 0.01651 0.01771 2.01458 A48 1.98719 -0.00070 0.00000 -0.00532 -0.00368 1.98351 A49 1.99906 0.00006 0.00000 -0.01657 -0.02231 1.97675 A50 1.82360 -0.00006 0.00000 -0.00177 -0.00185 1.82175 A51 1.83058 -0.00127 0.00000 -0.00886 -0.00728 1.82330 A52 1.80549 0.00095 0.00000 0.01682 0.01875 1.82424 A53 2.62430 0.00078 0.00000 -0.00969 -0.01700 2.60729 A54 0.73409 0.00091 0.00000 0.01031 0.01027 0.74435 D1 3.10803 -0.00006 0.00000 0.00418 0.00418 3.11220 D2 -1.04407 -0.00004 0.00000 0.00402 0.00401 -1.04006 D3 0.97492 -0.00021 0.00000 0.00122 0.00122 0.97614 D4 -1.05988 0.00048 0.00000 0.01115 0.01115 -1.04873 D5 1.07121 0.00050 0.00000 0.01099 0.01099 1.08219 D6 3.09019 0.00033 0.00000 0.00819 0.00819 3.09839 D7 0.97652 -0.00005 0.00000 0.00548 0.00548 0.98199 D8 3.10760 -0.00002 0.00000 0.00532 0.00531 3.11292 D9 -1.15659 -0.00019 0.00000 0.00252 0.00252 -1.15407 D10 -1.00583 -0.00046 0.00000 -0.05033 -0.05030 -1.05613 D11 1.01641 -0.00010 0.00000 -0.04762 -0.04761 0.96879 D12 -3.13266 -0.00049 0.00000 -0.05341 -0.05344 3.09708 D13 3.13643 -0.00026 0.00000 -0.05176 -0.05173 3.08470 D14 -1.12452 0.00011 0.00000 -0.04905 -0.04904 -1.17357 D15 1.00959 -0.00028 0.00000 -0.05483 -0.05487 0.95472 D16 1.12362 -0.00025 0.00000 -0.04905 -0.04902 1.07459 D17 -3.13734 0.00012 0.00000 -0.04634 -0.04634 3.09951 D18 -1.00322 -0.00027 0.00000 -0.05213 -0.05216 -1.05538 D19 3.13300 0.00005 0.00000 -0.00127 -0.00127 3.13172 D20 -1.05231 0.00005 0.00000 -0.00135 -0.00135 -1.05366 D21 1.03379 0.00011 0.00000 0.00066 0.00066 1.03445 D22 1.00234 -0.00000 0.00000 -0.00035 -0.00035 1.00200 D23 3.10022 -0.00000 0.00000 -0.00042 -0.00042 3.09979 D24 -1.09686 0.00006 0.00000 0.00159 0.00159 -1.09527 D25 -1.01593 -0.00008 0.00000 -0.00026 -0.00026 -1.01618 D26 1.08195 -0.00009 0.00000 -0.00034 -0.00033 1.08161 D27 -3.11513 -0.00003 0.00000 0.00168 0.00168 -3.11346 D28 3.06109 0.00025 0.00000 -0.02287 -0.02313 3.03796 D29 0.85116 -0.00058 0.00000 -0.05843 -0.05813 0.79303 D30 -1.05573 0.00121 0.00000 -0.03835 -0.03853 -1.09426 D31 0.92297 0.00027 0.00000 -0.01694 -0.01709 0.90587 D32 -1.28696 -0.00055 0.00000 -0.05250 -0.05210 -1.33906 D33 3.08934 0.00123 0.00000 -0.03242 -0.03250 3.05684 D34 -1.10236 -0.00023 0.00000 -0.02626 -0.02648 -1.12884 D35 2.97090 -0.00106 0.00000 -0.06182 -0.06149 2.90941 D36 1.06401 0.00073 0.00000 -0.04174 -0.04188 1.02212 D37 0.83133 -0.00176 0.00000 -0.05210 -0.05276 0.77856 D38 -2.96636 -0.00197 0.00000 -0.04784 -0.04811 -3.01447 D39 -1.18224 -0.00138 0.00000 -0.05575 -0.05526 -1.23750 D40 3.05699 -0.00069 0.00000 -0.02914 -0.02961 3.02737 D41 -0.74071 -0.00090 0.00000 -0.02489 -0.02495 -0.76566 D42 1.04341 -0.00032 0.00000 -0.03279 -0.03210 1.01131 D43 -1.34915 0.00102 0.00000 0.01012 0.00984 -1.33931 D44 1.13634 0.00080 0.00000 0.01437 0.01450 1.15084 D45 2.92046 0.00139 0.00000 0.00647 0.00735 2.92781 D46 0.61694 -0.00211 0.00000 0.17771 0.17724 0.79418 D47 2.86001 0.00202 0.00000 0.18454 0.18417 3.04418 D48 -1.42573 0.00083 0.00000 0.21019 0.21057 -1.21516 D49 -2.95558 -0.00146 0.00000 -0.04306 -0.04285 -2.99843 D50 -0.82444 -0.00156 0.00000 -0.04294 -0.04278 -0.86721 D51 1.25765 -0.00153 0.00000 -0.05062 -0.05033 1.20732 D52 0.83598 -0.00110 0.00000 -0.04438 -0.04449 0.79149 D53 2.96713 -0.00121 0.00000 -0.04426 -0.04442 2.92270 D54 -1.23397 -0.00118 0.00000 -0.05193 -0.05198 -1.28595 D55 -0.89158 0.00099 0.00000 -0.00609 -0.00575 -0.89733 D56 1.23957 0.00088 0.00000 -0.00597 -0.00568 1.23388 D57 -2.96153 0.00091 0.00000 -0.01365 -0.01324 -2.97477 D58 1.80844 -0.00209 0.00000 -0.03195 -0.03144 1.77700 D59 -0.45583 0.00013 0.00000 -0.00085 -0.00099 -0.45682 D60 -2.44546 -0.00075 0.00000 -0.01662 -0.01705 -2.46251 D61 -0.81217 -0.00075 0.00000 0.00081 0.00086 -0.81131 D62 1.34835 -0.00115 0.00000 -0.00719 -0.00690 1.34146 D63 -2.89181 -0.00153 0.00000 -0.00689 -0.00623 -2.89805 D64 -0.62241 -0.00051 0.00000 0.08427 0.08550 -0.53691 D65 -2.73052 -0.00039 0.00000 0.08189 0.08280 -2.64773 D66 1.50435 -0.00017 0.00000 0.07634 0.07698 1.58133 D67 0.68996 0.00084 0.00000 0.00491 0.00532 0.69527 D68 0.06684 -0.00067 0.00000 -0.29988 -0.29867 -0.23183 D69 -2.12465 -0.00093 0.00000 -0.08824 -0.08836 -2.21301 D70 1.88409 -0.00048 0.00000 -0.16929 -0.17031 1.71378 D71 -2.30347 -0.00035 0.00000 -0.16305 -0.16190 -2.46537 D72 -0.23041 0.00042 0.00000 -0.15719 -0.15651 -0.38692 D73 0.31495 -0.00005 0.00000 0.29738 0.29693 0.61187 D74 -1.88870 -0.00036 0.00000 0.29392 0.29431 -1.59438 D75 2.48776 -0.00021 0.00000 0.29279 0.29209 2.77985 Item Value Threshold Converged? Maximum Force 0.006091 0.000015 NO RMS Force 0.001217 0.000010 NO Maximum Displacement 0.552384 0.000060 NO RMS Displacement 0.113185 0.000040 NO Predicted change in Energy=-2.096607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060019 0.093847 -0.001717 2 6 0 0.031556 0.084794 1.528977 3 6 0 1.464292 -0.067778 2.050902 4 1 0 1.496353 -0.060564 3.146925 5 1 0 1.911337 -1.010243 1.710417 6 1 0 2.103905 0.748869 1.693079 7 1 0 -0.401330 1.016179 1.922292 8 1 0 -0.591328 -0.729835 1.926473 9 6 0 -1.495689 0.205190 -0.530582 10 1 0 -2.090403 -0.654535 -0.181610 11 1 0 -1.965493 1.101209 -0.098899 12 6 0 -1.539569 0.273953 -2.060158 13 6 0 -2.829972 0.250105 -2.721653 14 6 0 -3.980011 1.095663 -2.207656 15 1 0 -4.910321 0.853550 -2.725299 16 1 0 -4.127250 0.968586 -1.130570 17 1 0 -3.753119 2.152341 -2.390780 18 1 0 -2.782356 0.176556 -3.805997 19 1 0 -0.875503 -0.483012 -2.500159 20 1 0 0.521930 0.929656 -0.412329 21 1 0 0.399939 -0.825182 -0.397134 22 1 0 -0.939383 1.310805 -2.365316 23 8 0 -0.003974 2.438585 -2.508576 24 6 0 -0.710132 3.597490 -2.327697 25 1 0 -0.644624 4.045961 -1.302501 26 1 0 -0.398201 4.424555 -3.013130 27 1 0 -1.802348 3.480078 -2.510748 28 35 0 -3.780253 -1.896202 -2.537333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533458 0.000000 3 C 2.561814 1.532454 0.000000 4 H 3.515691 2.187354 1.096516 0.000000 5 H 2.834900 2.183026 1.097278 1.771344 0.000000 6 H 2.825589 2.182328 1.097295 1.771431 1.769706 7 H 2.160787 1.099802 2.161492 2.502059 3.082159 8 H 2.163021 1.099822 2.163186 2.509151 2.527576 9 C 1.534029 2.566857 3.937011 4.748368 4.255252 10 H 2.171382 2.824080 4.238425 4.929175 4.440745 11 H 2.157558 2.769708 4.213265 4.885639 4.770918 12 C 2.541395 3.922513 5.103017 6.036758 5.270213 13 C 3.885243 5.126746 6.427988 7.297521 6.611484 14 C 4.608268 5.574670 7.009232 7.745899 7.382012 15 H 5.614310 6.565972 8.018518 8.738655 8.347713 16 H 4.310667 5.014972 6.516223 7.140100 6.960711 17 H 4.856337 5.827778 7.202697 7.944814 7.675142 18 H 4.678729 6.032285 7.238576 8.167417 7.339623 19 H 2.690723 4.168824 5.134122 6.139521 5.076750 20 H 1.098109 2.173229 2.819650 3.820775 3.193698 21 H 1.101149 2.161866 2.774777 3.787759 2.600065 22 H 2.800155 4.196587 5.213552 6.180474 5.488667 23 O 3.432969 4.673695 5.406154 6.362501 5.776048 24 C 4.255391 5.269067 6.110192 6.944165 6.664058 25 H 4.201548 4.915824 5.711014 6.422205 6.416838 26 H 5.285642 6.296741 7.020994 7.851872 7.561937 27 H 4.560428 5.586638 6.638288 7.444920 7.195322 28 Br 4.922376 5.915159 7.204185 7.970127 7.156989 6 7 8 9 10 6 H 0.000000 7 H 2.529861 0.000000 8 H 3.083070 1.756326 0.000000 9 C 4.265833 2.805694 2.780154 0.000000 10 H 4.803772 3.173430 2.587839 1.102086 0.000000 11 H 4.460418 2.557157 3.056662 1.099962 1.762124 12 C 5.252356 4.207898 4.219003 1.531750 2.166669 13 C 6.639410 5.296357 5.251370 2.565760 2.795918 14 C 7.235332 5.465322 5.648596 3.126879 3.276991 15 H 8.290500 6.477465 6.542155 4.110580 4.086149 16 H 6.844601 4.817128 4.973217 2.804973 2.771965 17 H 7.276838 5.579243 6.078037 3.513933 3.940001 18 H 7.378545 6.259996 6.203496 3.519187 3.782287 19 H 5.289390 4.693665 4.442606 2.176577 2.623180 20 H 2.639710 2.512041 3.076239 2.147003 3.063850 21 H 3.122519 3.067960 2.528013 2.161684 2.505469 22 H 5.103719 4.331269 4.764956 2.213168 3.155311 23 O 4.995217 4.670516 5.482110 3.335525 4.397198 24 C 5.674513 4.982062 6.069417 3.918473 4.958887 25 H 5.234379 4.431485 5.765183 4.008952 5.043941 26 H 6.474535 5.997952 7.141758 5.017028 6.056254 27 H 6.355350 5.261701 6.235292 3.839269 4.754249 28 Br 7.714668 6.307721 5.608495 3.696232 3.153848 11 12 13 14 15 11 H 0.000000 12 C 2.170784 0.000000 13 C 2.889730 1.450270 0.000000 14 C 2.916362 2.579286 1.517152 0.000000 15 H 3.953647 3.484295 2.166105 1.091811 0.000000 16 H 2.398985 2.835973 2.175015 1.094505 1.780335 17 H 3.090825 2.921892 2.140135 1.096167 1.771405 18 H 3.907022 2.145217 1.087878 2.198597 2.480819 19 H 3.076343 1.098900 2.099159 3.495102 4.256389 20 H 2.512955 2.719387 4.126744 4.849559 5.904657 21 H 3.065158 2.781266 4.122130 5.113863 6.036336 22 H 2.496694 1.236287 2.196905 3.052304 4.013355 23 O 3.382702 2.691609 3.580658 4.207476 5.160576 24 C 3.574199 3.435905 3.981697 4.118938 5.032780 25 H 3.444549 3.950065 4.604157 4.544047 5.514708 26 H 4.689752 4.408896 4.839887 4.955771 5.761436 27 H 3.391556 3.248279 3.396059 3.243380 4.074822 28 Br 4.268932 3.155619 2.354493 3.016595 2.978845 16 17 18 19 20 16 H 0.000000 17 H 1.769005 0.000000 18 H 3.097411 2.617048 0.000000 19 H 3.815334 3.903552 2.403400 0.000000 20 H 4.704494 4.866751 4.796087 2.882271 0.000000 21 H 4.924527 5.485267 4.769783 2.483253 1.759138 22 H 3.435726 2.936995 2.599737 1.800013 2.468779 23 O 4.589249 3.761901 3.810444 3.048830 2.635848 24 C 4.474477 3.369303 4.264068 4.087492 3.507700 25 H 4.650643 3.799064 5.080323 4.690340 3.444504 26 H 5.421583 4.099481 4.935415 4.957335 4.452542 27 H 3.690210 2.362792 3.681215 4.070042 4.038599 28 Br 3.210357 4.051285 2.627096 3.230489 5.568653 21 22 23 24 25 21 H 0.000000 22 H 3.198432 0.000000 23 O 3.908133 1.472209 0.000000 24 C 4.951703 2.298456 1.369101 0.000000 25 H 5.063480 2.949158 2.109196 1.120913 0.000000 26 H 5.919476 3.226140 2.086640 1.118550 1.769268 27 H 5.277565 2.339146 2.078187 1.113655 1.766468 28 Br 4.816798 4.287777 5.749042 6.296844 6.831272 26 27 28 26 H 0.000000 27 H 1.765234 0.000000 28 Br 7.184471 5.728630 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 -2.146907 -0.885110 0.277726 2 6 0 -3.011342 -1.777558 -0.621040 3 6 0 -4.286895 -2.277365 0.065673 4 1 0 -4.886617 -2.903447 -0.605670 5 1 0 -4.049608 -2.874444 0.955174 6 1 0 -4.915535 -1.438388 0.389687 7 1 0 -3.282170 -1.220650 -1.529923 8 1 0 -2.416727 -2.638580 -0.959690 9 6 0 -0.848394 -0.414819 -0.390058 10 1 0 -0.230623 -1.286229 -0.661347 11 1 0 -1.097091 0.093087 -1.333507 12 6 0 -0.044873 0.523237 0.515847 13 6 0 1.271088 0.951811 0.082424 14 6 0 1.506575 1.406839 -1.345597 15 1 0 2.570158 1.555618 -1.542336 16 1 0 1.106041 0.691407 -2.070629 17 1 0 0.993927 2.362951 -1.502518 18 1 0 1.833002 1.512843 0.826046 19 1 0 0.005768 0.123456 1.538193 20 1 0 -2.713013 0.002891 0.588888 21 1 0 -1.900267 -1.432142 1.201010 22 1 0 -0.763290 1.513774 0.692254 23 8 0 -1.853614 2.467872 0.953575 24 6 0 -1.904677 3.347025 -0.094719 25 1 0 -2.675805 3.120171 -0.875964 26 1 0 -2.122562 4.400081 0.213100 27 1 0 -0.947357 3.413683 -0.659806 28 35 0 2.774664 -0.856669 0.193340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8527757 0.3801228 0.2843022 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 783.2947686910 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.003935 -0.003066 -0.004691 Ang= -0.78 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= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1509 491. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1675 747. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69470787 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027334 0.000344248 0.000375406 2 6 -0.000009545 0.000200285 -0.000094644 3 6 -0.000000426 0.000075262 0.000008814 4 1 0.000026687 -0.000031879 -0.000008864 5 1 0.000020294 -0.000019462 -0.000035598 6 1 -0.000002548 -0.000021360 -0.000021373 7 1 -0.000069505 -0.000047330 -0.000005201 8 1 0.000090615 -0.000117336 0.000036550 9 6 -0.001135951 -0.000754212 -0.000765307 10 1 0.000168602 -0.000209950 -0.000076949 11 1 0.000289152 -0.000271994 -0.000062530 12 6 0.000746506 -0.001121281 -0.001913417 13 6 -0.001027597 0.001984651 0.003771684 14 6 0.001759182 -0.001769298 -0.001147958 15 1 -0.000246929 0.000087358 0.000304860 16 1 -0.000307606 -0.000537844 -0.001184757 17 1 0.000702467 0.001138700 -0.000232771 18 1 -0.000310596 0.000438114 0.000420686 19 1 -0.000221296 -0.000262009 -0.000004286 20 1 -0.000525904 0.000311049 -0.000137293 21 1 -0.000144956 -0.000250308 0.000208863 22 1 -0.000648776 0.002026363 0.000519275 23 8 0.002970590 -0.002139118 -0.000102299 24 6 -0.000122687 -0.000161322 0.000058926 25 1 0.000342071 -0.000287457 0.000088742 26 1 -0.000033240 -0.000177271 -0.000253305 27 1 -0.003001319 0.001687840 -0.000183172 28 35 0.000665381 -0.000114440 0.000435918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771684 RMS 0.000921065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236478 RMS 0.000558749 Search for a saddle point. Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04961 -0.00003 0.00058 0.00155 0.00218 Eigenvalues --- 0.00266 0.00293 0.00366 0.00478 0.00633 Eigenvalues --- 0.00988 0.01257 0.01690 0.02343 0.02754 Eigenvalues --- 0.03048 0.03204 0.03580 0.03791 0.03946 Eigenvalues --- 0.03967 0.04004 0.04061 0.04226 0.04418 Eigenvalues --- 0.04713 0.04719 0.05141 0.05792 0.06306 Eigenvalues --- 0.06706 0.06802 0.07047 0.07310 0.07467 Eigenvalues --- 0.07585 0.08059 0.08229 0.09871 0.10865 Eigenvalues --- 0.11345 0.11513 0.11877 0.12486 0.13089 Eigenvalues --- 0.13436 0.13571 0.14000 0.14608 0.16112 Eigenvalues --- 0.16265 0.18672 0.19572 0.22286 0.22741 Eigenvalues --- 0.26206 0.27255 0.27558 0.27759 0.28379 Eigenvalues --- 0.29321 0.30838 0.30864 0.32090 0.32228 Eigenvalues --- 0.32399 0.32838 0.33211 0.33294 0.33325 Eigenvalues --- 0.33431 0.33509 0.33677 0.33699 0.34475 Eigenvalues --- 0.35173 0.38313 0.42429 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72099 -0.46175 -0.38247 0.11447 0.10128 A35 D61 D63 A27 R23 1 0.08546 0.08540 0.07587 0.06921 -0.06647 RFO step: Lambda0=7.383373214D-06 Lambda=-8.62374107D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07423361 RMS(Int)= 0.00240244 Iteration 2 RMS(Cart)= 0.00616882 RMS(Int)= 0.00035192 Iteration 3 RMS(Cart)= 0.00003389 RMS(Int)= 0.00035090 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00035090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 -0.00012 0.00000 -0.00107 -0.00107 2.89674 R2 2.89889 -0.00046 0.00000 0.00032 0.00032 2.89921 R3 2.07513 0.00001 0.00000 0.00029 0.00029 2.07541 R4 2.08087 0.00007 0.00000 0.00050 0.00050 2.08137 R5 2.89592 0.00003 0.00000 0.00036 0.00036 2.89628 R6 2.07832 -0.00001 0.00000 0.00000 0.00000 2.07833 R7 2.07836 0.00005 0.00000 0.00030 0.00030 2.07866 R8 2.07211 -0.00001 0.00000 -0.00001 -0.00001 2.07211 R9 2.07356 0.00004 0.00000 0.00019 0.00019 2.07374 R10 2.07359 -0.00001 0.00000 -0.00002 -0.00002 2.07356 R11 2.08264 0.00005 0.00000 -0.00045 -0.00045 2.08219 R12 2.07863 -0.00037 0.00000 -0.00112 -0.00112 2.07751 R13 2.89459 -0.00059 0.00000 -0.00260 -0.00260 2.89199 R14 2.74061 -0.00170 0.00000 -0.00448 -0.00423 2.73638 R15 2.07662 0.00005 0.00000 -0.00039 -0.00039 2.07623 R16 2.33624 0.00076 0.00000 0.00488 0.00509 2.34134 R17 2.86700 -0.00212 0.00000 -0.01238 -0.01279 2.85421 R18 2.05579 -0.00046 0.00000 -0.00019 -0.00019 2.05560 R19 4.44935 0.00019 0.00000 -0.02789 -0.02789 4.42146 R20 2.06322 0.00005 0.00000 0.00090 0.00090 2.06413 R21 2.06831 -0.00059 0.00000 -0.00435 -0.00437 2.06395 R22 2.07146 0.00122 0.00000 0.00526 0.00503 2.07649 R23 6.06670 -0.00049 0.00000 -0.04451 -0.04435 6.02235 R24 4.46503 -0.00045 0.00000 -0.04156 -0.04180 4.42323 R25 2.78207 -0.00037 0.00000 -0.01540 -0.01515 2.76692 R26 2.58723 0.00195 0.00000 0.00644 0.00659 2.59381 R27 2.11822 -0.00001 0.00000 -0.00101 -0.00101 2.11721 R28 2.11375 0.00001 0.00000 -0.00117 -0.00117 2.11258 R29 2.10450 0.00224 0.00000 0.01338 0.01318 2.11768 A1 1.98281 0.00066 0.00000 0.00575 0.00575 1.98856 A2 1.92420 0.00005 0.00000 0.00331 0.00332 1.92753 A3 1.90559 -0.00033 0.00000 -0.00239 -0.00240 1.90319 A4 1.88790 -0.00068 0.00000 -0.00960 -0.00960 1.87830 A5 1.90467 -0.00003 0.00000 0.00150 0.00150 1.90616 A6 1.85418 0.00031 0.00000 0.00113 0.00113 1.85531 A7 1.97837 -0.00025 0.00000 -0.00255 -0.00255 1.97582 A8 1.90549 0.00008 0.00000 0.00117 0.00117 1.90666 A9 1.90850 0.00010 0.00000 0.00121 0.00121 1.90971 A10 1.90764 0.00009 0.00000 0.00069 0.00069 1.90833 A11 1.90992 0.00002 0.00000 -0.00070 -0.00070 1.90922 A12 1.84949 -0.00003 0.00000 0.00037 0.00036 1.84985 A13 1.94670 0.00006 0.00000 0.00129 0.00129 1.94799 A14 1.93985 -0.00002 0.00000 -0.00038 -0.00038 1.93947 A15 1.93886 -0.00002 0.00000 -0.00063 -0.00063 1.93823 A16 1.87958 -0.00002 0.00000 -0.00018 -0.00018 1.87940 A17 1.87969 -0.00000 0.00000 0.00046 0.00046 1.88015 A18 1.87608 -0.00001 0.00000 -0.00059 -0.00059 1.87549 A19 1.91691 0.00022 0.00000 0.00778 0.00778 1.92468 A20 1.90027 -0.00047 0.00000 -0.00777 -0.00778 1.89249 A21 1.95448 0.00015 0.00000 -0.00181 -0.00184 1.95264 A22 1.85532 0.00012 0.00000 0.00077 0.00079 1.85612 A23 1.91321 -0.00008 0.00000 0.00340 0.00339 1.91660 A24 1.92100 0.00007 0.00000 -0.00227 -0.00231 1.91869 A25 2.07170 -0.00193 0.00000 -0.01360 -0.01407 2.05763 A26 1.93007 0.00047 0.00000 -0.00006 0.00011 1.93018 A27 1.84442 0.00110 0.00000 0.01517 0.01415 1.85857 A28 1.92168 0.00067 0.00000 0.00492 0.00487 1.92655 A29 1.91046 0.00043 0.00000 -0.00825 -0.00690 1.90355 A30 1.75739 -0.00049 0.00000 0.00498 0.00503 1.76241 A31 2.10688 0.00130 0.00000 0.00904 0.00883 2.11571 A32 2.00072 -0.00025 0.00000 -0.00585 -0.00560 1.99512 A33 1.91601 -0.00150 0.00000 -0.01009 -0.01021 1.90580 A34 1.99166 -0.00087 0.00000 -0.01563 -0.01571 1.97595 A35 1.74730 0.00072 0.00000 0.01539 0.01527 1.76257 A36 1.60487 0.00033 0.00000 0.01266 0.01282 1.61769 A37 1.94087 0.00019 0.00000 0.00310 0.00344 1.94430 A38 1.95052 -0.00019 0.00000 0.00875 0.00830 1.95882 A39 1.90049 0.00025 0.00000 -0.00484 -0.00541 1.89508 A40 1.90307 -0.00015 0.00000 -0.01068 -0.01070 1.89237 A41 1.88697 -0.00007 0.00000 0.00209 0.00186 1.88883 A42 1.87986 -0.00004 0.00000 0.00141 0.00239 1.88225 A43 1.22159 0.00041 0.00000 0.02108 0.02064 1.24222 A44 2.37614 -0.00023 0.00000 0.05882 0.05846 2.43460 A45 2.91728 -0.00051 0.00000 0.00313 0.00120 2.91848 A46 1.88374 -0.00114 0.00000 -0.00536 -0.00517 1.87858 A47 2.01458 -0.00082 0.00000 -0.00611 -0.00633 2.00825 A48 1.98351 -0.00047 0.00000 -0.00630 -0.00609 1.97742 A49 1.97675 0.00160 0.00000 0.02020 0.02018 1.99692 A50 1.82175 0.00028 0.00000 0.00217 0.00214 1.82389 A51 1.82330 -0.00014 0.00000 -0.00217 -0.00181 1.82149 A52 1.82424 -0.00050 0.00000 -0.00903 -0.00936 1.81488 A53 2.60729 -0.00179 0.00000 -0.06359 -0.06304 2.54425 A54 0.74435 -0.00050 0.00000 0.00621 0.00599 0.75034 D1 3.11220 0.00021 0.00000 0.02452 0.02452 3.13672 D2 -1.04006 0.00022 0.00000 0.02453 0.02453 -1.01553 D3 0.97614 0.00028 0.00000 0.02629 0.02629 1.00242 D4 -1.04873 -0.00017 0.00000 0.01855 0.01856 -1.03018 D5 1.08219 -0.00017 0.00000 0.01856 0.01856 1.10076 D6 3.09839 -0.00010 0.00000 0.02032 0.02032 3.11871 D7 0.98199 0.00004 0.00000 0.02041 0.02041 1.00241 D8 3.11292 0.00005 0.00000 0.02042 0.02042 3.13334 D9 -1.15407 0.00011 0.00000 0.02218 0.02218 -1.13189 D10 -1.05613 0.00004 0.00000 -0.03095 -0.03095 -1.08708 D11 0.96879 0.00003 0.00000 -0.03011 -0.03013 0.93866 D12 3.09708 -0.00011 0.00000 -0.03952 -0.03952 3.05756 D13 3.08470 0.00002 0.00000 -0.03203 -0.03202 3.05268 D14 -1.17357 0.00002 0.00000 -0.03120 -0.03120 -1.20477 D15 0.95472 -0.00013 0.00000 -0.04060 -0.04059 0.91414 D16 1.07459 0.00004 0.00000 -0.02900 -0.02899 1.04560 D17 3.09951 0.00004 0.00000 -0.02816 -0.02817 3.07134 D18 -1.05538 -0.00011 0.00000 -0.03757 -0.03756 -1.09294 D19 3.13172 0.00002 0.00000 0.00363 0.00363 3.13535 D20 -1.05366 0.00003 0.00000 0.00403 0.00403 -1.04964 D21 1.03445 -0.00001 0.00000 0.00261 0.00261 1.03706 D22 1.00200 0.00003 0.00000 0.00336 0.00336 1.00535 D23 3.09979 0.00003 0.00000 0.00375 0.00375 3.10355 D24 -1.09527 -0.00000 0.00000 0.00234 0.00234 -1.09294 D25 -1.01618 -0.00001 0.00000 0.00292 0.00292 -1.01326 D26 1.08161 0.00000 0.00000 0.00332 0.00332 1.08493 D27 -3.11346 -0.00004 0.00000 0.00190 0.00190 -3.11156 D28 3.03796 0.00038 0.00000 0.08842 0.08816 3.12612 D29 0.79303 0.00071 0.00000 0.09376 0.09375 0.88678 D30 -1.09426 0.00054 0.00000 0.08068 0.08094 -1.01331 D31 0.90587 0.00006 0.00000 0.07736 0.07710 0.98298 D32 -1.33906 0.00038 0.00000 0.08270 0.08269 -1.25637 D33 3.05684 0.00022 0.00000 0.06962 0.06989 3.12673 D34 -1.12884 -0.00007 0.00000 0.07575 0.07550 -1.05335 D35 2.90941 0.00025 0.00000 0.08109 0.08108 2.99049 D36 1.02212 0.00009 0.00000 0.06801 0.06828 1.09040 D37 0.77856 0.00054 0.00000 0.04544 0.04544 0.82400 D38 -3.01447 0.00046 0.00000 0.01997 0.02010 -2.99437 D39 -1.23750 -0.00007 0.00000 0.02689 0.02728 -1.21022 D40 3.02737 0.00013 0.00000 0.03788 0.03769 3.06506 D41 -0.76566 0.00005 0.00000 0.01240 0.01236 -0.75331 D42 1.01131 -0.00048 0.00000 0.01932 0.01953 1.03084 D43 -1.33931 0.00011 0.00000 0.04199 0.04249 -1.29682 D44 1.15084 0.00003 0.00000 0.01652 0.01716 1.16800 D45 2.92781 -0.00050 0.00000 0.02344 0.02434 2.95215 D46 0.79418 0.00069 0.00000 0.21343 0.21364 1.00782 D47 3.04418 -0.00067 0.00000 0.20154 0.20128 -3.03772 D48 -1.21516 0.00000 0.00000 0.20636 0.20654 -1.00862 D49 -2.99843 0.00041 0.00000 -0.04995 -0.04953 -3.04796 D50 -0.86721 0.00021 0.00000 -0.05531 -0.05499 -0.92220 D51 1.20732 0.00021 0.00000 -0.05134 -0.05047 1.15685 D52 0.79149 0.00027 0.00000 -0.02791 -0.02781 0.76367 D53 2.92270 0.00008 0.00000 -0.03326 -0.03327 2.88943 D54 -1.28595 0.00008 0.00000 -0.02930 -0.02875 -1.31470 D55 -0.89733 -0.00024 0.00000 -0.04572 -0.04544 -0.94277 D56 1.23388 -0.00043 0.00000 -0.05108 -0.05089 1.18299 D57 -2.97477 -0.00043 0.00000 -0.04711 -0.04638 -3.02114 D58 1.77700 0.00107 0.00000 0.02595 0.02586 1.80285 D59 -0.45682 -0.00013 0.00000 0.01125 0.01157 -0.44525 D60 -2.46251 0.00060 0.00000 0.02269 0.02284 -2.43968 D61 -0.81131 0.00032 0.00000 0.02869 0.02902 -0.78229 D62 1.34146 0.00033 0.00000 0.03101 0.03139 1.37285 D63 -2.89805 0.00015 0.00000 0.02855 0.02919 -2.86886 D64 -0.53691 0.00022 0.00000 0.05997 0.06077 -0.47614 D65 -2.64773 -0.00012 0.00000 0.05782 0.05869 -2.58904 D66 1.58133 0.00011 0.00000 0.06855 0.06904 1.65037 D67 0.69527 -0.00039 0.00000 -0.02964 -0.02943 0.66584 D68 -0.23183 0.00036 0.00000 -0.03671 -0.03689 -0.26871 D69 -2.21301 -0.00064 0.00000 -0.19560 -0.19496 -2.40797 D70 1.71378 0.00051 0.00000 -0.03834 -0.03890 1.67487 D71 -2.46537 -0.00013 0.00000 -0.04531 -0.04581 -2.51118 D72 -0.38692 0.00005 0.00000 -0.04688 -0.04775 -0.43466 D73 0.61187 -0.00008 0.00000 0.00954 0.00911 0.62098 D74 -1.59438 0.00004 0.00000 0.00593 0.00544 -1.58895 D75 2.77985 -0.00004 0.00000 0.00763 0.00713 2.78698 Item Value Threshold Converged? Maximum Force 0.002236 0.000015 NO RMS Force 0.000559 0.000010 NO Maximum Displacement 0.301568 0.000060 NO RMS Displacement 0.074335 0.000040 NO Predicted change in Energy=-5.592635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077879 0.082661 -0.009978 2 6 0 0.018385 0.069944 1.519834 3 6 0 1.461859 0.036022 2.033867 4 1 0 1.500383 0.033915 3.129700 5 1 0 1.986648 -0.860492 1.680179 6 1 0 2.026382 0.908452 1.681432 7 1 0 -0.490842 0.957719 1.922464 8 1 0 -0.529990 -0.798517 1.913556 9 6 0 -1.516270 0.109779 -0.542946 10 1 0 -2.056063 -0.798912 -0.231534 11 1 0 -2.042706 0.956467 -0.079694 12 6 0 -1.557282 0.240777 -2.067152 13 6 0 -2.854249 0.259429 -2.710828 14 6 0 -3.971900 1.134484 -2.194702 15 1 0 -4.902290 0.954475 -2.737903 16 1 0 -4.158754 0.980890 -1.129628 17 1 0 -3.688020 2.186223 -2.338530 18 1 0 -2.816053 0.208665 -3.796750 19 1 0 -0.907583 -0.510296 -2.537159 20 1 0 0.445062 0.957110 -0.419913 21 1 0 0.440304 -0.803073 -0.410069 22 1 0 -0.951634 1.284842 -2.346786 23 8 0 0.010496 2.374958 -2.519421 24 6 0 -0.655532 3.555514 -2.303337 25 1 0 -0.565327 3.968313 -1.265692 26 1 0 -0.309103 4.386368 -2.966240 27 1 0 -1.759789 3.504761 -2.487317 28 35 0 -3.830222 -1.859854 -2.536225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532890 0.000000 3 C 2.559350 1.532645 0.000000 4 H 3.514380 2.188444 1.096512 0.000000 5 H 2.829919 2.182999 1.097377 1.771307 0.000000 6 H 2.823245 2.182032 1.097283 1.771714 1.769390 7 H 2.161156 1.099803 2.162170 2.505157 3.082620 8 H 2.163530 1.099980 2.162960 2.508857 2.528196 9 C 1.534196 2.571344 3.938865 4.753344 4.260768 10 H 2.177033 2.850532 4.266724 4.963850 4.472354 11 H 2.151497 2.755450 4.194798 4.868756 4.757539 12 C 2.538818 3.921527 5.096616 6.033190 5.273966 13 C 3.877379 5.117268 6.418009 7.288721 6.630947 14 C 4.587238 5.554583 6.972314 7.714039 7.382339 15 H 5.610399 6.566868 8.007231 8.733294 8.382781 16 H 4.325965 5.029707 6.518571 7.145941 7.003690 17 H 4.783330 5.753524 7.089604 7.839228 7.591729 18 H 4.674731 6.026553 7.233701 8.163202 7.362457 19 H 2.725188 4.201581 5.177547 6.181242 5.126904 20 H 1.098260 2.175255 2.811284 3.816509 3.176562 21 H 1.101413 2.159792 2.778575 3.788705 2.600695 22 H 2.769360 4.167452 5.155058 6.129364 5.427007 23 O 3.399962 4.650670 5.320668 6.293871 5.657734 24 C 4.201652 5.217278 5.973400 6.824040 6.507735 25 H 4.112507 4.826712 5.519011 6.250289 6.205488 26 H 5.226360 6.234069 6.860239 7.705749 7.374904 27 H 4.547175 5.569302 6.546165 7.363856 7.103468 28 Br 4.922943 5.915024 7.244737 8.006523 7.253466 6 7 8 9 10 6 H 0.000000 7 H 2.529217 0.000000 8 H 3.082639 1.756695 0.000000 9 C 4.258652 2.801562 2.798598 0.000000 10 H 4.820881 3.189887 2.632549 1.101850 0.000000 11 H 4.434111 2.533164 3.056357 1.099371 1.761985 12 C 5.228797 4.191460 4.240459 1.530375 2.167770 13 C 6.598010 5.247923 5.282647 2.551921 2.811421 14 C 7.145271 5.394448 5.697458 3.131843 3.355962 15 H 8.218220 6.417157 6.620125 4.122679 4.178188 16 H 6.794352 4.771727 5.059168 2.843546 2.897512 17 H 7.102618 5.466922 6.079643 3.500320 4.001718 18 H 7.345022 6.219091 6.232824 3.505204 3.782005 19 H 5.330807 4.713488 4.475993 2.175288 2.591951 20 H 2.630322 2.522428 3.078641 2.140077 3.061818 21 H 3.133582 3.067268 2.518080 2.163131 2.502747 22 H 5.023623 4.306487 4.761164 2.225630 3.167978 23 O 4.884834 4.689376 5.478536 3.371722 4.424765 24 C 5.484340 4.963170 6.062634 3.963955 5.021442 25 H 4.976469 4.385608 5.729880 4.039176 5.100805 26 H 6.257095 5.973950 7.123498 5.061504 6.116994 27 H 6.201160 5.248221 6.276806 3.919922 4.868053 28 Br 7.729939 6.242602 5.640791 3.634142 3.095939 11 12 13 14 15 11 H 0.000000 12 C 2.167449 0.000000 13 C 2.840305 1.448030 0.000000 14 C 2.868230 2.577860 1.510381 0.000000 15 H 3.904267 3.485448 2.162936 1.092289 0.000000 16 H 2.362333 2.862582 2.173116 1.092194 1.772030 17 H 3.053146 2.898008 2.132209 1.098831 1.775149 18 H 3.869597 2.139403 1.087778 2.181669 2.455560 19 H 3.078803 1.098692 2.100511 3.494655 4.259523 20 H 2.510924 2.689965 4.076826 4.763496 5.828144 21 H 3.061122 2.797480 4.156499 5.138734 6.086961 22 H 2.537316 1.238983 2.191790 3.027829 3.983692 23 O 3.489989 2.686486 3.566352 4.183743 5.118689 24 C 3.691055 3.443315 3.983037 4.107492 4.998921 25 H 3.558153 3.939650 4.591667 4.527515 5.482689 26 H 4.806428 4.421791 4.855371 4.958438 5.738240 27 H 3.517172 3.297142 3.432198 3.255345 4.054882 28 Br 4.142635 3.130325 2.339737 3.017079 3.018352 16 17 18 19 20 16 H 0.000000 17 H 1.770837 0.000000 18 H 3.084269 2.607195 0.000000 19 H 3.843811 3.878336 2.397025 0.000000 20 H 4.658260 4.719553 4.753742 2.909580 0.000000 21 H 4.985140 5.449579 4.805942 2.535158 1.760217 22 H 3.443759 2.881035 2.595498 1.805741 2.402292 23 O 4.610596 3.707744 3.783355 3.027850 2.570423 24 C 4.503204 3.327489 4.254354 4.080319 3.392682 25 H 4.675032 3.752071 5.060333 4.668158 3.286879 26 H 5.458043 4.080654 4.942444 4.951727 4.337321 27 H 3.737416 2.340674 3.700616 4.104804 3.952981 28 Br 3.186890 4.053398 2.626068 3.219181 5.540046 21 22 23 24 25 21 H 0.000000 22 H 3.169819 0.000000 23 O 3.838487 1.464189 0.000000 24 C 4.876740 2.290309 1.372588 0.000000 25 H 4.950708 2.918735 2.107650 1.120378 0.000000 26 H 5.833174 3.227388 2.085080 1.117932 1.769825 27 H 5.264296 2.366623 2.100333 1.120629 1.770308 28 Br 4.886176 4.267466 5.717082 6.281648 6.800097 26 27 28 26 H 0.000000 27 H 1.763828 0.000000 28 Br 7.183208 5.750493 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 -2.137513 -0.889184 0.283083 2 6 0 -2.996708 -1.796172 -0.605123 3 6 0 -4.330839 -2.185696 0.040914 4 1 0 -4.926375 -2.828400 -0.618333 5 1 0 -4.171344 -2.729022 0.980911 6 1 0 -4.931156 -1.296805 0.272263 7 1 0 -3.189611 -1.289157 -1.561831 8 1 0 -2.431514 -2.706628 -0.853282 9 6 0 -0.794580 -0.494350 -0.344927 10 1 0 -0.176601 -1.389781 -0.519226 11 1 0 -0.989039 -0.055286 -1.333878 12 6 0 -0.028470 0.502919 0.527184 13 6 0 1.269291 0.949392 0.065372 14 6 0 1.478875 1.406054 -1.358982 15 1 0 2.531759 1.617014 -1.559051 16 1 0 1.130654 0.668133 -2.085001 17 1 0 0.906932 2.330739 -1.517944 18 1 0 1.823991 1.540132 0.791041 19 1 0 0.037676 0.140038 1.562107 20 1 0 -2.677716 0.036681 0.522098 21 1 0 -1.953479 -1.396410 1.243272 22 1 0 -0.768083 1.486768 0.668926 23 8 0 -1.849287 2.430200 0.960105 24 6 0 -1.948774 3.290250 -0.104983 25 1 0 -2.723987 3.015770 -0.865872 26 1 0 -2.207693 4.335942 0.193783 27 1 0 -1.004910 3.403943 -0.698282 28 35 0 2.784203 -0.829273 0.190921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8770532 0.3779786 0.2857243 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 785.3512715150 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002574 -0.000030 -0.001683 Ang= 0.35 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= 14244123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1255. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1611 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2169 2019. Error on total polarization charges = 0.01218 SCF Done: E(RB3LYP) = -2962.69507472 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151290 0.000105001 -0.000045380 2 6 -0.000046507 -0.000106769 -0.000008620 3 6 -0.000006505 0.000000167 0.000004847 4 1 -0.000010137 -0.000008736 0.000010639 5 1 -0.000011383 -0.000004213 0.000006633 6 1 -0.000010278 -0.000007698 0.000013157 7 1 0.000000404 0.000016663 0.000002293 8 1 -0.000014700 0.000005196 0.000033447 9 6 0.000769135 0.000426276 0.000264733 10 1 0.000029465 -0.000050428 -0.000136622 11 1 -0.000315239 0.000032016 0.000079539 12 6 0.000172362 -0.000454456 0.000504115 13 6 0.000157140 -0.000575351 -0.000879738 14 6 -0.000854397 0.001015320 -0.000152779 15 1 0.000123933 0.000060421 -0.000291251 16 1 0.000203270 -0.000294068 0.000609153 17 1 -0.000219225 -0.000433986 0.000100434 18 1 0.000048017 -0.000184382 -0.000134829 19 1 -0.000288132 -0.000252704 -0.000147467 20 1 0.000298436 -0.000176601 0.000324091 21 1 -0.000011251 -0.000015045 -0.000043582 22 1 -0.000021485 0.000113924 0.000219722 23 8 -0.000488410 0.000725494 0.000054981 24 6 -0.000446484 0.000348244 -0.000527342 25 1 -0.000115080 -0.000033254 -0.000152148 26 1 0.000193035 0.000013348 0.000002336 27 1 0.001024816 -0.000185771 0.000380261 28 35 -0.000312092 -0.000078612 -0.000090625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024816 RMS 0.000319464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047521 RMS 0.000261448 Search for a saddle point. Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04963 0.00020 0.00051 0.00194 0.00218 Eigenvalues --- 0.00265 0.00289 0.00367 0.00483 0.00635 Eigenvalues --- 0.00973 0.01249 0.01695 0.02344 0.02758 Eigenvalues --- 0.03062 0.03214 0.03592 0.03831 0.03949 Eigenvalues --- 0.03970 0.04009 0.04063 0.04266 0.04412 Eigenvalues --- 0.04713 0.04719 0.05134 0.05803 0.06340 Eigenvalues --- 0.06700 0.07042 0.07112 0.07311 0.07471 Eigenvalues --- 0.07720 0.08068 0.08235 0.09875 0.10881 Eigenvalues --- 0.11359 0.11540 0.11905 0.12486 0.13101 Eigenvalues --- 0.13438 0.13571 0.13989 0.14618 0.16114 Eigenvalues --- 0.16283 0.18662 0.19579 0.22340 0.22757 Eigenvalues --- 0.26212 0.27257 0.27564 0.27759 0.28378 Eigenvalues --- 0.29324 0.30862 0.30935 0.32091 0.32228 Eigenvalues --- 0.32400 0.32840 0.33212 0.33295 0.33325 Eigenvalues --- 0.33434 0.33509 0.33689 0.33705 0.34475 Eigenvalues --- 0.35174 0.38362 0.42447 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72080 0.46178 0.38319 -0.11491 -0.10182 A35 D61 D63 A27 R23 1 -0.08609 -0.08368 -0.07585 -0.06888 0.06576 RFO step: Lambda0=3.396511748D-08 Lambda=-1.58424576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05814611 RMS(Int)= 0.00165713 Iteration 2 RMS(Cart)= 0.00236015 RMS(Int)= 0.00037806 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00037805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89674 0.00005 0.00000 0.00052 0.00052 2.89726 R2 2.89921 0.00043 0.00000 0.00019 0.00019 2.89940 R3 2.07541 -0.00012 0.00000 -0.00043 -0.00043 2.07498 R4 2.08137 0.00002 0.00000 -0.00005 -0.00005 2.08132 R5 2.89628 -0.00002 0.00000 -0.00013 -0.00013 2.89615 R6 2.07833 0.00001 0.00000 0.00001 0.00001 2.07833 R7 2.07866 0.00001 0.00000 -0.00008 -0.00008 2.07858 R8 2.07211 0.00001 0.00000 -0.00001 -0.00001 2.07210 R9 2.07374 -0.00000 0.00000 -0.00003 -0.00003 2.07371 R10 2.07356 -0.00002 0.00000 -0.00005 -0.00005 2.07351 R11 2.08219 -0.00001 0.00000 0.00027 0.00027 2.08246 R12 2.07751 0.00021 0.00000 0.00061 0.00061 2.07812 R13 2.89199 0.00050 0.00000 0.00127 0.00127 2.89326 R14 2.73638 0.00101 0.00000 0.00239 0.00264 2.73902 R15 2.07623 0.00006 0.00000 0.00022 0.00022 2.07644 R16 2.34134 0.00067 0.00000 0.00958 0.00970 2.35104 R17 2.85421 0.00078 0.00000 0.00311 0.00338 2.85759 R18 2.05560 0.00014 0.00000 0.00038 0.00038 2.05598 R19 4.42146 0.00014 0.00000 0.00533 0.00530 4.42676 R20 2.06413 0.00003 0.00000 -0.00021 -0.00021 2.06391 R21 2.06395 0.00053 0.00000 0.00192 0.00187 2.06582 R22 2.07649 -0.00028 0.00000 -0.00220 -0.00221 2.07428 R23 6.02235 0.00007 0.00000 0.01996 0.02006 6.04241 R24 4.42323 0.00024 0.00000 -0.02317 -0.02342 4.39981 R25 2.76692 0.00055 0.00000 0.00214 0.00232 2.76924 R26 2.59381 -0.00029 0.00000 0.00030 0.00002 2.59383 R27 2.11721 -0.00017 0.00000 -0.00050 -0.00050 2.11671 R28 2.11258 0.00007 0.00000 0.00086 0.00086 2.11344 R29 2.11768 -0.00089 0.00000 -0.00462 -0.00495 2.11274 A1 1.98856 -0.00043 0.00000 -0.00369 -0.00369 1.98487 A2 1.92753 -0.00012 0.00000 -0.00239 -0.00239 1.92514 A3 1.90319 0.00015 0.00000 -0.00020 -0.00021 1.90298 A4 1.87830 0.00053 0.00000 0.00876 0.00876 1.88706 A5 1.90616 -0.00000 0.00000 -0.00168 -0.00169 1.90447 A6 1.85531 -0.00010 0.00000 -0.00056 -0.00056 1.85475 A7 1.97582 0.00007 0.00000 0.00064 0.00064 1.97646 A8 1.90666 -0.00003 0.00000 -0.00012 -0.00012 1.90654 A9 1.90971 0.00000 0.00000 -0.00059 -0.00059 1.90911 A10 1.90833 -0.00001 0.00000 0.00013 0.00013 1.90846 A11 1.90922 -0.00005 0.00000 -0.00010 -0.00010 1.90912 A12 1.84985 0.00001 0.00000 0.00000 0.00000 1.84986 A13 1.94799 -0.00001 0.00000 -0.00038 -0.00038 1.94761 A14 1.93947 -0.00001 0.00000 -0.00019 -0.00019 1.93928 A15 1.93823 0.00001 0.00000 0.00045 0.00045 1.93868 A16 1.87940 0.00000 0.00000 -0.00001 -0.00001 1.87940 A17 1.88015 0.00000 0.00000 -0.00005 -0.00005 1.88010 A18 1.87549 0.00001 0.00000 0.00019 0.00019 1.87567 A19 1.92468 -0.00043 0.00000 -0.00644 -0.00642 1.91826 A20 1.89249 -0.00006 0.00000 0.00423 0.00419 1.89669 A21 1.95264 0.00105 0.00000 0.00804 0.00801 1.96065 A22 1.85612 0.00013 0.00000 -0.00130 -0.00129 1.85483 A23 1.91660 -0.00049 0.00000 -0.00651 -0.00650 1.91010 A24 1.91869 -0.00024 0.00000 0.00166 0.00161 1.92030 A25 2.05763 0.00059 0.00000 0.00353 0.00295 2.06058 A26 1.93018 -0.00017 0.00000 -0.00069 -0.00059 1.92959 A27 1.85857 -0.00007 0.00000 0.00565 0.00530 1.86387 A28 1.92655 -0.00035 0.00000 -0.00576 -0.00549 1.92106 A29 1.90355 -0.00042 0.00000 -0.00498 -0.00433 1.89923 A30 1.76241 0.00038 0.00000 0.00245 0.00242 1.76483 A31 2.11571 -0.00015 0.00000 0.00172 0.00148 2.11719 A32 1.99512 0.00004 0.00000 -0.00272 -0.00248 1.99264 A33 1.90580 0.00037 0.00000 0.00076 0.00077 1.90657 A34 1.97595 0.00007 0.00000 0.00228 0.00231 1.97826 A35 1.76257 -0.00021 0.00000 -0.00109 -0.00109 1.76148 A36 1.61769 -0.00009 0.00000 -0.00185 -0.00186 1.61583 A37 1.94430 0.00003 0.00000 -0.00243 -0.00225 1.94206 A38 1.95882 -0.00028 0.00000 -0.00090 -0.00102 1.95780 A39 1.89508 -0.00007 0.00000 0.00135 0.00105 1.89613 A40 1.89237 0.00018 0.00000 0.00406 0.00401 1.89637 A41 1.88883 -0.00017 0.00000 -0.00310 -0.00320 1.88563 A42 1.88225 0.00032 0.00000 0.00100 0.00139 1.88364 A43 1.24222 0.00005 0.00000 -0.00702 -0.00700 1.23522 A44 2.43460 0.00036 0.00000 -0.01276 -0.01357 2.42103 A45 2.91848 0.00060 0.00000 -0.00016 -0.00044 2.91804 A46 1.87858 0.00065 0.00000 0.00398 0.00182 1.88039 A47 2.00825 0.00006 0.00000 -0.00154 -0.00132 2.00693 A48 1.97742 0.00004 0.00000 0.00086 0.00158 1.97900 A49 1.99692 -0.00032 0.00000 0.00101 -0.00096 1.99597 A50 1.82389 -0.00002 0.00000 -0.00027 -0.00030 1.82360 A51 1.82149 -0.00000 0.00000 -0.00728 -0.00618 1.81531 A52 1.81488 0.00028 0.00000 0.00742 0.00748 1.82236 A53 2.54425 0.00040 0.00000 0.05070 0.04940 2.59366 A54 0.75034 0.00015 0.00000 -0.00238 -0.00239 0.74795 D1 3.13672 -0.00019 0.00000 -0.01282 -0.01282 3.12390 D2 -1.01553 -0.00017 0.00000 -0.01230 -0.01230 -1.02783 D3 1.00242 -0.00018 0.00000 -0.01270 -0.01269 0.98973 D4 -1.03018 0.00011 0.00000 -0.00580 -0.00580 -1.03598 D5 1.10076 0.00012 0.00000 -0.00528 -0.00528 1.09548 D6 3.11871 0.00011 0.00000 -0.00567 -0.00567 3.11304 D7 1.00241 0.00000 0.00000 -0.00796 -0.00796 0.99444 D8 3.13334 0.00002 0.00000 -0.00744 -0.00744 3.12590 D9 -1.13189 0.00001 0.00000 -0.00783 -0.00784 -1.13973 D10 -1.08708 0.00003 0.00000 0.01905 0.01905 -1.06803 D11 0.93866 -0.00008 0.00000 0.01636 0.01635 0.95500 D12 3.05756 0.00024 0.00000 0.02640 0.02641 3.08397 D13 3.05268 0.00008 0.00000 0.01814 0.01814 3.07082 D14 -1.20477 -0.00003 0.00000 0.01545 0.01544 -1.18933 D15 0.91414 0.00029 0.00000 0.02549 0.02551 0.93964 D16 1.04560 -0.00008 0.00000 0.01499 0.01500 1.06060 D17 3.07134 -0.00019 0.00000 0.01231 0.01230 3.08364 D18 -1.09294 0.00013 0.00000 0.02235 0.02236 -1.07058 D19 3.13535 0.00000 0.00000 0.00030 0.00030 3.13565 D20 -1.04964 -0.00001 0.00000 -0.00010 -0.00010 -1.04973 D21 1.03706 -0.00000 0.00000 0.00031 0.00031 1.03737 D22 1.00535 -0.00000 0.00000 -0.00008 -0.00008 1.00528 D23 3.10355 -0.00002 0.00000 -0.00047 -0.00047 3.10307 D24 -1.09294 -0.00001 0.00000 -0.00007 -0.00007 -1.09301 D25 -1.01326 0.00002 0.00000 -0.00010 -0.00010 -1.01336 D26 1.08493 0.00001 0.00000 -0.00050 -0.00050 1.08444 D27 -3.11156 0.00002 0.00000 -0.00009 -0.00009 -3.11164 D28 3.12612 -0.00027 0.00000 -0.01458 -0.01466 3.11146 D29 0.88678 -0.00013 0.00000 -0.00875 -0.00881 0.87797 D30 -1.01331 -0.00046 0.00000 -0.01410 -0.01399 -1.02730 D31 0.98298 -0.00008 0.00000 -0.00725 -0.00732 0.97566 D32 -1.25637 0.00005 0.00000 -0.00142 -0.00146 -1.25783 D33 3.12673 -0.00028 0.00000 -0.00676 -0.00664 3.12008 D34 -1.05335 0.00018 0.00000 -0.00282 -0.00289 -1.05624 D35 2.99049 0.00032 0.00000 0.00300 0.00297 2.99346 D36 1.09040 -0.00002 0.00000 -0.00234 -0.00222 1.08819 D37 0.82400 0.00010 0.00000 0.00865 0.00857 0.83258 D38 -2.99437 0.00006 0.00000 0.01131 0.01131 -2.98306 D39 -1.21022 0.00017 0.00000 0.00829 0.00838 -1.20183 D40 3.06506 0.00005 0.00000 0.00521 0.00503 3.07009 D41 -0.75331 0.00001 0.00000 0.00788 0.00776 -0.74554 D42 1.03084 0.00012 0.00000 0.00486 0.00484 1.03568 D43 -1.29682 0.00010 0.00000 0.00260 0.00290 -1.29392 D44 1.16800 0.00007 0.00000 0.00526 0.00563 1.17363 D45 2.95215 0.00017 0.00000 0.00225 0.00270 2.95485 D46 1.00782 -0.00024 0.00000 0.07020 0.06985 1.07767 D47 -3.03772 0.00018 0.00000 0.07516 0.07426 -2.96346 D48 -1.00862 -0.00019 0.00000 0.06792 0.06757 -0.94105 D49 -3.04796 -0.00014 0.00000 0.00963 0.00984 -3.03812 D50 -0.92220 -0.00009 0.00000 0.01249 0.01268 -0.90953 D51 1.15685 0.00009 0.00000 0.01406 0.01446 1.17131 D52 0.76367 -0.00010 0.00000 0.00875 0.00881 0.77248 D53 2.88943 -0.00005 0.00000 0.01161 0.01165 2.90108 D54 -1.31470 0.00013 0.00000 0.01318 0.01343 -1.30127 D55 -0.94277 0.00008 0.00000 0.01073 0.01081 -0.93196 D56 1.18299 0.00013 0.00000 0.01359 0.01364 1.19663 D57 -3.02114 0.00031 0.00000 0.01516 0.01543 -3.00571 D58 1.80285 -0.00023 0.00000 -0.00113 -0.00139 1.80146 D59 -0.44525 -0.00012 0.00000 -0.00291 -0.00289 -0.44814 D60 -2.43968 -0.00014 0.00000 -0.00467 -0.00468 -2.44436 D61 -0.78229 -0.00010 0.00000 -0.00601 -0.00596 -0.78825 D62 1.37285 -0.00012 0.00000 -0.00681 -0.00665 1.36620 D63 -2.86886 -0.00005 0.00000 -0.00779 -0.00755 -2.87641 D64 -0.47614 0.00019 0.00000 0.00771 0.00814 -0.46801 D65 -2.58904 0.00029 0.00000 0.01168 0.01212 -2.57692 D66 1.65037 -0.00000 0.00000 0.00801 0.00835 1.65872 D67 0.66584 0.00023 0.00000 0.00696 0.00707 0.67291 D68 -0.26871 -0.00024 0.00000 0.04994 0.04966 -0.21905 D69 -2.40797 -0.00022 0.00000 -0.13690 -0.13797 -2.54594 D70 1.67487 -0.00020 0.00000 0.09261 0.09152 1.76639 D71 -2.51118 -0.00014 0.00000 0.09174 0.09135 -2.41983 D72 -0.43466 0.00002 0.00000 0.10299 0.10178 -0.33288 D73 0.62098 -0.00025 0.00000 -0.12987 -0.13048 0.49050 D74 -1.58895 -0.00011 0.00000 -0.12305 -0.12354 -1.71249 D75 2.78698 -0.00019 0.00000 -0.12285 -0.12368 2.66329 Item Value Threshold Converged? Maximum Force 0.001048 0.000015 NO RMS Force 0.000261 0.000010 NO Maximum Displacement 0.346809 0.000060 NO RMS Displacement 0.058668 0.000040 NO Predicted change in Energy=-8.842437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063298 0.090693 0.012739 2 6 0 0.019047 0.028614 1.542431 3 6 0 1.457233 -0.028682 2.068864 4 1 0 1.484686 -0.066276 3.164383 5 1 0 1.981158 -0.916061 1.691686 6 1 0 2.029384 0.851781 1.750437 7 1 0 -0.490287 0.905275 1.968602 8 1 0 -0.536816 -0.849535 1.902616 9 6 0 -1.499018 0.123587 -0.527354 10 1 0 -2.033259 -0.792906 -0.229002 11 1 0 -2.034004 0.959927 -0.054436 12 6 0 -1.544398 0.266755 -2.051016 13 6 0 -2.841903 0.272663 -2.696987 14 6 0 -3.971769 1.136104 -2.182658 15 1 0 -4.899948 0.937218 -2.722822 16 1 0 -4.150429 0.988504 -1.114321 17 1 0 -3.706944 2.189885 -2.338460 18 1 0 -2.799155 0.220360 -3.782866 19 1 0 -0.889133 -0.475220 -2.527959 20 1 0 0.462749 0.978936 -0.361385 21 1 0 0.461591 -0.780010 -0.410842 22 1 0 -0.952196 1.324609 -2.330414 23 8 0 0.001497 2.420480 -2.522718 24 6 0 -0.687035 3.601121 -2.396096 25 1 0 -0.567747 4.114813 -1.407890 26 1 0 -0.389104 4.371840 -3.149763 27 1 0 -1.794071 3.504850 -2.519201 28 35 0 -3.798797 -1.858703 -2.526342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533165 0.000000 3 C 2.560062 1.532578 0.000000 4 H 3.514791 2.188111 1.096508 0.000000 5 H 2.830587 2.182789 1.097361 1.771286 0.000000 6 H 2.824566 2.182275 1.097255 1.771657 1.769476 7 H 2.161311 1.099807 2.162213 2.504860 3.082529 8 H 2.163304 1.099937 2.162792 2.508390 2.527669 9 C 1.534299 2.568570 3.937379 4.750522 4.256364 10 H 2.172541 2.832814 4.248266 4.941558 4.451938 11 H 2.154939 2.762670 4.204104 4.878019 4.763381 12 C 2.546319 3.926059 5.105927 6.040418 5.276023 13 C 3.885405 5.120280 6.425474 7.293142 6.628381 14 C 4.603129 5.570407 6.993299 7.733658 7.393190 15 H 5.620772 6.573770 8.019163 8.742410 8.382848 16 H 4.333701 5.036293 6.527880 7.153628 7.006954 17 H 4.817769 5.797881 7.142498 7.894592 7.631742 18 H 4.680634 6.028086 7.240276 8.166867 7.356192 19 H 2.730825 4.200800 5.180310 6.181021 5.122335 20 H 1.098030 2.173592 2.812544 3.816787 3.179887 21 H 1.101387 2.159860 2.775741 3.786605 2.597733 22 H 2.793394 4.197838 5.195227 6.169744 5.459162 23 O 3.443928 4.716647 5.403719 6.381765 5.728243 24 C 4.302864 5.364080 6.140784 7.006076 6.650876 25 H 4.297231 5.074026 5.775544 6.526842 6.435370 26 H 5.332521 6.406784 7.071606 7.942065 7.551137 27 H 4.589418 5.645216 6.641323 7.470363 7.178327 28 Br 4.919454 5.890061 7.217392 7.969463 7.217216 6 7 8 9 10 6 H 0.000000 7 H 2.529664 0.000000 8 H 3.082696 1.756666 0.000000 9 C 4.262420 2.803279 2.788827 0.000000 10 H 4.809184 3.177113 2.605061 1.101993 0.000000 11 H 4.447515 2.545335 3.057086 1.099694 1.761505 12 C 5.250259 4.204306 4.229956 1.531046 2.163701 13 C 6.621510 5.262891 5.265843 2.555948 2.807186 14 C 7.180802 5.422819 5.694833 3.143202 3.360904 15 H 8.248211 6.438602 6.604853 4.128971 4.174970 16 H 6.812901 4.786228 5.053563 2.850016 2.905103 17 H 7.170430 5.527015 6.105286 3.524859 4.018468 18 H 7.370951 6.235332 6.211888 3.506861 3.774023 19 H 5.346340 4.720584 4.460295 2.175535 2.587499 20 H 2.632548 2.518441 3.077034 2.146555 3.063823 21 H 3.129192 3.067248 2.520662 2.161955 2.501501 22 H 5.076094 4.344046 4.776817 2.234388 3.173090 23 O 4.983271 4.765465 5.528684 3.392453 4.441533 24 C 5.668469 5.133896 6.189493 4.030478 5.080954 25 H 5.231395 4.659167 5.967005 4.191956 5.255779 26 H 6.500143 6.182635 7.267124 5.114351 6.157003 27 H 6.315647 5.347712 6.331968 3.935410 4.875749 28 Br 7.720444 6.228189 5.592371 3.635163 3.087202 11 12 13 14 15 11 H 0.000000 12 C 2.169455 0.000000 13 C 2.847474 1.449425 0.000000 14 C 2.883626 2.581710 1.512171 0.000000 15 H 3.915921 3.487199 2.162834 1.092176 0.000000 16 H 2.367156 2.861768 2.174742 1.093184 1.775298 17 H 3.086793 2.908206 2.133677 1.097662 1.772052 18 H 3.877319 2.139128 1.087978 2.185012 2.459861 19 H 3.080373 1.098806 2.097907 3.495461 4.256712 20 H 2.515623 2.718584 4.107869 4.796529 5.859748 21 H 3.063070 2.794616 4.153029 5.144463 6.086068 22 H 2.546248 1.244115 2.193618 3.029057 3.986076 23 O 3.516944 2.692736 3.567690 4.189523 5.124868 24 C 3.778042 3.460080 3.976509 4.112340 4.995174 25 H 3.732969 4.021817 4.647114 4.589155 5.531196 26 H 4.891615 4.403824 4.798383 4.923491 5.685651 27 H 3.550953 3.281279 3.402439 3.235211 4.034931 28 Br 4.143608 3.134616 2.342539 3.019422 3.011365 16 17 18 19 20 16 H 0.000000 17 H 1.771585 0.000000 18 H 3.088223 2.605652 0.000000 19 H 3.844076 3.883138 2.388892 0.000000 20 H 4.674230 4.770909 4.787691 2.938741 0.000000 21 H 4.989314 5.469248 4.796222 2.529731 1.759642 22 H 3.438102 2.887457 2.596197 1.811736 2.449211 23 O 4.612226 3.720170 3.777850 3.029576 2.638590 24 C 4.523695 3.333881 4.220631 4.083478 3.512536 25 H 4.763991 3.798140 5.078037 4.735636 3.462776 26 H 5.453215 4.053048 4.841895 4.912297 4.473533 27 H 3.722648 2.328279 3.659907 4.081660 4.016173 28 Br 3.197505 4.053987 2.626907 3.221827 5.558778 21 22 23 24 25 21 H 0.000000 22 H 3.180089 0.000000 23 O 3.861973 1.465416 0.000000 24 C 4.945188 2.292844 1.372598 0.000000 25 H 5.100287 2.963797 2.106572 1.120116 0.000000 26 H 5.896348 3.205311 2.086519 1.118384 1.769773 27 H 5.281402 2.344749 2.097603 1.118012 1.763785 28 Br 4.877481 4.274927 5.723081 6.285675 6.882842 26 27 28 26 H 0.000000 27 H 1.767261 0.000000 28 Br 7.129819 5.725965 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 -2.159801 -0.875901 0.275655 2 6 0 -2.997991 -1.814594 -0.600065 3 6 0 -4.327954 -2.217666 0.046097 4 1 0 -4.907411 -2.883202 -0.604765 5 1 0 -4.163104 -2.741298 0.996274 6 1 0 -4.946487 -1.336618 0.258555 7 1 0 -3.195101 -1.328571 -1.566763 8 1 0 -2.414480 -2.718506 -0.828803 9 6 0 -0.814637 -0.484896 -0.350222 10 1 0 -0.199378 -1.385050 -0.510119 11 1 0 -1.000690 -0.057852 -1.346386 12 6 0 -0.040160 0.515047 0.512566 13 6 0 1.267896 0.940355 0.055472 14 6 0 1.494761 1.386933 -1.371329 15 1 0 2.553716 1.570858 -1.565325 16 1 0 1.128524 0.654914 -2.095946 17 1 0 0.950966 2.326159 -1.535653 18 1 0 1.826149 1.524538 0.784019 19 1 0 0.019662 0.162889 1.551691 20 1 0 -2.717763 0.045375 0.489196 21 1 0 -1.978114 -1.359129 1.248555 22 1 0 -0.766060 1.517325 0.640356 23 8 0 -1.823791 2.487169 0.937091 24 6 0 -1.852882 3.400655 -0.086980 25 1 0 -2.668315 3.243090 -0.838580 26 1 0 -1.993433 4.454005 0.261563 27 1 0 -0.920107 3.433299 -0.702461 28 35 0 2.759039 -0.860548 0.199448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459052 0.3824633 0.2847270 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 783.8523481843 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.001460 0.000579 0.005156 Ang= 0.62 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= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1800 185. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 538. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1593 1563. Error on total polarization charges = 0.01218 SCF Done: E(RB3LYP) = -2962.69511121 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075628 -0.000015837 -0.000098738 2 6 0.000006113 0.000017469 0.000017290 3 6 0.000002545 0.000007268 -0.000004096 4 1 -0.000007258 0.000004220 -0.000001635 5 1 -0.000000746 0.000004449 0.000001978 6 1 0.000000772 0.000007991 0.000007647 7 1 -0.000015383 -0.000014581 -0.000000527 8 1 0.000007340 -0.000000604 -0.000022188 9 6 -0.000162473 0.000027380 -0.000112000 10 1 -0.000050442 0.000039452 0.000034729 11 1 0.000074413 0.000008466 -0.000002868 12 6 0.000399072 0.000926981 -0.000160785 13 6 0.000358475 -0.000011512 0.000146251 14 6 -0.000366158 -0.000132324 -0.000222463 15 1 -0.000081431 -0.000120711 0.000040719 16 1 0.000085312 -0.000237588 -0.000112599 17 1 0.000188839 0.000140753 0.000218005 18 1 -0.000169790 0.000037983 0.000067372 19 1 0.000019482 0.000035560 0.000063710 20 1 -0.000177071 0.000212341 -0.000329019 21 1 0.000016088 0.000039749 -0.000017541 22 1 0.000299804 -0.001007151 0.000153131 23 8 -0.000807323 -0.000258079 0.000482085 24 6 0.000781469 0.000022377 0.000447164 25 1 0.000306892 0.000246384 0.000080747 26 1 -0.000425295 0.000002329 -0.000008007 27 1 -0.000072667 -0.000095873 -0.000627848 28 35 -0.000134950 0.000113108 -0.000040514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007151 RMS 0.000257429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266932 RMS 0.000226074 Search for a saddle point. Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04964 -0.00060 0.00066 0.00209 0.00223 Eigenvalues --- 0.00265 0.00284 0.00373 0.00492 0.00636 Eigenvalues --- 0.00998 0.01249 0.01706 0.02343 0.02763 Eigenvalues --- 0.03067 0.03221 0.03598 0.03853 0.03950 Eigenvalues --- 0.03972 0.04011 0.04065 0.04294 0.04417 Eigenvalues --- 0.04713 0.04720 0.05154 0.05797 0.06365 Eigenvalues --- 0.06697 0.07049 0.07199 0.07313 0.07475 Eigenvalues --- 0.07830 0.08079 0.08257 0.09877 0.10903 Eigenvalues --- 0.11361 0.11556 0.11939 0.12486 0.13105 Eigenvalues --- 0.13441 0.13573 0.14001 0.14685 0.16115 Eigenvalues --- 0.16307 0.18664 0.19594 0.22368 0.22767 Eigenvalues --- 0.26232 0.27260 0.27570 0.27760 0.28379 Eigenvalues --- 0.29330 0.30868 0.30913 0.32091 0.32229 Eigenvalues --- 0.32400 0.32841 0.33213 0.33296 0.33325 Eigenvalues --- 0.33435 0.33510 0.33692 0.33713 0.34475 Eigenvalues --- 0.35174 0.38397 0.42455 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72084 0.46154 0.38293 -0.11471 -0.10222 A35 D61 D63 A27 R23 1 -0.08599 -0.08383 -0.07643 -0.06856 0.06528 RFO step: Lambda0=4.941148902D-07 Lambda=-6.89382173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05117539 RMS(Int)= 0.01843593 Iteration 2 RMS(Cart)= 0.01960423 RMS(Int)= 0.00149308 Iteration 3 RMS(Cart)= 0.00057979 RMS(Int)= 0.00143515 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00143515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89726 -0.00003 0.00000 -0.00067 -0.00067 2.89659 R2 2.89940 -0.00036 0.00000 -0.00058 -0.00058 2.89882 R3 2.07498 0.00020 0.00000 0.00068 0.00068 2.07565 R4 2.08132 -0.00002 0.00000 0.00011 0.00011 2.08143 R5 2.89615 0.00001 0.00000 0.00013 0.00013 2.89628 R6 2.07833 -0.00001 0.00000 0.00013 0.00013 2.07846 R7 2.07858 -0.00001 0.00000 0.00002 0.00002 2.07860 R8 2.07210 -0.00001 0.00000 0.00004 0.00004 2.07214 R9 2.07371 -0.00000 0.00000 0.00001 0.00001 2.07372 R10 2.07351 0.00001 0.00000 0.00005 0.00005 2.07356 R11 2.08246 0.00000 0.00000 0.00028 0.00028 2.08274 R12 2.07812 -0.00003 0.00000 -0.00025 -0.00025 2.07787 R13 2.89326 -0.00059 0.00000 -0.00178 -0.00178 2.89148 R14 2.73902 -0.00004 0.00000 -0.00702 -0.00541 2.73360 R15 2.07644 -0.00004 0.00000 -0.00038 -0.00038 2.07606 R16 2.35104 -0.00118 0.00000 -0.01555 -0.01507 2.33596 R17 2.85759 -0.00000 0.00000 -0.00022 0.00113 2.85872 R18 2.05598 -0.00008 0.00000 -0.00066 -0.00066 2.05532 R19 4.42676 0.00008 0.00000 0.01081 0.01077 4.43752 R20 2.06391 0.00007 0.00000 -0.00002 -0.00002 2.06390 R21 2.06582 -0.00003 0.00000 0.00001 -0.00002 2.06580 R22 2.07428 0.00029 0.00000 0.00134 0.00132 2.07560 R23 6.04241 -0.00018 0.00000 -0.00657 -0.00643 6.03598 R24 4.39981 0.00018 0.00000 -0.02943 -0.03064 4.36917 R25 2.76924 -0.00044 0.00000 -0.03420 -0.03338 2.73585 R26 2.59383 -0.00016 0.00000 -0.00068 -0.00194 2.59189 R27 2.11671 0.00022 0.00000 -0.00105 -0.00105 2.11566 R28 2.11344 -0.00011 0.00000 0.00148 0.00148 2.11492 R29 2.11274 0.00030 0.00000 0.00262 0.00088 2.11362 A1 1.98487 0.00026 0.00000 0.00353 0.00353 1.98840 A2 1.92514 0.00016 0.00000 0.00578 0.00579 1.93093 A3 1.90298 -0.00008 0.00000 0.00118 0.00117 1.90415 A4 1.88706 -0.00041 0.00000 -0.01228 -0.01228 1.87478 A5 1.90447 0.00001 0.00000 0.00119 0.00118 1.90565 A6 1.85475 0.00005 0.00000 0.00033 0.00031 1.85506 A7 1.97646 -0.00003 0.00000 -0.00002 -0.00002 1.97644 A8 1.90654 0.00002 0.00000 0.00011 0.00011 1.90665 A9 1.90911 -0.00001 0.00000 0.00053 0.00053 1.90965 A10 1.90846 0.00000 0.00000 -0.00056 -0.00056 1.90790 A11 1.90912 0.00003 0.00000 0.00021 0.00021 1.90933 A12 1.84986 -0.00000 0.00000 -0.00029 -0.00029 1.84956 A13 1.94761 -0.00000 0.00000 0.00017 0.00017 1.94778 A14 1.93928 0.00000 0.00000 0.00018 0.00018 1.93947 A15 1.93868 0.00000 0.00000 -0.00023 -0.00023 1.93845 A16 1.87940 0.00000 0.00000 0.00003 0.00003 1.87943 A17 1.88010 -0.00000 0.00000 -0.00010 -0.00010 1.88000 A18 1.87567 -0.00000 0.00000 -0.00006 -0.00006 1.87561 A19 1.91826 0.00056 0.00000 0.00850 0.00854 1.92680 A20 1.89669 0.00019 0.00000 -0.00130 -0.00136 1.89533 A21 1.96065 -0.00127 0.00000 -0.01494 -0.01496 1.94570 A22 1.85483 -0.00020 0.00000 0.00027 0.00026 1.85509 A23 1.91010 0.00042 0.00000 0.00817 0.00821 1.91831 A24 1.92030 0.00036 0.00000 0.00010 0.00003 1.92033 A25 2.06058 0.00029 0.00000 0.00960 0.00842 2.06900 A26 1.92959 0.00003 0.00000 -0.00085 -0.00074 1.92885 A27 1.86387 -0.00064 0.00000 -0.01647 -0.01719 1.84668 A28 1.92106 -0.00007 0.00000 0.00557 0.00604 1.92710 A29 1.89923 0.00035 0.00000 0.00399 0.00545 1.90468 A30 1.76483 -0.00002 0.00000 -0.00478 -0.00494 1.75989 A31 2.11719 -0.00011 0.00000 -0.00334 -0.00334 2.11384 A32 1.99264 0.00007 0.00000 0.00301 0.00331 1.99595 A33 1.90657 0.00027 0.00000 0.00959 0.00941 1.91598 A34 1.97826 -0.00001 0.00000 0.00212 0.00202 1.98028 A35 1.76148 -0.00011 0.00000 -0.00535 -0.00547 1.75601 A36 1.61583 -0.00010 0.00000 -0.00739 -0.00737 1.60846 A37 1.94206 0.00002 0.00000 -0.00011 0.00050 1.94255 A38 1.95780 -0.00001 0.00000 -0.00310 -0.00360 1.95420 A39 1.89613 -0.00011 0.00000 -0.00320 -0.00370 1.89243 A40 1.89637 -0.00004 0.00000 0.00195 0.00184 1.89822 A41 1.88563 0.00017 0.00000 0.00824 0.00801 1.89364 A42 1.88364 -0.00002 0.00000 -0.00343 -0.00274 1.88090 A43 1.23522 0.00000 0.00000 0.00184 0.00204 1.23726 A44 2.42103 0.00000 0.00000 0.01077 0.00682 2.42785 A45 2.91804 -0.00001 0.00000 0.00964 0.01132 2.92936 A46 1.88039 0.00046 0.00000 0.04018 0.03198 1.91238 A47 2.00693 0.00008 0.00000 -0.00739 -0.00531 2.00162 A48 1.97900 0.00033 0.00000 0.00897 0.01105 1.99006 A49 1.99597 -0.00039 0.00000 0.00432 -0.00413 1.99183 A50 1.82360 -0.00010 0.00000 -0.00115 -0.00125 1.82235 A51 1.81531 0.00039 0.00000 0.00935 0.01261 1.82793 A52 1.82236 -0.00032 0.00000 -0.01523 -0.01339 1.80897 A53 2.59366 -0.00011 0.00000 0.04368 0.03375 2.62740 A54 0.74795 0.00002 0.00000 0.00004 0.00012 0.74807 D1 3.12390 0.00014 0.00000 0.01035 0.01035 3.13425 D2 -1.02783 0.00013 0.00000 0.00969 0.00969 -1.01814 D3 0.98973 0.00013 0.00000 0.00970 0.00970 0.99943 D4 -1.03598 -0.00009 0.00000 0.00118 0.00117 -1.03480 D5 1.09548 -0.00010 0.00000 0.00052 0.00052 1.09599 D6 3.11304 -0.00009 0.00000 0.00052 0.00052 3.11356 D7 0.99444 0.00001 0.00000 0.00554 0.00554 0.99999 D8 3.12590 0.00000 0.00000 0.00488 0.00489 3.13078 D9 -1.13973 0.00000 0.00000 0.00489 0.00489 -1.13484 D10 -1.06803 -0.00005 0.00000 0.00481 0.00480 -1.06323 D11 0.95500 0.00013 0.00000 0.00909 0.00908 0.96408 D12 3.08397 -0.00011 0.00000 -0.00147 -0.00145 3.08253 D13 3.07082 -0.00013 0.00000 0.00404 0.00404 3.07486 D14 -1.18933 0.00004 0.00000 0.00832 0.00831 -1.18102 D15 0.93964 -0.00020 0.00000 -0.00224 -0.00222 0.93743 D16 1.06060 0.00003 0.00000 0.00962 0.00961 1.07021 D17 3.08364 0.00020 0.00000 0.01390 0.01388 3.09752 D18 -1.07058 -0.00004 0.00000 0.00334 0.00336 -1.06722 D19 3.13565 0.00000 0.00000 0.00092 0.00092 3.13657 D20 -1.04973 0.00001 0.00000 0.00119 0.00119 -1.04854 D21 1.03737 0.00001 0.00000 0.00109 0.00109 1.03846 D22 1.00528 0.00000 0.00000 0.00120 0.00120 1.00647 D23 3.10307 0.00001 0.00000 0.00148 0.00148 3.10455 D24 -1.09301 0.00001 0.00000 0.00137 0.00137 -1.09164 D25 -1.01336 -0.00001 0.00000 0.00175 0.00175 -1.01161 D26 1.08444 -0.00001 0.00000 0.00202 0.00202 1.08646 D27 -3.11164 -0.00001 0.00000 0.00192 0.00192 -3.10973 D28 3.11146 0.00029 0.00000 0.04547 0.04527 -3.12646 D29 0.87797 0.00011 0.00000 0.02969 0.02960 0.90757 D30 -1.02730 0.00044 0.00000 0.04388 0.04413 -0.98317 D31 0.97566 0.00014 0.00000 0.03895 0.03877 1.01443 D32 -1.25783 -0.00004 0.00000 0.02317 0.02310 -1.23473 D33 3.12008 0.00029 0.00000 0.03736 0.03763 -3.12547 D34 -1.05624 -0.00007 0.00000 0.03380 0.03362 -1.02262 D35 2.99346 -0.00025 0.00000 0.01803 0.01795 3.01141 D36 1.08819 0.00008 0.00000 0.03222 0.03248 1.12067 D37 0.83258 -0.00026 0.00000 -0.02214 -0.02237 0.81021 D38 -2.98306 -0.00033 0.00000 -0.01846 -0.01842 -3.00148 D39 -1.20183 -0.00027 0.00000 -0.02075 -0.02062 -1.22245 D40 3.07009 -0.00003 0.00000 -0.00949 -0.00992 3.06018 D41 -0.74554 -0.00010 0.00000 -0.00581 -0.00597 -0.75151 D42 1.03568 -0.00003 0.00000 -0.00809 -0.00817 1.02751 D43 -1.29392 0.00010 0.00000 -0.01030 -0.00989 -1.30382 D44 1.17363 0.00003 0.00000 -0.00662 -0.00595 1.16768 D45 2.95485 0.00009 0.00000 -0.00890 -0.00815 2.94670 D46 1.07767 -0.00014 0.00000 -0.00197 -0.00266 1.07500 D47 -2.96346 0.00002 0.00000 0.00147 -0.00025 -2.96371 D48 -0.94105 0.00007 0.00000 0.00700 0.00628 -0.93477 D49 -3.03812 -0.00009 0.00000 -0.00297 -0.00243 -3.04055 D50 -0.90953 -0.00013 0.00000 -0.00274 -0.00226 -0.91178 D51 1.17131 -0.00024 0.00000 -0.01101 -0.01024 1.16107 D52 0.77248 -0.00005 0.00000 -0.00696 -0.00682 0.76566 D53 2.90108 -0.00009 0.00000 -0.00673 -0.00665 2.89443 D54 -1.30127 -0.00020 0.00000 -0.01500 -0.01463 -1.31590 D55 -0.93196 0.00011 0.00000 0.00323 0.00344 -0.92853 D56 1.19663 0.00007 0.00000 0.00346 0.00361 1.20024 D57 -3.00571 -0.00004 0.00000 -0.00480 -0.00437 -3.01008 D58 1.80146 -0.00007 0.00000 -0.00388 -0.00414 1.79732 D59 -0.44814 -0.00001 0.00000 -0.00177 -0.00183 -0.44997 D60 -2.44436 0.00003 0.00000 -0.00150 -0.00151 -2.44586 D61 -0.78825 -0.00009 0.00000 -0.00531 -0.00529 -0.79354 D62 1.36620 -0.00011 0.00000 -0.00615 -0.00578 1.36042 D63 -2.87641 0.00007 0.00000 0.00277 0.00320 -2.87321 D64 -0.46801 -0.00005 0.00000 0.01622 0.01773 -0.45028 D65 -2.57692 -0.00011 0.00000 0.01337 0.01458 -2.56234 D66 1.65872 -0.00015 0.00000 0.00852 0.00960 1.66832 D67 0.67291 0.00005 0.00000 0.00318 0.00362 0.67653 D68 -0.21905 -0.00016 0.00000 0.20910 0.21038 -0.00867 D69 -2.54594 0.00000 0.00000 -0.08091 -0.08311 -2.62905 D70 1.76639 0.00026 0.00000 0.21036 0.20803 1.97443 D71 -2.41983 0.00045 0.00000 0.21021 0.21097 -2.20886 D72 -0.33288 -0.00002 0.00000 0.20005 0.19843 -0.13445 D73 0.49050 0.00009 0.00000 -0.35077 -0.35084 0.13965 D74 -1.71249 -0.00005 0.00000 -0.35110 -0.35082 -2.06330 D75 2.66329 0.00003 0.00000 -0.34781 -0.34912 2.31418 Item Value Threshold Converged? Maximum Force 0.001267 0.000015 NO RMS Force 0.000226 0.000010 NO Maximum Displacement 0.259812 0.000060 NO RMS Displacement 0.060101 0.000040 NO Predicted change in Energy=-3.959050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081821 0.092904 0.014924 2 6 0 0.014226 0.012204 1.542593 3 6 0 1.457442 0.007555 2.058449 4 1 0 1.494682 -0.045646 3.153055 5 1 0 2.015698 -0.850832 1.663820 6 1 0 1.989440 0.916330 1.750025 7 1 0 -0.527574 0.860894 1.985198 8 1 0 -0.502269 -0.893093 1.894103 9 6 0 -1.519831 0.088305 -0.519148 10 1 0 -2.033298 -0.843660 -0.231912 11 1 0 -2.074899 0.906907 -0.038709 12 6 0 -1.553267 0.254288 -2.039858 13 6 0 -2.838265 0.290038 -2.703215 14 6 0 -3.968783 1.143363 -2.171957 15 1 0 -4.891092 0.973213 -2.731623 16 1 0 -4.160576 0.954583 -1.112425 17 1 0 -3.686322 2.199426 -2.278480 18 1 0 -2.783121 0.271600 -3.789287 19 1 0 -0.893463 -0.480029 -2.521901 20 1 0 0.403648 1.005801 -0.355745 21 1 0 0.470791 -0.751690 -0.426059 22 1 0 -0.945377 1.304081 -2.277439 23 8 0 0.003577 2.387102 -2.427537 24 6 0 -0.659623 3.587174 -2.392916 25 1 0 -0.430260 4.222537 -1.500100 26 1 0 -0.447180 4.250552 -3.268892 27 1 0 -1.774192 3.493796 -2.396805 28 35 0 -3.830259 -1.837083 -2.628933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532811 0.000000 3 C 2.559806 1.532645 0.000000 4 H 3.514601 2.188307 1.096531 0.000000 5 H 2.830032 2.182984 1.097366 1.771328 0.000000 6 H 2.824665 2.182189 1.097279 1.771631 1.769459 7 H 2.161131 1.099874 2.161907 2.505040 3.082454 8 H 2.163395 1.099949 2.163017 2.508175 2.528829 9 C 1.533991 2.570972 3.938868 4.752926 4.259964 10 H 2.178610 2.841430 4.260937 4.953935 4.470819 11 H 2.153564 2.768656 4.205275 4.882277 4.766680 12 C 2.532455 3.917855 5.091302 6.028789 5.260801 13 C 3.876226 5.122575 6.419216 7.292668 6.628238 14 C 4.581963 5.562532 6.973543 7.721331 7.382683 15 H 5.607812 6.576823 8.011314 8.743318 8.387539 16 H 4.318524 5.036483 6.520232 7.153791 7.008097 17 H 4.763356 5.751399 7.076125 7.834840 7.573562 18 H 4.669152 6.026722 7.228285 8.160659 7.350163 19 H 2.724426 4.193603 5.171469 6.172281 5.110868 20 H 1.098388 2.177744 2.816968 3.821985 3.181892 21 H 1.101447 2.160457 2.778977 3.789051 2.600800 22 H 2.732693 4.145169 5.123909 6.104582 5.380069 23 O 3.352053 4.626250 5.282048 6.267748 5.592142 24 C 4.282695 5.359358 6.091821 6.971098 6.581060 25 H 4.412548 5.213680 5.830331 6.601109 6.460045 26 H 5.310648 6.428599 7.071857 7.966778 7.511427 27 H 4.499625 5.553268 6.515107 7.349431 7.051790 28 Br 4.976506 5.966703 7.303014 8.061986 7.319538 6 7 8 9 10 6 H 0.000000 7 H 2.528585 0.000000 8 H 3.082756 1.756533 0.000000 9 C 4.260254 2.802360 2.796847 0.000000 10 H 4.817475 3.176207 2.620388 1.102139 0.000000 11 H 4.440554 2.548045 3.073911 1.099560 1.761687 12 C 5.229942 4.197749 4.230499 1.530106 2.169005 13 C 6.597752 5.257983 5.290747 2.559123 2.835591 14 C 7.136800 5.404040 5.718104 3.137243 3.384987 15 H 8.211585 6.426609 6.643960 4.128378 4.209105 16 H 6.783641 4.775223 5.082944 2.841821 2.921350 17 H 7.077391 5.472505 6.091987 3.499395 4.022598 18 H 7.340096 6.227314 6.233756 3.510457 3.802756 19 H 5.339505 4.716556 4.452499 2.174019 2.583699 20 H 2.637615 2.523526 3.080308 2.137351 3.061787 21 H 3.134315 3.067788 2.519919 2.162599 2.513288 22 H 4.998397 4.305932 4.735576 2.213526 3.159199 23 O 4.853746 4.699326 5.449049 3.353683 4.405389 24 C 5.595973 5.159257 6.202909 4.061164 5.117539 25 H 5.229653 4.843286 6.139664 4.386492 5.463001 26 H 6.499514 6.253136 7.288116 5.102546 6.139219 27 H 6.164776 5.261956 6.266935 3.897136 4.854628 28 Br 7.786235 6.283074 5.694250 3.673743 3.156211 11 12 13 14 15 11 H 0.000000 12 C 2.168550 0.000000 13 C 2.839515 1.446561 0.000000 14 C 2.862421 2.577328 1.512769 0.000000 15 H 3.897066 3.483743 2.163708 1.092168 0.000000 16 H 2.346313 2.854576 2.172726 1.093175 1.776458 17 H 3.046943 2.896623 2.131985 1.098362 1.777753 18 H 3.869371 2.138538 1.087628 2.186669 2.460580 19 H 3.079875 1.098603 2.099555 3.495062 4.258748 20 H 2.500697 2.688963 4.066070 4.736634 5.803458 21 H 3.062928 2.777256 4.149758 5.133148 6.086107 22 H 2.538795 1.236139 2.189198 3.029511 3.985526 23 O 3.495360 2.668887 3.542561 4.170354 5.103855 24 C 3.837855 3.468628 3.964072 4.119656 4.985262 25 H 3.979184 4.159265 4.765555 4.738549 5.654536 26 H 4.925801 4.324822 4.660788 4.822818 5.547789 27 H 3.513265 3.266594 3.389720 3.223557 4.022500 28 Br 4.161734 3.147306 2.348237 3.018456 3.005608 16 17 18 19 20 16 H 0.000000 17 H 1.770377 0.000000 18 H 3.086979 2.610521 0.000000 19 H 3.836504 3.877988 2.396252 0.000000 20 H 4.626805 4.674345 4.741704 2.929577 0.000000 21 H 4.983174 5.424218 4.790237 2.515461 1.760178 22 H 3.437573 2.883474 2.594032 1.801529 2.366801 23 O 4.595846 3.697674 3.754384 3.005666 2.521978 24 C 4.563646 3.331643 4.177574 4.075961 3.456024 25 H 4.974442 3.911623 5.136753 4.834539 3.514590 26 H 5.413231 3.959808 4.643220 4.809944 4.442831 27 H 3.713767 2.312063 3.652327 4.072176 3.885747 28 Br 3.194104 4.054249 2.624779 3.236946 5.583488 21 22 23 24 25 21 H 0.000000 22 H 3.107947 0.000000 23 O 3.751829 1.447750 0.000000 24 C 4.896132 2.303802 1.371571 0.000000 25 H 5.168016 3.063819 2.101708 1.119560 0.000000 26 H 5.826388 3.148472 2.093682 1.119168 1.769094 27 H 5.191141 2.344362 2.094321 1.118480 1.772370 28 Br 4.952753 4.279369 5.708117 6.287384 7.039407 26 27 28 26 H 0.000000 27 H 1.759027 0.000000 28 Br 6.993860 5.718353 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 -2.176547 -0.866523 0.266283 2 6 0 -3.033979 -1.806658 -0.588390 3 6 0 -4.383467 -2.146003 0.054050 4 1 0 -4.976149 -2.814929 -0.581281 5 1 0 -4.246462 -2.641695 1.023446 6 1 0 -4.976254 -1.239291 0.228682 7 1 0 -3.205074 -1.346756 -1.572737 8 1 0 -2.477197 -2.735528 -0.780957 9 6 0 -0.817503 -0.524533 -0.357552 10 1 0 -0.217949 -1.438731 -0.497139 11 1 0 -0.986999 -0.110525 -1.361993 12 6 0 -0.044375 0.479855 0.499597 13 6 0 1.253852 0.924309 0.041769 14 6 0 1.472009 1.354339 -1.392090 15 1 0 2.526462 1.560227 -1.588478 16 1 0 1.122675 0.600670 -2.102710 17 1 0 0.898397 2.273993 -1.569865 18 1 0 1.801651 1.526906 0.762690 19 1 0 0.014418 0.132958 1.540335 20 1 0 -2.702982 0.080401 0.446994 21 1 0 -2.016006 -1.324297 1.255148 22 1 0 -0.787744 1.459768 0.622938 23 8 0 -1.845254 2.407299 0.905495 24 6 0 -1.847277 3.391805 -0.049465 25 1 0 -2.749027 3.397739 -0.712961 26 1 0 -1.800466 4.429848 0.366241 27 1 0 -0.977742 3.349310 -0.751677 28 35 0 2.799491 -0.835943 0.205262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8710244 0.3747028 0.2829777 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 783.4936650167 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000546 -0.000869 0.000317 Ang= 0.12 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= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1788 489. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2147 1884. Error on total polarization charges = 0.01226 SCF Done: E(RB3LYP) = -2962.69502426 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003606 0.000185761 0.000429268 2 6 -0.000020350 0.000070677 -0.000026026 3 6 -0.000019985 0.000014894 0.000016483 4 1 0.000005260 -0.000013030 0.000007680 5 1 0.000002253 -0.000007956 -0.000002009 6 1 -0.000009073 -0.000014025 -0.000009468 7 1 -0.000017339 -0.000009223 0.000001166 8 1 0.000019210 -0.000033615 0.000043511 9 6 -0.000087278 -0.000345701 -0.000037331 10 1 0.000124104 -0.000054835 -0.000078852 11 1 0.000002729 -0.000029518 0.000022399 12 6 -0.000763525 -0.002563522 0.001125632 13 6 -0.000494048 0.000648510 0.000250191 14 6 0.000574587 0.000088298 -0.000109009 15 1 0.000017951 0.000347058 0.000071780 16 1 -0.000259361 -0.000308460 -0.000215324 17 1 -0.000646162 -0.000259663 -0.000058009 18 1 -0.000048920 0.000041269 -0.000047864 19 1 -0.000150721 -0.000178656 -0.000269804 20 1 0.000421690 -0.000490959 0.000672788 21 1 -0.000049133 -0.000105501 0.000090717 22 1 -0.000128484 0.002476349 -0.001964345 23 8 0.002103896 0.000822910 -0.000258015 24 6 -0.001158159 0.000509983 -0.000633941 25 1 -0.000607318 -0.000334119 -0.000027021 26 1 0.000779023 -0.000130145 -0.000169558 27 1 0.000250755 -0.000048210 0.000881427 28 35 0.000162004 -0.000278572 0.000293536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563522 RMS 0.000608280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668936 RMS 0.000546752 Search for a saddle point. Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04966 -0.00037 0.00054 0.00119 0.00221 Eigenvalues --- 0.00254 0.00269 0.00363 0.00497 0.00638 Eigenvalues --- 0.01085 0.01249 0.01746 0.02343 0.02701 Eigenvalues --- 0.03068 0.03222 0.03601 0.03868 0.03954 Eigenvalues --- 0.03974 0.04014 0.04069 0.04333 0.04426 Eigenvalues --- 0.04713 0.04720 0.05154 0.05792 0.06398 Eigenvalues --- 0.06697 0.07048 0.07238 0.07315 0.07476 Eigenvalues --- 0.07838 0.08092 0.08283 0.09872 0.10923 Eigenvalues --- 0.11363 0.11567 0.11974 0.12486 0.13109 Eigenvalues --- 0.13441 0.13574 0.14008 0.14718 0.16116 Eigenvalues --- 0.16327 0.18721 0.19609 0.22387 0.22772 Eigenvalues --- 0.26236 0.27257 0.27570 0.27760 0.28378 Eigenvalues --- 0.29330 0.30868 0.30921 0.32091 0.32229 Eigenvalues --- 0.32400 0.32841 0.33215 0.33297 0.33325 Eigenvalues --- 0.33437 0.33510 0.33694 0.33729 0.34475 Eigenvalues --- 0.35174 0.38430 0.42432 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72108 -0.46150 -0.38368 0.11466 0.10289 A35 D61 D63 A27 R23 1 0.08587 0.08407 0.07627 0.06689 -0.06431 RFO step: Lambda0=6.983194867D-06 Lambda=-6.92276495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07779049 RMS(Int)= 0.01728762 Iteration 2 RMS(Cart)= 0.02393567 RMS(Int)= 0.00336501 Iteration 3 RMS(Cart)= 0.00074476 RMS(Int)= 0.00332371 Iteration 4 RMS(Cart)= 0.00000688 RMS(Int)= 0.00332371 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00332371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89659 0.00002 0.00000 0.00064 0.00064 2.89724 R2 2.89882 0.00073 0.00000 0.00031 0.00031 2.89913 R3 2.07565 -0.00045 0.00000 -0.00124 -0.00124 2.07441 R4 2.08143 0.00002 0.00000 -0.00018 -0.00018 2.08125 R5 2.89628 -0.00001 0.00000 -0.00010 -0.00010 2.89618 R6 2.07846 0.00000 0.00000 -0.00016 -0.00016 2.07830 R7 2.07860 0.00003 0.00000 -0.00006 -0.00006 2.07854 R8 2.07214 0.00001 0.00000 -0.00008 -0.00008 2.07206 R9 2.07372 0.00001 0.00000 0.00002 0.00002 2.07374 R10 2.07356 -0.00001 0.00000 -0.00004 -0.00004 2.07352 R11 2.08274 -0.00003 0.00000 -0.00067 -0.00067 2.08207 R12 2.07787 -0.00001 0.00000 -0.00027 -0.00027 2.07760 R13 2.89148 0.00122 0.00000 0.00234 0.00234 2.89382 R14 2.73360 0.00036 0.00000 0.00968 0.00822 2.74183 R15 2.07606 0.00014 0.00000 0.00017 0.00017 2.07623 R16 2.33596 0.00367 0.00000 0.02850 0.02692 2.36289 R17 2.85872 -0.00022 0.00000 0.00717 0.00705 2.86577 R18 2.05532 0.00004 0.00000 0.00024 0.00024 2.05555 R19 4.43752 0.00023 0.00000 0.01471 0.01375 4.45128 R20 2.06390 -0.00011 0.00000 0.00002 0.00002 2.06392 R21 2.06580 0.00000 0.00000 -0.00083 -0.00203 2.06377 R22 2.07560 -0.00032 0.00000 -0.00052 0.00124 2.07684 R23 6.03598 -0.00005 0.00000 0.01575 0.01744 6.05343 R24 4.36917 0.00023 0.00000 -0.01124 -0.00978 4.35939 R25 2.73585 0.00135 0.00000 0.02899 0.02731 2.76316 R26 2.59189 0.00046 0.00000 -0.00313 -0.00412 2.58777 R27 2.11566 -0.00034 0.00000 -0.00086 -0.00086 2.11480 R28 2.11492 0.00021 0.00000 0.00167 0.00167 2.11659 R29 2.11362 0.00002 0.00000 -0.00521 -0.00436 2.10926 A1 1.98840 -0.00040 0.00000 -0.00398 -0.00397 1.98443 A2 1.93093 -0.00039 0.00000 -0.00772 -0.00771 1.92322 A3 1.90415 0.00013 0.00000 -0.00124 -0.00124 1.90291 A4 1.87478 0.00080 0.00000 0.01279 0.01278 1.88757 A5 1.90565 -0.00004 0.00000 0.00058 0.00056 1.90621 A6 1.85506 -0.00007 0.00000 0.00001 -0.00003 1.85503 A7 1.97644 -0.00002 0.00000 -0.00075 -0.00075 1.97569 A8 1.90665 -0.00000 0.00000 0.00015 0.00015 1.90680 A9 1.90965 0.00005 0.00000 -0.00036 -0.00036 1.90929 A10 1.90790 0.00003 0.00000 0.00090 0.00090 1.90880 A11 1.90933 -0.00004 0.00000 -0.00019 -0.00019 1.90914 A12 1.84956 -0.00001 0.00000 0.00033 0.00033 1.84989 A13 1.94778 0.00002 0.00000 -0.00004 -0.00004 1.94774 A14 1.93947 -0.00001 0.00000 -0.00028 -0.00028 1.93918 A15 1.93845 -0.00000 0.00000 0.00026 0.00026 1.93871 A16 1.87943 -0.00001 0.00000 -0.00003 -0.00003 1.87939 A17 1.88000 0.00001 0.00000 0.00014 0.00014 1.88014 A18 1.87561 0.00000 0.00000 -0.00005 -0.00005 1.87557 A19 1.92680 -0.00120 0.00000 -0.00891 -0.00886 1.91794 A20 1.89533 -0.00060 0.00000 -0.00221 -0.00228 1.89306 A21 1.94570 0.00291 0.00000 0.02102 0.02102 1.96672 A22 1.85509 0.00049 0.00000 0.00031 0.00027 1.85536 A23 1.91831 -0.00092 0.00000 -0.00909 -0.00905 1.90926 A24 1.92033 -0.00080 0.00000 -0.00211 -0.00217 1.91816 A25 2.06900 -0.00124 0.00000 -0.01874 -0.02367 2.04533 A26 1.92885 0.00023 0.00000 0.00681 0.00693 1.93578 A27 1.84668 0.00164 0.00000 0.03204 0.02851 1.87518 A28 1.92710 0.00027 0.00000 -0.00703 -0.00388 1.92322 A29 1.90468 -0.00060 0.00000 0.00319 0.00770 1.91238 A30 1.75989 -0.00008 0.00000 -0.01372 -0.01236 1.74753 A31 2.11384 0.00043 0.00000 0.02132 0.01634 2.13019 A32 1.99595 0.00000 0.00000 -0.00251 0.00134 1.99729 A33 1.91598 -0.00066 0.00000 -0.02043 -0.01959 1.89639 A34 1.98028 -0.00028 0.00000 -0.00498 -0.00468 1.97560 A35 1.75601 0.00018 0.00000 -0.00274 -0.00151 1.75450 A36 1.60846 0.00020 0.00000 -0.00009 -0.00056 1.60789 A37 1.94255 0.00024 0.00000 -0.00026 0.00137 1.94392 A38 1.95420 -0.00017 0.00000 -0.00033 -0.00108 1.95312 A39 1.89243 0.00000 0.00000 0.00714 0.00323 1.89566 A40 1.89822 -0.00007 0.00000 -0.00280 -0.00356 1.89466 A41 1.89364 -0.00034 0.00000 -0.01182 -0.01306 1.88058 A42 1.88090 0.00034 0.00000 0.00794 0.01302 1.89392 A43 1.23726 0.00024 0.00000 -0.00162 -0.00153 1.23573 A44 2.42785 0.00002 0.00000 -0.10184 -0.10131 2.32654 A45 2.92936 -0.00004 0.00000 -0.01662 -0.01990 2.90947 A46 1.91238 -0.00127 0.00000 -0.07113 -0.08229 1.83009 A47 2.00162 0.00000 0.00000 0.00229 0.00125 2.00287 A48 1.99006 -0.00068 0.00000 0.00746 0.01113 2.00119 A49 1.99183 0.00057 0.00000 -0.01949 -0.02514 1.96669 A50 1.82235 0.00021 0.00000 0.00123 0.00113 1.82348 A51 1.82793 -0.00080 0.00000 -0.00867 0.00053 1.82846 A52 1.80897 0.00073 0.00000 0.01900 0.01308 1.82204 A53 2.62740 0.00067 0.00000 0.15602 0.14557 2.77297 A54 0.74807 -0.00009 0.00000 -0.00123 -0.00194 0.74614 D1 3.13425 -0.00025 0.00000 -0.00210 -0.00210 3.13215 D2 -1.01814 -0.00024 0.00000 -0.00135 -0.00136 -1.01950 D3 0.99943 -0.00022 0.00000 -0.00108 -0.00108 0.99835 D4 -1.03480 0.00021 0.00000 0.00599 0.00598 -1.02882 D5 1.09599 0.00023 0.00000 0.00674 0.00673 1.10273 D6 3.11356 0.00025 0.00000 0.00701 0.00701 3.12057 D7 0.99999 -0.00003 0.00000 0.00081 0.00081 1.00080 D8 3.13078 -0.00001 0.00000 0.00156 0.00156 3.13235 D9 -1.13484 0.00001 0.00000 0.00184 0.00184 -1.13300 D10 -1.06323 0.00013 0.00000 0.00733 0.00731 -1.05592 D11 0.96408 -0.00031 0.00000 0.00145 0.00144 0.96552 D12 3.08253 0.00014 0.00000 0.01068 0.01069 3.09322 D13 3.07486 0.00031 0.00000 0.01047 0.01047 3.08533 D14 -1.18102 -0.00013 0.00000 0.00460 0.00461 -1.17641 D15 0.93743 0.00032 0.00000 0.01382 0.01385 0.95128 D16 1.07021 -0.00001 0.00000 0.00341 0.00339 1.07360 D17 3.09752 -0.00045 0.00000 -0.00247 -0.00248 3.09504 D18 -1.06722 -0.00000 0.00000 0.00676 0.00677 -1.06045 D19 3.13657 0.00000 0.00000 0.00046 0.00046 3.13703 D20 -1.04854 -0.00001 0.00000 0.00020 0.00020 -1.04834 D21 1.03846 -0.00002 0.00000 0.00013 0.00013 1.03859 D22 1.00647 0.00000 0.00000 0.00013 0.00013 1.00660 D23 3.10455 -0.00001 0.00000 -0.00013 -0.00013 3.10442 D24 -1.09164 -0.00002 0.00000 -0.00020 -0.00020 -1.09184 D25 -1.01161 0.00001 0.00000 -0.00066 -0.00066 -1.01227 D26 1.08646 0.00001 0.00000 -0.00092 -0.00092 1.08554 D27 -3.10973 -0.00000 0.00000 -0.00099 -0.00099 -3.11072 D28 -3.12646 -0.00054 0.00000 -0.03958 -0.03918 3.11755 D29 0.90757 -0.00003 0.00000 -0.01889 -0.01902 0.88855 D30 -0.98317 -0.00083 0.00000 -0.02165 -0.02197 -1.00514 D31 1.01443 -0.00035 0.00000 -0.03624 -0.03580 0.97863 D32 -1.23473 0.00015 0.00000 -0.01554 -0.01564 -1.25037 D33 -3.12547 -0.00065 0.00000 -0.01830 -0.01859 3.13912 D34 -1.02262 0.00007 0.00000 -0.03000 -0.02958 -1.05220 D35 3.01141 0.00058 0.00000 -0.00931 -0.00942 3.00199 D36 1.12067 -0.00022 0.00000 -0.01207 -0.01237 1.10830 D37 0.81021 0.00051 0.00000 -0.00519 -0.00499 0.80523 D38 -3.00148 0.00063 0.00000 0.01328 0.01311 -2.98837 D39 -1.22245 0.00052 0.00000 0.00100 0.00256 -1.21989 D40 3.06018 -0.00002 0.00000 -0.01945 -0.01991 3.04027 D41 -0.75151 0.00010 0.00000 -0.00098 -0.00181 -0.75332 D42 1.02751 -0.00001 0.00000 -0.01326 -0.01236 1.01515 D43 -1.30382 -0.00029 0.00000 -0.03752 -0.03246 -1.33628 D44 1.16768 -0.00017 0.00000 -0.01906 -0.01437 1.15331 D45 2.94670 -0.00028 0.00000 -0.03133 -0.02491 2.92179 D46 1.07500 0.00046 0.00000 -0.00443 -0.00806 1.06694 D47 -2.96371 -0.00036 0.00000 -0.00410 -0.01299 -2.97671 D48 -0.93477 -0.00032 0.00000 -0.01739 -0.02040 -0.95517 D49 -3.04055 0.00024 0.00000 0.02659 0.02831 -3.01224 D50 -0.91178 0.00020 0.00000 0.02256 0.02393 -0.88785 D51 1.16107 0.00052 0.00000 0.03676 0.04150 1.20257 D52 0.76566 0.00003 0.00000 0.00753 0.00844 0.77410 D53 2.89443 -0.00001 0.00000 0.00350 0.00406 2.89849 D54 -1.31590 0.00030 0.00000 0.01770 0.02163 -1.29427 D55 -0.92853 -0.00021 0.00000 0.01010 0.01089 -0.91764 D56 1.20024 -0.00025 0.00000 0.00607 0.00651 1.20675 D57 -3.01008 0.00006 0.00000 0.02027 0.02408 -2.98601 D58 1.79732 0.00024 0.00000 0.01244 0.00760 1.80493 D59 -0.44997 -0.00003 0.00000 -0.00039 -0.00056 -0.45053 D60 -2.44586 0.00018 0.00000 0.00508 0.00455 -2.44131 D61 -0.79354 0.00016 0.00000 -0.00421 -0.00360 -0.79714 D62 1.36042 0.00030 0.00000 -0.00673 -0.00509 1.35532 D63 -2.87321 0.00004 0.00000 -0.01788 -0.01538 -2.88859 D64 -0.45028 0.00026 0.00000 0.00268 0.00606 -0.44422 D65 -2.56234 0.00017 0.00000 0.00574 0.01019 -2.55215 D66 1.66832 0.00026 0.00000 0.01107 0.01442 1.68274 D67 0.67653 -0.00010 0.00000 0.00384 0.00437 0.68090 D68 -0.00867 -0.00006 0.00000 0.21589 0.20642 0.19775 D69 -2.62905 -0.00004 0.00000 -0.10561 -0.11392 -2.74297 D70 1.97443 -0.00033 0.00000 0.19435 0.18358 2.15801 D71 -2.20886 -0.00058 0.00000 0.20373 0.19506 -2.01380 D72 -0.13445 0.00030 0.00000 0.21994 0.20167 0.06722 D73 0.13965 -0.00018 0.00000 -0.34505 -0.34998 -0.21033 D74 -2.06330 0.00005 0.00000 -0.32875 -0.33593 -2.39923 D75 2.31418 -0.00017 0.00000 -0.33397 -0.34216 1.97202 Item Value Threshold Converged? Maximum Force 0.003669 0.000015 NO RMS Force 0.000547 0.000010 NO Maximum Displacement 0.521857 0.000060 NO RMS Displacement 0.099655 0.000040 NO Predicted change in Energy=-4.747511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055359 0.091707 0.043566 2 6 0 0.001057 -0.043711 1.569683 3 6 0 1.430992 -0.090073 2.119212 4 1 0 1.440699 -0.182402 3.211763 5 1 0 1.985029 -0.943259 1.707688 6 1 0 1.984654 0.819943 1.855945 7 1 0 -0.538899 0.797366 2.028566 8 1 0 -0.537382 -0.952641 1.875866 9 6 0 -1.481784 0.126009 -0.520141 10 1 0 -2.007981 -0.807938 -0.265607 11 1 0 -2.033404 0.936504 -0.022614 12 6 0 -1.512390 0.329537 -2.037590 13 6 0 -2.814167 0.346502 -2.678090 14 6 0 -3.975755 1.145254 -2.119093 15 1 0 -4.901289 0.932750 -2.658616 16 1 0 -4.137227 0.941648 -1.058359 17 1 0 -3.755871 2.215294 -2.239517 18 1 0 -2.780815 0.342549 -3.765324 19 1 0 -0.850458 -0.387204 -2.542822 20 1 0 0.460285 1.006959 -0.274932 21 1 0 0.494375 -0.746925 -0.411912 22 1 0 -0.910034 1.397033 -2.284745 23 8 0 0.056547 2.484199 -2.432455 24 6 0 -0.703765 3.618564 -2.534292 25 1 0 -0.471112 4.408277 -1.776255 26 1 0 -0.627569 4.145298 -3.519816 27 1 0 -1.794773 3.418044 -2.410446 28 35 0 -3.715572 -1.828663 -2.610436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533152 0.000000 3 C 2.559412 1.532595 0.000000 4 H 3.514370 2.188203 1.096488 0.000000 5 H 2.829071 2.182746 1.097377 1.771282 0.000000 6 H 2.824305 2.182316 1.097260 1.771672 1.769424 7 H 2.161479 1.099789 2.162460 2.505735 3.082686 8 H 2.163408 1.099917 2.162808 2.508126 2.528029 9 C 1.534154 2.568070 3.936640 4.750066 4.257388 10 H 2.172023 2.826405 4.246084 4.937286 4.456045 11 H 2.151912 2.763198 4.200395 4.876734 4.761855 12 C 2.551610 3.929663 5.110633 6.044710 5.280063 13 C 3.883729 5.110903 6.420754 7.285190 6.628033 14 C 4.599626 5.552994 6.980127 7.714834 7.384923 15 H 5.611789 6.547135 7.998224 8.713537 8.366923 16 H 4.312573 5.000293 6.493572 7.114119 6.977530 17 H 4.838996 5.807549 7.156590 7.903780 7.649499 18 H 4.690275 6.029122 7.249431 8.171689 7.370240 19 H 2.747897 4.213758 5.198832 6.197305 5.139652 20 H 1.097732 2.171959 2.806720 3.812196 3.171590 21 H 1.101349 2.159766 2.777642 3.787510 2.598712 22 H 2.802744 4.214551 5.204490 6.183216 5.458743 23 O 3.444883 4.733975 5.406815 6.394047 5.710280 24 C 4.416391 5.545417 6.321889 7.215485 6.784854 25 H 4.702912 5.589136 6.247224 7.043414 6.841742 26 H 5.427404 6.621629 7.346746 8.265644 7.748928 27 H 4.484668 5.572268 6.574970 7.418943 7.089915 28 Br 4.912098 5.871352 7.202735 7.949548 7.206039 6 7 8 9 10 6 H 0.000000 7 H 2.529550 0.000000 8 H 3.082712 1.756657 0.000000 9 C 4.259520 2.799225 2.792172 0.000000 10 H 4.805425 3.162030 2.601827 1.101784 0.000000 11 H 4.437044 2.541701 3.067764 1.099418 1.761467 12 C 5.256370 4.207158 4.231992 1.531344 2.163189 13 C 6.618935 5.247165 5.254525 2.545704 2.793339 14 C 7.171696 5.397785 5.673030 3.132954 3.335042 15 H 8.234694 6.404565 6.569620 4.113019 4.138565 16 H 6.781254 4.743195 5.015665 2.829545 2.867611 17 H 7.188424 5.529554 6.109899 3.534522 4.011406 18 H 7.384867 6.229142 6.207538 3.502226 3.764162 19 H 5.370680 4.732638 4.465706 2.180183 2.588935 20 H 2.626655 2.519604 3.075923 2.146585 3.063703 21 H 3.133557 3.067315 2.518088 2.163083 2.507372 22 H 5.085033 4.370583 4.792757 2.248606 3.185012 23 O 4.987757 4.806316 5.543126 3.403596 4.449233 24 C 5.859527 5.367124 6.353983 4.106100 5.142162 25 H 5.665669 5.245945 6.487050 4.575707 5.643839 26 H 6.839627 6.480823 7.423644 5.087476 6.085225 27 H 6.263887 5.305657 6.249510 3.809029 4.743913 28 Br 7.710788 6.205451 5.567334 3.630412 3.075057 11 12 13 14 15 11 H 0.000000 12 C 2.167946 0.000000 13 C 2.830061 1.450914 0.000000 14 C 2.865577 2.596190 1.516499 0.000000 15 H 3.895290 3.497738 2.167982 1.092179 0.000000 16 H 2.344966 2.867637 2.174447 1.092101 1.773328 17 H 3.084941 2.937697 2.138116 1.099017 1.769900 18 H 3.862549 2.143394 1.087752 2.186845 2.463645 19 H 3.082695 1.098695 2.100661 3.506488 4.262032 20 H 2.507411 2.730807 4.115022 4.806090 5.868042 21 H 3.061886 2.797982 4.156632 5.145568 6.081297 22 H 2.567349 1.250386 2.209991 3.080500 4.035524 23 O 3.545502 2.694448 3.587629 4.260332 5.199834 24 C 3.907674 3.423198 3.896263 4.122569 4.984803 25 H 4.191566 4.217662 4.775063 4.800769 5.699501 26 H 4.950066 4.188070 4.463246 4.708783 5.415423 27 H 3.452061 3.123721 3.247332 3.163407 3.986065 28 Br 4.143991 3.136876 2.355515 3.025441 3.005602 16 17 18 19 20 16 H 0.000000 17 H 1.778410 0.000000 18 H 3.086492 2.604994 0.000000 19 H 3.843479 3.912342 2.398610 0.000000 20 H 4.664241 4.805792 4.809262 2.967332 0.000000 21 H 4.972013 5.493585 4.812400 2.545339 1.759555 22 H 3.482266 2.961484 2.608424 1.803789 2.463590 23 O 4.674970 3.826756 3.796555 3.013270 2.645779 24 C 4.597056 3.372152 4.069626 4.008462 3.644201 25 H 5.096400 3.976610 5.081463 4.871156 3.832810 26 H 5.351621 3.892345 4.376944 4.641957 4.643476 27 H 3.667120 2.306887 3.502377 3.922902 3.931797 28 Br 3.203335 4.061132 2.630912 3.207999 5.561754 21 22 23 24 25 21 H 0.000000 22 H 3.174338 0.000000 23 O 3.835942 1.462199 0.000000 24 C 4.999753 2.244999 1.369390 0.000000 25 H 5.419382 3.085256 2.100261 1.119104 0.000000 26 H 5.903530 3.026243 2.099909 1.120050 1.770210 27 H 5.155705 2.209762 2.073628 1.116174 1.770547 28 Br 4.871070 4.287451 5.732481 6.224874 7.079675 26 27 28 26 H 0.000000 27 H 1.766909 0.000000 28 Br 6.786084 5.590831 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 -2.186486 -0.847022 0.263797 2 6 0 -3.015048 -1.816771 -0.586866 3 6 0 -4.359275 -2.182918 0.051755 4 1 0 -4.931479 -2.872931 -0.579712 5 1 0 -4.215195 -2.665167 1.026903 6 1 0 -4.975451 -1.289625 0.214034 7 1 0 -3.190936 -1.371323 -1.576904 8 1 0 -2.434165 -2.733468 -0.765916 9 6 0 -0.832424 -0.482938 -0.358769 10 1 0 -0.222591 -1.391496 -0.487432 11 1 0 -1.009130 -0.084335 -1.368031 12 6 0 -0.053990 0.537947 0.476003 13 6 0 1.256561 0.929133 -0.008334 14 6 0 1.502757 1.291701 -1.460127 15 1 0 2.567264 1.431279 -1.660621 16 1 0 1.117792 0.529789 -2.141286 17 1 0 0.993862 2.241666 -1.675603 18 1 0 1.831002 1.535923 0.688106 19 1 0 0.009071 0.219755 1.525722 20 1 0 -2.746136 0.082128 0.432583 21 1 0 -2.020660 -1.292490 1.257290 22 1 0 -0.775768 1.551830 0.596603 23 8 0 -1.829784 2.521251 0.892064 24 6 0 -1.647050 3.527171 -0.018959 25 1 0 -2.540333 3.751758 -0.654568 26 1 0 -1.364654 4.515336 0.426343 27 1 0 -0.829140 3.306388 -0.745679 28 35 0 2.725276 -0.896367 0.234304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8227394 0.3867092 0.2852078 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 783.2271986515 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999939 0.004123 0.001630 0.010115 Ang= 1.27 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= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1851 360. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1648 726. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69478871 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010228 -0.000090388 -0.000324046 2 6 0.000061876 -0.000080704 0.000017207 3 6 -0.000000156 -0.000008134 0.000020641 4 1 -0.000009012 0.000005744 0.000010064 5 1 -0.000008406 0.000007532 0.000013021 6 1 -0.000011088 0.000007630 0.000012198 7 1 0.000005935 0.000014996 -0.000003187 8 1 -0.000018641 0.000013584 -0.000025717 9 6 0.001023771 0.000523979 0.000124608 10 1 -0.000090406 -0.000059102 -0.000070149 11 1 -0.000100940 -0.000014010 0.000010484 12 6 -0.001607850 0.002948633 0.000023161 13 6 -0.000166140 0.000334391 -0.000517196 14 6 0.001941811 -0.000218869 -0.001457995 15 1 0.000332248 -0.000648241 -0.000294943 16 1 -0.000045230 0.000490949 0.000507142 17 1 0.000011836 -0.000851803 0.001211494 18 1 0.000153148 0.000094553 -0.000064970 19 1 -0.000453418 -0.000287547 0.000196783 20 1 -0.000121399 0.000358985 -0.000331108 21 1 0.000016449 0.000030795 -0.000043986 22 1 0.001415046 -0.002661690 0.000915134 23 8 0.000372804 -0.002329159 0.000101556 24 6 -0.001277299 0.000547967 0.000102140 25 1 0.000099870 -0.000499373 0.000231165 26 1 0.000326239 -0.000089335 -0.000124091 27 1 -0.001603541 0.002317290 -0.000209562 28 35 -0.000257732 0.000141327 -0.000029849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948633 RMS 0.000763845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959442 RMS 0.000586225 Search for a saddle point. Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 16 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04963 -0.00111 0.00016 0.00126 0.00222 Eigenvalues --- 0.00268 0.00292 0.00363 0.00410 0.00641 Eigenvalues --- 0.01172 0.01302 0.01868 0.02347 0.02619 Eigenvalues --- 0.03096 0.03222 0.03600 0.03890 0.03948 Eigenvalues --- 0.03978 0.04019 0.04065 0.04313 0.04432 Eigenvalues --- 0.04713 0.04720 0.05117 0.05781 0.06445 Eigenvalues --- 0.06686 0.07045 0.07262 0.07323 0.07478 Eigenvalues --- 0.07872 0.08112 0.08343 0.09869 0.10913 Eigenvalues --- 0.11347 0.11582 0.12041 0.12486 0.13071 Eigenvalues --- 0.13440 0.13577 0.14026 0.14692 0.16116 Eigenvalues --- 0.16315 0.18645 0.19602 0.22395 0.22774 Eigenvalues --- 0.26217 0.27255 0.27572 0.27760 0.28377 Eigenvalues --- 0.29326 0.30865 0.30902 0.32091 0.32229 Eigenvalues --- 0.32400 0.32839 0.33214 0.33296 0.33325 Eigenvalues --- 0.33436 0.33510 0.33693 0.33722 0.34475 Eigenvalues --- 0.35173 0.38420 0.42440 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72036 -0.46318 -0.38401 0.11179 0.10316 A35 D61 D63 A27 R23 1 0.08591 0.08420 0.07848 0.06622 -0.06413 RFO step: Lambda0=1.548536061D-06 Lambda=-1.12284212D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10425070 RMS(Int)= 0.01141961 Iteration 2 RMS(Cart)= 0.00935449 RMS(Int)= 0.00161863 Iteration 3 RMS(Cart)= 0.00017943 RMS(Int)= 0.00160612 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00160612 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 0.00003 0.00000 -0.00011 -0.00011 2.89713 R2 2.89913 -0.00028 0.00000 0.00048 0.00048 2.89961 R3 2.07441 0.00034 0.00000 0.00030 0.00030 2.07472 R4 2.08125 0.00000 0.00000 0.00056 0.00056 2.08181 R5 2.89618 0.00001 0.00000 0.00010 0.00010 2.89628 R6 2.07830 0.00001 0.00000 0.00032 0.00032 2.07862 R7 2.07854 -0.00001 0.00000 0.00010 0.00010 2.07864 R8 2.07206 0.00001 0.00000 0.00012 0.00012 2.07218 R9 2.07374 -0.00002 0.00000 0.00004 0.00004 2.07378 R10 2.07352 0.00001 0.00000 -0.00005 -0.00005 2.07347 R11 2.08207 0.00008 0.00000 0.00129 0.00129 2.08336 R12 2.07760 0.00004 0.00000 0.00063 0.00063 2.07823 R13 2.89382 -0.00068 0.00000 -0.00266 -0.00266 2.89116 R14 2.74183 -0.00082 0.00000 -0.00934 -0.00723 2.73460 R15 2.07623 -0.00018 0.00000 -0.00006 -0.00006 2.07617 R16 2.36289 -0.00291 0.00000 -0.03344 -0.03217 2.33071 R17 2.86577 -0.00116 0.00000 -0.01693 -0.01718 2.84858 R18 2.05555 0.00007 0.00000 -0.00056 -0.00056 2.05499 R19 4.45128 0.00002 0.00000 0.01269 0.01315 4.46443 R20 2.06392 -0.00001 0.00000 0.00000 0.00000 2.06392 R21 2.06377 0.00035 0.00000 0.00165 0.00201 2.06578 R22 2.07684 -0.00067 0.00000 -0.00546 -0.00672 2.07012 R23 6.05343 -0.00023 0.00000 -0.06485 -0.06524 5.98819 R24 4.35939 -0.00037 0.00000 -0.00679 -0.00835 4.35103 R25 2.76316 -0.00131 0.00000 -0.02237 -0.02087 2.74229 R26 2.58777 0.00250 0.00000 0.00978 0.00949 2.59727 R27 2.11480 -0.00018 0.00000 -0.00430 -0.00430 2.11050 R28 2.11659 0.00009 0.00000 0.00044 0.00044 2.11703 R29 2.10926 0.00053 0.00000 0.00332 0.00216 2.11142 A1 1.98443 0.00017 0.00000 0.00021 0.00021 1.98465 A2 1.92322 0.00017 0.00000 0.00776 0.00776 1.93098 A3 1.90291 -0.00005 0.00000 -0.00040 -0.00040 1.90251 A4 1.88757 -0.00037 0.00000 -0.00559 -0.00560 1.88197 A5 1.90621 0.00002 0.00000 -0.00158 -0.00158 1.90463 A6 1.85503 0.00004 0.00000 -0.00051 -0.00053 1.85450 A7 1.97569 0.00010 0.00000 0.00021 0.00021 1.97590 A8 1.90680 -0.00003 0.00000 -0.00023 -0.00023 1.90657 A9 1.90929 -0.00005 0.00000 0.00149 0.00149 1.91079 A10 1.90880 -0.00005 0.00000 -0.00098 -0.00098 1.90782 A11 1.90914 0.00001 0.00000 -0.00019 -0.00020 1.90895 A12 1.84989 0.00002 0.00000 -0.00034 -0.00034 1.84955 A13 1.94774 -0.00001 0.00000 0.00032 0.00032 1.94806 A14 1.93918 0.00002 0.00000 0.00022 0.00022 1.93941 A15 1.93871 -0.00001 0.00000 -0.00045 -0.00045 1.93826 A16 1.87939 0.00000 0.00000 -0.00012 -0.00012 1.87927 A17 1.88014 -0.00000 0.00000 0.00015 0.00015 1.88029 A18 1.87557 0.00000 0.00000 -0.00012 -0.00012 1.87544 A19 1.91794 0.00072 0.00000 0.00390 0.00389 1.92183 A20 1.89306 0.00034 0.00000 0.00534 0.00534 1.89839 A21 1.96672 -0.00158 0.00000 -0.00832 -0.00831 1.95841 A22 1.85536 -0.00026 0.00000 -0.00325 -0.00326 1.85209 A23 1.90926 0.00040 0.00000 0.00139 0.00139 1.91065 A24 1.91816 0.00047 0.00000 0.00126 0.00128 1.91944 A25 2.04533 0.00202 0.00000 0.02426 0.02604 2.07137 A26 1.93578 -0.00039 0.00000 -0.00667 -0.00680 1.92897 A27 1.87518 -0.00191 0.00000 -0.02629 -0.02618 1.84901 A28 1.92322 -0.00095 0.00000 -0.00491 -0.00618 1.91704 A29 1.91238 0.00058 0.00000 -0.00132 -0.00209 1.91029 A30 1.74753 0.00038 0.00000 0.01237 0.01247 1.75999 A31 2.13019 -0.00011 0.00000 -0.00603 -0.00483 2.12535 A32 1.99729 -0.00002 0.00000 -0.00028 -0.00116 1.99613 A33 1.89639 0.00000 0.00000 0.00835 0.00864 1.90502 A34 1.97560 0.00016 0.00000 0.01094 0.01059 1.98619 A35 1.75450 0.00000 0.00000 -0.00625 -0.00676 1.74774 A36 1.60789 -0.00002 0.00000 -0.00883 -0.00872 1.59917 A37 1.94392 -0.00067 0.00000 -0.00563 -0.00508 1.93884 A38 1.95312 0.00028 0.00000 -0.00140 -0.00118 1.95194 A39 1.89566 0.00101 0.00000 0.00386 0.00178 1.89744 A40 1.89466 0.00025 0.00000 0.00213 0.00197 1.89663 A41 1.88058 0.00012 0.00000 0.01414 0.01524 1.89582 A42 1.89392 -0.00100 0.00000 -0.01274 -0.01237 1.88154 A43 1.23573 -0.00025 0.00000 0.02296 0.02269 1.25842 A44 2.32654 0.00031 0.00000 0.06192 0.05456 2.38110 A45 2.90947 0.00068 0.00000 0.04460 0.04864 2.95811 A46 1.83009 0.00076 0.00000 0.04848 0.04394 1.87403 A47 2.00287 -0.00064 0.00000 -0.01875 -0.01588 1.98699 A48 2.00119 -0.00055 0.00000 0.00087 0.00069 2.00188 A49 1.96669 0.00118 0.00000 0.01496 0.00942 1.97611 A50 1.82348 0.00031 0.00000 0.00491 0.00478 1.82826 A51 1.82846 -0.00016 0.00000 0.00268 0.00160 1.83006 A52 1.82204 -0.00012 0.00000 -0.00402 0.00039 1.82243 A53 2.77297 -0.00296 0.00000 -0.09805 -0.10254 2.67043 A54 0.74614 -0.00005 0.00000 0.00637 0.00638 0.75252 D1 3.13215 0.00014 0.00000 0.02041 0.02041 -3.13063 D2 -1.01950 0.00012 0.00000 0.01913 0.01913 -1.00037 D3 0.99835 0.00010 0.00000 0.01943 0.01942 1.01777 D4 -1.02882 -0.00008 0.00000 0.01905 0.01905 -1.00977 D5 1.10273 -0.00011 0.00000 0.01777 0.01777 1.12050 D6 3.12057 -0.00013 0.00000 0.01807 0.01807 3.13864 D7 1.00080 0.00003 0.00000 0.02259 0.02259 1.02340 D8 3.13235 0.00001 0.00000 0.02131 0.02131 -3.12953 D9 -1.13300 -0.00001 0.00000 0.02161 0.02161 -1.11139 D10 -1.05592 -0.00012 0.00000 0.00813 0.00812 -1.04780 D11 0.96552 0.00015 0.00000 0.00938 0.00939 0.97491 D12 3.09322 -0.00005 0.00000 0.00929 0.00928 3.10250 D13 3.08533 -0.00019 0.00000 0.00214 0.00214 3.08747 D14 -1.17641 0.00009 0.00000 0.00339 0.00340 -1.17301 D15 0.95128 -0.00012 0.00000 0.00329 0.00330 0.95458 D16 1.07360 -0.00005 0.00000 0.00660 0.00659 1.08018 D17 3.09504 0.00023 0.00000 0.00785 0.00785 3.10289 D18 -1.06045 0.00002 0.00000 0.00775 0.00775 -1.05270 D19 3.13703 -0.00001 0.00000 0.00167 0.00167 3.13870 D20 -1.04834 -0.00001 0.00000 0.00188 0.00188 -1.04646 D21 1.03859 0.00000 0.00000 0.00157 0.00157 1.04016 D22 1.00660 -0.00001 0.00000 0.00254 0.00254 1.00914 D23 3.10442 0.00000 0.00000 0.00274 0.00274 3.10716 D24 -1.09184 0.00001 0.00000 0.00244 0.00244 -1.08940 D25 -1.01227 -0.00000 0.00000 0.00360 0.00360 -1.00868 D26 1.08554 0.00001 0.00000 0.00381 0.00381 1.08935 D27 -3.11072 0.00001 0.00000 0.00350 0.00350 -3.10722 D28 3.11755 0.00009 0.00000 0.13362 0.13357 -3.03207 D29 0.88855 0.00003 0.00000 0.12559 0.12580 1.01435 D30 -1.00514 0.00074 0.00000 0.12760 0.12744 -0.87770 D31 0.97863 -0.00003 0.00000 0.13332 0.13326 1.11189 D32 -1.25037 -0.00009 0.00000 0.12528 0.12550 -1.12488 D33 3.13912 0.00062 0.00000 0.12729 0.12714 -3.01693 D34 -1.05220 -0.00021 0.00000 0.13572 0.13567 -0.91653 D35 3.00199 -0.00027 0.00000 0.12769 0.12790 3.12990 D36 1.10830 0.00044 0.00000 0.12970 0.12954 1.23784 D37 0.80523 -0.00055 0.00000 -0.03747 -0.03710 0.76813 D38 -2.98837 -0.00045 0.00000 -0.02590 -0.02576 -3.01412 D39 -1.21989 -0.00048 0.00000 -0.03203 -0.03200 -1.25189 D40 3.04027 -0.00023 0.00000 -0.03048 -0.02983 3.01044 D41 -0.75332 -0.00014 0.00000 -0.01892 -0.01849 -0.77181 D42 1.01515 -0.00017 0.00000 -0.02504 -0.02474 0.99042 D43 -1.33628 0.00004 0.00000 -0.01905 -0.01934 -1.35561 D44 1.15331 0.00013 0.00000 -0.00749 -0.00800 1.14532 D45 2.92179 0.00010 0.00000 -0.01361 -0.01424 2.90755 D46 1.06694 -0.00091 0.00000 0.07901 0.08073 1.14767 D47 -2.97671 0.00069 0.00000 0.09027 0.09381 -2.88290 D48 -0.95517 0.00003 0.00000 0.09021 0.09209 -0.86309 D49 -3.01224 0.00011 0.00000 -0.03353 -0.03405 -3.04629 D50 -0.88785 0.00014 0.00000 -0.03581 -0.03596 -0.92381 D51 1.20257 -0.00027 0.00000 -0.04997 -0.05086 1.15171 D52 0.77410 0.00007 0.00000 -0.04130 -0.04144 0.73266 D53 2.89849 0.00011 0.00000 -0.04358 -0.04334 2.85514 D54 -1.29427 -0.00031 0.00000 -0.05774 -0.05825 -1.35252 D55 -0.91764 0.00005 0.00000 -0.03124 -0.03109 -0.94872 D56 1.20675 0.00009 0.00000 -0.03351 -0.03299 1.17376 D57 -2.98601 -0.00033 0.00000 -0.04768 -0.04790 -3.03391 D58 1.80493 -0.00022 0.00000 -0.00278 -0.00149 1.80344 D59 -0.45053 -0.00009 0.00000 0.00367 0.00374 -0.44679 D60 -2.44131 -0.00025 0.00000 -0.00483 -0.00442 -2.44573 D61 -0.79714 -0.00016 0.00000 0.00618 0.00590 -0.79124 D62 1.35532 -0.00066 0.00000 -0.00039 0.00007 1.35539 D63 -2.88859 -0.00093 0.00000 0.01060 0.01244 -2.87615 D64 -0.44422 -0.00005 0.00000 0.16296 0.16373 -0.28049 D65 -2.55215 0.00011 0.00000 0.15927 0.15982 -2.39233 D66 1.68274 0.00029 0.00000 0.15588 0.15594 1.83868 D67 0.68090 -0.00024 0.00000 -0.01711 -0.01684 0.66406 D68 0.19775 0.00020 0.00000 -0.04381 -0.03849 0.15925 D69 -2.74297 0.00016 0.00000 -0.19795 -0.19207 -2.93504 D70 2.15801 -0.00005 0.00000 0.17422 0.17715 2.33516 D71 -2.01380 -0.00060 0.00000 0.16642 0.17144 -1.84236 D72 0.06722 -0.00027 0.00000 0.17311 0.17970 0.24692 D73 -0.21033 0.00006 0.00000 -0.24732 -0.24380 -0.45412 D74 -2.39923 0.00025 0.00000 -0.23506 -0.23090 -2.63013 D75 1.97202 0.00001 0.00000 -0.23994 -0.23688 1.73514 Item Value Threshold Converged? Maximum Force 0.002959 0.000015 NO RMS Force 0.000586 0.000010 NO Maximum Displacement 0.357227 0.000060 NO RMS Displacement 0.106001 0.000040 NO Predicted change in Energy=-7.508273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074428 0.111817 0.044614 2 6 0 -0.000482 -0.082992 1.563482 3 6 0 1.426379 0.008597 2.115462 4 1 0 1.448620 -0.131431 3.202807 5 1 0 2.073417 -0.756357 1.667720 6 1 0 1.872176 0.986712 1.895280 7 1 0 -0.630463 0.671784 2.056787 8 1 0 -0.432760 -1.058821 1.829620 9 6 0 -1.499899 0.037501 -0.518340 10 1 0 -1.943167 -0.947847 -0.299155 11 1 0 -2.125358 0.776495 0.003335 12 6 0 -1.539897 0.290606 -2.026663 13 6 0 -2.827119 0.390090 -2.680291 14 6 0 -3.961266 1.183555 -2.083304 15 1 0 -4.875825 1.062752 -2.667978 16 1 0 -4.164622 0.888399 -1.050570 17 1 0 -3.685309 2.243683 -2.080539 18 1 0 -2.776430 0.445085 -3.765172 19 1 0 -0.908097 -0.435826 -2.555992 20 1 0 0.349994 1.082924 -0.242065 21 1 0 0.547782 -0.653566 -0.445968 22 1 0 -0.903370 1.330526 -2.212618 23 8 0 0.054414 2.412283 -2.347921 24 6 0 -0.659248 3.569593 -2.548753 25 1 0 -0.313437 4.427633 -1.923061 26 1 0 -0.637910 3.956261 -3.599973 27 1 0 -1.746320 3.463287 -2.313445 28 35 0 -3.819340 -1.752121 -2.768073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533095 0.000000 3 C 2.559587 1.532646 0.000000 4 H 3.514688 2.188522 1.096550 0.000000 5 H 2.828681 2.182967 1.097399 1.771269 0.000000 6 H 2.824832 2.182019 1.097235 1.771799 1.769342 7 H 2.161384 1.099960 2.161910 2.506212 3.082519 8 H 2.164496 1.099971 2.162749 2.507047 2.529549 9 C 1.534408 2.568415 3.937112 4.750709 4.263526 10 H 2.175603 2.826909 4.254292 4.943125 4.476406 11 H 2.156343 2.772702 4.203045 4.882035 4.769646 12 C 2.543571 3.924094 5.102501 6.037939 5.272630 13 C 3.883278 5.120868 6.421606 7.291417 6.650924 14 C 4.558965 5.530913 6.930864 7.677175 7.365516 15 H 5.596057 6.556444 7.981874 8.711532 8.390435 16 H 4.304904 5.011680 6.485145 7.116162 7.000532 17 H 4.701020 5.680692 6.980787 7.740293 7.497507 18 H 4.682558 6.031526 7.241269 8.169219 7.381110 19 H 2.785331 4.233004 5.241161 6.229810 5.179952 20 H 1.097892 2.177658 2.805480 3.814286 3.162344 21 H 1.101647 2.159639 2.787708 3.794429 2.608793 22 H 2.695828 4.131849 5.089941 6.082434 5.317270 23 O 3.321591 4.639880 5.251836 6.262977 5.499275 24 C 4.361626 5.539479 6.227795 7.156894 6.630229 25 H 4.749225 5.709612 6.234141 7.082686 6.742739 26 H 5.327314 6.586589 7.246485 8.206135 7.570248 27 H 4.425834 5.536660 6.451055 7.318379 6.945894 28 Br 5.040817 6.010993 7.380149 8.125850 7.442606 6 7 8 9 10 6 H 0.000000 7 H 2.527541 0.000000 8 H 3.082409 1.756611 0.000000 9 C 4.254111 2.790971 2.802432 0.000000 10 H 4.807796 3.145927 2.612533 1.102469 0.000000 11 H 4.427633 2.542114 3.093314 1.099753 1.760127 12 C 5.244849 4.200825 4.232922 1.529934 2.163487 13 C 6.585984 5.229202 5.307692 2.561223 2.870758 14 C 7.063776 5.338213 5.726218 3.133828 3.434936 15 H 8.146449 6.363911 6.668605 4.131460 4.272507 16 H 6.717934 4.710932 5.100388 2.847464 2.978471 17 H 6.947860 5.377771 6.064235 3.476165 4.048981 18 H 7.344632 6.209007 6.249497 3.512488 3.827252 19 H 5.437588 4.752011 4.455071 2.174003 2.535122 20 H 2.625746 2.532796 3.080853 2.142741 3.063637 21 H 3.150552 3.067343 2.510776 2.162362 2.512565 22 H 4.969577 4.328538 4.719125 2.213218 3.151745 23 O 4.831280 4.785379 5.453233 3.376809 4.413416 24 C 5.729644 5.441427 6.375238 4.159921 5.207341 25 H 5.585390 5.481433 6.648160 4.759642 5.847125 26 H 6.731758 6.541161 7.394161 5.059266 6.053872 27 H 6.077853 5.304390 6.272151 3.875452 4.853268 28 Br 7.851205 6.270847 5.752249 3.693758 3.203504 11 12 13 14 15 11 H 0.000000 12 C 2.167889 0.000000 13 C 2.800647 1.447089 0.000000 14 C 2.808971 2.581394 1.507405 0.000000 15 H 3.844857 3.483664 2.156345 1.092180 0.000000 16 H 2.298225 2.863441 2.166383 1.093165 1.775448 17 H 2.988079 2.901759 2.128849 1.095459 1.776797 18 H 3.838668 2.138993 1.087456 2.185830 2.448021 19 H 3.082466 1.098664 2.092900 3.488218 4.242775 20 H 2.506290 2.717396 4.064358 4.689056 5.761479 21 H 3.064739 2.783606 4.179877 5.136866 6.107258 22 H 2.590493 1.233361 2.191791 3.064155 4.007425 23 O 3.599391 2.673302 3.535953 4.207787 5.121613 24 C 4.057589 3.435095 3.850481 4.100383 4.906933 25 H 4.508312 4.316240 4.815989 4.884299 5.717754 26 H 5.030631 4.089733 4.284394 4.586162 5.215452 27 H 3.567911 3.192296 3.278299 3.186868 3.960059 28 Br 4.116330 3.149331 2.362472 3.017821 3.008271 16 17 18 19 20 16 H 0.000000 17 H 1.768437 0.000000 18 H 3.081017 2.626595 0.000000 19 H 3.824241 3.888281 2.393488 0.000000 20 H 4.590564 4.583778 4.753277 3.040337 0.000000 21 H 4.994993 5.383766 4.824369 2.572780 1.759572 22 H 3.490214 2.930953 2.588973 1.799424 2.348469 23 O 4.669647 3.753058 3.727216 3.013543 2.507826 24 C 4.660579 3.336811 3.965436 4.013149 3.538771 25 H 5.302739 4.020443 5.031937 4.940391 3.801706 26 H 5.324372 3.811594 4.114476 4.522536 4.528528 27 H 3.751411 2.302468 3.504023 3.995563 3.788307 28 Br 3.168814 4.056737 2.628608 3.202022 5.639285 21 22 23 24 25 21 H 0.000000 22 H 3.027130 0.000000 23 O 3.641465 1.451156 0.000000 24 C 4.869672 2.277280 1.374414 0.000000 25 H 5.361165 3.166061 2.092238 1.116830 0.000000 26 H 5.710002 2.981562 2.104950 1.120282 1.771866 27 H 5.069403 2.295517 2.085291 1.117316 1.770739 28 Br 5.066631 4.279500 5.703048 6.193135 7.155052 26 27 28 26 H 0.000000 27 H 1.768263 0.000000 28 Br 6.587806 5.630682 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 -2.243532 -0.809032 0.259264 2 6 0 -3.086525 -1.810492 -0.538747 3 6 0 -4.487828 -2.020980 0.045245 4 1 0 -5.068402 -2.738787 -0.546456 5 1 0 -4.434752 -2.402104 1.072966 6 1 0 -5.049244 -1.078639 0.072262 7 1 0 -3.174290 -1.462827 -1.578621 8 1 0 -2.561942 -2.776173 -0.585729 9 6 0 -0.843338 -0.578067 -0.324276 10 1 0 -0.280597 -1.525849 -0.345970 11 1 0 -0.944751 -0.259182 -1.371885 12 6 0 -0.052654 0.466560 0.465832 13 6 0 1.233265 0.894250 -0.041673 14 6 0 1.445782 1.210241 -1.500185 15 1 0 2.497176 1.421136 -1.707429 16 1 0 1.119499 0.390491 -2.145598 17 1 0 0.854049 2.095370 -1.757921 18 1 0 1.789446 1.540810 0.632999 19 1 0 0.043824 0.162455 1.517153 20 1 0 -2.748963 0.163976 0.315492 21 1 0 -2.147696 -1.167141 1.296665 22 1 0 -0.797051 1.443930 0.574456 23 8 0 -1.823026 2.432307 0.850755 24 6 0 -1.602774 3.498146 0.011416 25 1 0 -2.524996 3.871280 -0.496113 26 1 0 -1.164681 4.401985 0.507583 27 1 0 -0.892878 3.265309 -0.819385 28 35 0 2.797031 -0.854521 0.237092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8660240 0.3723451 0.2818650 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 782.4189660478 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004984 -0.002065 0.002985 Ang= 0.71 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= 14022732. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1695 338. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1772 513. Error on total polarization charges = 0.01240 SCF Done: E(RB3LYP) = -2962.69453501 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249626 -0.000407532 0.000294563 2 6 0.000040100 0.000144621 0.000036313 3 6 0.000026598 -0.000063885 -0.000020733 4 1 -0.000012805 0.000003060 -0.000007247 5 1 -0.000004133 -0.000004484 0.000009900 6 1 0.000010277 0.000004802 0.000010199 7 1 0.000035190 0.000006140 0.000009230 8 1 -0.000065858 0.000043444 -0.000058889 9 6 -0.001507994 -0.001384901 0.000043067 10 1 -0.000145621 0.000201045 0.000371456 11 1 0.000666713 0.000076003 0.000051652 12 6 -0.000967484 -0.003197604 0.001280722 13 6 0.002059214 -0.001620108 0.000249909 14 6 -0.001421615 -0.000407689 0.000962506 15 1 -0.000067700 0.000685394 0.000223918 16 1 -0.000397733 -0.000035064 -0.000282500 17 1 -0.000292480 0.001559882 -0.000155972 18 1 0.000021266 0.000137727 0.000003370 19 1 0.000727815 0.000675751 -0.000103437 20 1 0.000159663 -0.000399580 0.000340116 21 1 0.000056551 0.000155016 0.000013894 22 1 0.000590144 0.003667610 -0.003520864 23 8 0.001361119 0.001782250 -0.000535175 24 6 0.000004859 -0.002844850 0.000732590 25 1 -0.000344387 0.000135492 0.000156542 26 1 0.000264524 0.000088789 0.000211103 27 1 -0.000437526 0.001592069 -0.000460951 28 35 -0.000109073 -0.000593397 0.000144718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667610 RMS 0.000953970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691776 RMS 0.000634142 Search for a saddle point. Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04959 -0.00010 0.00035 0.00121 0.00222 Eigenvalues --- 0.00266 0.00282 0.00363 0.00441 0.00641 Eigenvalues --- 0.01161 0.01291 0.01860 0.02362 0.02606 Eigenvalues --- 0.03105 0.03223 0.03602 0.03906 0.03952 Eigenvalues --- 0.03980 0.04022 0.04071 0.04323 0.04447 Eigenvalues --- 0.04713 0.04720 0.05133 0.05779 0.06448 Eigenvalues --- 0.06685 0.07048 0.07303 0.07392 0.07479 Eigenvalues --- 0.07969 0.08135 0.08544 0.09871 0.10881 Eigenvalues --- 0.11343 0.11597 0.12152 0.12486 0.13070 Eigenvalues --- 0.13440 0.13574 0.14011 0.14599 0.16116 Eigenvalues --- 0.16324 0.18774 0.19608 0.22476 0.22817 Eigenvalues --- 0.26186 0.27255 0.27562 0.27761 0.28379 Eigenvalues --- 0.29330 0.30870 0.30997 0.32091 0.32229 Eigenvalues --- 0.32400 0.32840 0.33216 0.33297 0.33325 Eigenvalues --- 0.33437 0.33511 0.33694 0.33723 0.34475 Eigenvalues --- 0.35174 0.38502 0.42377 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.72080 -0.46206 -0.38563 0.11295 0.10519 A35 D61 D63 A27 R23 1 0.08614 0.08322 0.07669 0.06399 -0.06030 RFO step: Lambda0=3.087937188D-05 Lambda=-8.15983206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07354604 RMS(Int)= 0.03806406 Iteration 2 RMS(Cart)= 0.02540160 RMS(Int)= 0.00607792 Iteration 3 RMS(Cart)= 0.00482851 RMS(Int)= 0.00228771 Iteration 4 RMS(Cart)= 0.00004926 RMS(Int)= 0.00228745 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00228745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 -0.00005 0.00000 0.00011 0.00011 2.89724 R2 2.89961 0.00022 0.00000 -0.00049 -0.00049 2.89912 R3 2.07472 -0.00038 0.00000 -0.00006 -0.00006 2.07465 R4 2.08181 -0.00008 0.00000 -0.00030 -0.00030 2.08151 R5 2.89628 0.00002 0.00000 -0.00006 -0.00006 2.89622 R6 2.07862 -0.00001 0.00000 -0.00017 -0.00017 2.07845 R7 2.07864 -0.00003 0.00000 -0.00005 -0.00005 2.07859 R8 2.07218 -0.00001 0.00000 -0.00005 -0.00005 2.07213 R9 2.07378 -0.00000 0.00000 -0.00002 -0.00002 2.07376 R10 2.07347 0.00001 0.00000 0.00002 0.00002 2.07349 R11 2.08336 -0.00005 0.00000 -0.00062 -0.00062 2.08274 R12 2.07823 -0.00030 0.00000 -0.00022 -0.00022 2.07801 R13 2.89116 0.00131 0.00000 0.00111 0.00111 2.89227 R14 2.73460 -0.00030 0.00000 -0.00214 0.00064 2.73524 R15 2.07617 0.00002 0.00000 0.00001 0.00001 2.07619 R16 2.33071 0.00469 0.00000 0.01217 0.01383 2.34455 R17 2.84858 0.00222 0.00000 0.00248 0.00517 2.85375 R18 2.05499 0.00000 0.00000 0.00031 0.00031 2.05530 R19 4.46443 0.00028 0.00000 -0.01025 -0.01002 4.45441 R20 2.06392 -0.00014 0.00000 -0.00013 -0.00013 2.06379 R21 2.06578 -0.00012 0.00000 -0.00098 -0.00052 2.06526 R22 2.07012 0.00166 0.00000 0.00434 0.00367 2.07378 R23 5.98819 0.00047 0.00000 0.04562 0.04542 6.03361 R24 4.35103 0.00025 0.00000 0.03916 0.03632 4.38736 R25 2.74229 0.00084 0.00000 0.00406 0.00625 2.74854 R26 2.59727 -0.00086 0.00000 0.00054 -0.00133 2.59594 R27 2.11050 0.00008 0.00000 0.00322 0.00322 2.11373 R28 2.11703 -0.00016 0.00000 -0.00140 -0.00140 2.11563 R29 2.11142 0.00039 0.00000 0.00460 0.00117 2.11259 A1 1.98465 -0.00011 0.00000 -0.00024 -0.00024 1.98440 A2 1.93098 -0.00024 0.00000 -0.00382 -0.00382 1.92716 A3 1.90251 0.00009 0.00000 0.00021 0.00021 1.90271 A4 1.88197 0.00038 0.00000 0.00244 0.00244 1.88440 A5 1.90463 -0.00003 0.00000 0.00062 0.00061 1.90525 A6 1.85450 -0.00008 0.00000 0.00093 0.00092 1.85542 A7 1.97590 0.00001 0.00000 0.00008 0.00008 1.97598 A8 1.90657 0.00001 0.00000 0.00021 0.00021 1.90677 A9 1.91079 -0.00005 0.00000 -0.00100 -0.00100 1.90978 A10 1.90782 0.00001 0.00000 0.00049 0.00049 1.90830 A11 1.90895 0.00002 0.00000 0.00007 0.00007 1.90902 A12 1.84955 -0.00000 0.00000 0.00017 0.00017 1.84971 A13 1.94806 -0.00002 0.00000 -0.00022 -0.00022 1.94783 A14 1.93941 0.00000 0.00000 -0.00015 -0.00015 1.93926 A15 1.93826 0.00002 0.00000 0.00033 0.00033 1.93858 A16 1.87927 0.00000 0.00000 0.00005 0.00005 1.87933 A17 1.88029 -0.00001 0.00000 -0.00010 -0.00010 1.88019 A18 1.87544 -0.00000 0.00000 0.00010 0.00010 1.87554 A19 1.92183 -0.00078 0.00000 -0.00193 -0.00193 1.91990 A20 1.89839 -0.00040 0.00000 -0.00234 -0.00234 1.89605 A21 1.95841 0.00131 0.00000 0.00305 0.00305 1.96146 A22 1.85209 0.00021 0.00000 0.00201 0.00201 1.85410 A23 1.91065 -0.00010 0.00000 -0.00078 -0.00077 1.90988 A24 1.91944 -0.00031 0.00000 -0.00009 -0.00009 1.91935 A25 2.07137 -0.00180 0.00000 -0.00707 -0.00759 2.06379 A26 1.92897 0.00015 0.00000 0.00235 0.00258 1.93155 A27 1.84901 0.00236 0.00000 0.01054 0.01065 1.85966 A28 1.91704 0.00090 0.00000 0.00405 0.00407 1.92111 A29 1.91029 -0.00095 0.00000 -0.00618 -0.00538 1.90491 A30 1.75999 -0.00044 0.00000 -0.00315 -0.00379 1.75621 A31 2.12535 0.00039 0.00000 -0.00402 -0.00211 2.12325 A32 1.99613 -0.00014 0.00000 0.00127 -0.00007 1.99606 A33 1.90502 -0.00015 0.00000 0.00063 0.00040 1.90542 A34 1.98619 -0.00023 0.00000 -0.00378 -0.00398 1.98221 A35 1.74774 -0.00020 0.00000 0.00419 0.00324 1.75098 A36 1.59917 0.00029 0.00000 0.00625 0.00654 1.60571 A37 1.93884 0.00049 0.00000 0.00285 0.00263 1.94147 A38 1.95194 -0.00036 0.00000 0.00224 0.00239 1.95433 A39 1.89744 0.00012 0.00000 -0.00179 -0.00195 1.89549 A40 1.89663 -0.00014 0.00000 0.00069 0.00084 1.89747 A41 1.89582 -0.00064 0.00000 -0.00454 -0.00409 1.89173 A42 1.88154 0.00052 0.00000 0.00026 -0.00012 1.88142 A43 1.25842 0.00038 0.00000 -0.01983 -0.01983 1.23858 A44 2.38110 -0.00019 0.00000 0.01487 0.00642 2.38752 A45 2.95811 -0.00017 0.00000 -0.03264 -0.02904 2.92907 A46 1.87403 -0.00100 0.00000 0.02417 0.01319 1.88722 A47 1.98699 -0.00017 0.00000 0.00592 0.00904 1.99603 A48 2.00188 -0.00050 0.00000 -0.01363 -0.01016 1.99172 A49 1.97611 0.00175 0.00000 0.02670 0.01331 1.98941 A50 1.82826 -0.00005 0.00000 -0.00256 -0.00282 1.82545 A51 1.83006 -0.00088 0.00000 -0.01270 -0.00857 1.82149 A52 1.82243 -0.00031 0.00000 -0.00644 -0.00263 1.81980 A53 2.67043 -0.00045 0.00000 0.02225 0.00481 2.67523 A54 0.75252 0.00024 0.00000 -0.00577 -0.00515 0.74737 D1 -3.13063 -0.00015 0.00000 -0.01313 -0.01313 3.13943 D2 -1.00037 -0.00012 0.00000 -0.01230 -0.01230 -1.01266 D3 1.01777 -0.00015 0.00000 -0.01254 -0.01254 1.00523 D4 -1.00977 0.00009 0.00000 -0.01297 -0.01297 -1.02273 D5 1.12050 0.00011 0.00000 -0.01214 -0.01214 1.10836 D6 3.13864 0.00009 0.00000 -0.01238 -0.01238 3.12625 D7 1.02340 -0.00010 0.00000 -0.01391 -0.01390 1.00949 D8 -3.12953 -0.00008 0.00000 -0.01307 -0.01307 3.14058 D9 -1.11139 -0.00010 0.00000 -0.01332 -0.01332 -1.12471 D10 -1.04780 0.00016 0.00000 0.00269 0.00268 -1.04511 D11 0.97491 -0.00025 0.00000 0.00269 0.00269 0.97760 D12 3.10250 -0.00006 0.00000 0.00295 0.00295 3.10545 D13 3.08747 0.00027 0.00000 0.00595 0.00595 3.09342 D14 -1.17301 -0.00014 0.00000 0.00595 0.00595 -1.16706 D15 0.95458 0.00005 0.00000 0.00621 0.00621 0.96079 D16 1.08018 0.00018 0.00000 0.00324 0.00324 1.08342 D17 3.10289 -0.00023 0.00000 0.00324 0.00324 3.10613 D18 -1.05270 -0.00004 0.00000 0.00350 0.00350 -1.04920 D19 3.13870 0.00002 0.00000 -0.00050 -0.00050 3.13820 D20 -1.04646 0.00002 0.00000 -0.00068 -0.00068 -1.04714 D21 1.04016 0.00002 0.00000 -0.00044 -0.00044 1.03972 D22 1.00914 -0.00001 0.00000 -0.00117 -0.00117 1.00797 D23 3.10716 -0.00001 0.00000 -0.00136 -0.00136 3.10580 D24 -1.08940 -0.00000 0.00000 -0.00112 -0.00112 -1.09052 D25 -1.00868 -0.00002 0.00000 -0.00168 -0.00168 -1.01036 D26 1.08935 -0.00003 0.00000 -0.00187 -0.00187 1.08748 D27 -3.10722 -0.00002 0.00000 -0.00163 -0.00163 -3.10884 D28 -3.03207 -0.00036 0.00000 -0.08662 -0.08694 -3.11901 D29 1.01435 -0.00019 0.00000 -0.08844 -0.08854 0.92582 D30 -0.87770 -0.00091 0.00000 -0.09097 -0.09054 -0.96824 D31 1.11189 -0.00019 0.00000 -0.08568 -0.08600 1.02588 D32 -1.12488 -0.00001 0.00000 -0.08750 -0.08760 -1.21247 D33 -3.01693 -0.00073 0.00000 -0.09003 -0.08961 -3.10653 D34 -0.91653 -0.00020 0.00000 -0.08760 -0.08793 -1.00446 D35 3.12990 -0.00003 0.00000 -0.08942 -0.08952 3.04037 D36 1.23784 -0.00075 0.00000 -0.09196 -0.09153 1.14632 D37 0.76813 0.00082 0.00000 0.02461 0.02414 0.79227 D38 -3.01412 0.00074 0.00000 0.01283 0.01290 -3.00122 D39 -1.25189 0.00095 0.00000 0.02112 0.02083 -1.23106 D40 3.01044 0.00030 0.00000 0.02567 0.02508 3.03552 D41 -0.77181 0.00023 0.00000 0.01390 0.01384 -0.75797 D42 0.99042 0.00043 0.00000 0.02219 0.02177 1.01219 D43 -1.35561 -0.00024 0.00000 0.02085 0.01992 -1.33569 D44 1.14532 -0.00032 0.00000 0.00908 0.00868 1.15400 D45 2.90755 -0.00011 0.00000 0.01737 0.01661 2.92416 D46 1.14767 0.00085 0.00000 -0.09958 -0.09995 1.04772 D47 -2.88290 -0.00040 0.00000 -0.10520 -0.10565 -2.98854 D48 -0.86309 0.00004 0.00000 -0.10452 -0.10492 -0.96800 D49 -3.04629 0.00001 0.00000 0.02202 0.02186 -3.02443 D50 -0.92381 -0.00008 0.00000 0.02649 0.02650 -0.89731 D51 1.15171 0.00042 0.00000 0.02702 0.02654 1.17825 D52 0.73266 0.00006 0.00000 0.03206 0.03172 0.76438 D53 2.85514 -0.00003 0.00000 0.03653 0.03636 2.89151 D54 -1.35252 0.00047 0.00000 0.03705 0.03640 -1.31612 D55 -0.94872 -0.00012 0.00000 0.02400 0.02384 -0.92488 D56 1.17376 -0.00021 0.00000 0.02847 0.02848 1.20224 D57 -3.03391 0.00029 0.00000 0.02900 0.02852 -3.00539 D58 1.80344 0.00042 0.00000 -0.00630 -0.00431 1.79913 D59 -0.44679 0.00016 0.00000 -0.00436 -0.00396 -0.45075 D60 -2.44573 0.00036 0.00000 -0.00228 -0.00166 -2.44739 D61 -0.79124 0.00020 0.00000 -0.00777 -0.00786 -0.79910 D62 1.35539 0.00048 0.00000 -0.00220 -0.00234 1.35305 D63 -2.87615 -0.00007 0.00000 -0.00706 -0.00680 -2.88295 D64 -0.28049 0.00036 0.00000 -0.07156 -0.07236 -0.35286 D65 -2.39233 0.00008 0.00000 -0.07124 -0.07195 -2.46429 D66 1.83868 0.00030 0.00000 -0.06975 -0.07069 1.76800 D67 0.66406 0.00033 0.00000 0.01261 0.01295 0.67701 D68 0.15925 -0.00006 0.00000 -0.27734 -0.27808 -0.11883 D69 -2.93504 0.00094 0.00000 0.20254 0.20146 -2.73358 D70 2.33516 -0.00005 0.00000 -0.22822 -0.23091 2.10426 D71 -1.84236 -0.00064 0.00000 -0.23768 -0.23556 -2.07792 D72 0.24692 -0.00008 0.00000 -0.23593 -0.23655 0.01038 D73 -0.45412 0.00003 0.00000 0.49781 0.49741 0.04329 D74 -2.63013 -0.00022 0.00000 0.48281 0.48386 -2.14627 D75 1.73514 0.00027 0.00000 0.49273 0.49104 2.22618 Item Value Threshold Converged? Maximum Force 0.004692 0.000015 NO RMS Force 0.000634 0.000010 NO Maximum Displacement 0.385082 0.000060 NO RMS Displacement 0.089004 0.000040 NO Predicted change in Energy=-6.563381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065645 0.100232 0.039074 2 6 0 0.006542 -0.047081 1.563428 3 6 0 1.440826 -0.042965 2.103531 4 1 0 1.461497 -0.146207 3.194985 5 1 0 2.025220 -0.869377 1.679515 6 1 0 1.956520 0.890798 1.846444 7 1 0 -0.562130 0.768396 2.033878 8 1 0 -0.494333 -0.978778 1.864985 9 6 0 -1.496667 0.094455 -0.513871 10 1 0 -1.996830 -0.853071 -0.255524 11 1 0 -2.069175 0.890087 -0.015471 12 6 0 -1.536149 0.293848 -2.030838 13 6 0 -2.827802 0.338002 -2.682552 14 6 0 -3.970868 1.150298 -2.122110 15 1 0 -4.893824 0.970155 -2.677459 16 1 0 -4.148644 0.931863 -1.066134 17 1 0 -3.718241 2.214882 -2.206511 18 1 0 -2.782168 0.343344 -3.769199 19 1 0 -0.884274 -0.433020 -2.534621 20 1 0 0.416478 1.033957 -0.278745 21 1 0 0.505755 -0.717457 -0.428005 22 1 0 -0.926192 1.348635 -2.264647 23 8 0 0.026114 2.438795 -2.406536 24 6 0 -0.680223 3.611993 -2.515053 25 1 0 -0.451031 4.363889 -1.719285 26 1 0 -0.512641 4.159532 -3.477079 27 1 0 -1.789226 3.481322 -2.461994 28 35 0 -3.784855 -1.815903 -2.650979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533156 0.000000 3 C 2.559677 1.532611 0.000000 4 H 3.514637 2.188310 1.096521 0.000000 5 H 2.828941 2.182820 1.097389 1.771273 0.000000 6 H 2.825020 2.182231 1.097246 1.771720 1.769407 7 H 2.161523 1.099870 2.162173 2.505940 3.082572 8 H 2.163790 1.099942 2.162751 2.507458 2.528738 9 C 1.534146 2.568043 3.936819 4.750186 4.259531 10 H 2.173717 2.823420 4.247221 4.936162 4.463353 11 H 2.154293 2.771246 4.204861 4.883296 4.767888 12 C 2.546449 3.926178 5.105764 6.040593 5.272870 13 C 3.885009 5.119584 6.424400 7.292324 6.636054 14 C 4.585207 5.553080 6.968956 7.711227 7.381362 15 H 5.607818 6.559991 8.000754 8.724790 8.380946 16 H 4.310913 5.013831 6.499172 7.126925 6.992828 17 H 4.780780 5.762198 7.091566 7.847330 7.589545 18 H 4.684179 6.030443 7.243746 8.169958 7.366827 19 H 2.752892 4.211473 5.202950 6.197846 5.139504 20 H 1.097859 2.174923 2.807897 3.814663 3.169465 21 H 1.101488 2.159727 2.781721 3.790228 2.602594 22 H 2.757931 4.179973 5.159487 6.143549 5.402483 23 O 3.385012 4.684077 5.338656 6.334003 5.624610 24 C 4.385629 5.522181 6.260103 7.163489 6.707943 25 H 4.628079 5.517448 6.132976 6.938932 6.713473 26 H 5.388975 6.585731 7.253980 8.182484 7.636827 27 H 4.545089 5.646099 6.610435 7.465091 7.115523 28 Br 4.973980 5.938404 7.283983 8.030404 7.307944 6 7 8 9 10 6 H 0.000000 7 H 2.528579 0.000000 8 H 3.082587 1.756627 0.000000 9 C 4.257905 2.796173 2.795614 0.000000 10 H 4.805031 3.151012 2.601895 1.102139 0.000000 11 H 4.435420 2.546728 3.083650 1.099635 1.761095 12 C 5.252467 4.206640 4.228758 1.530524 2.163189 13 C 6.611137 5.250069 5.278170 2.556249 2.828362 14 C 7.137976 5.388653 5.702297 3.134152 3.375568 15 H 8.209702 6.403200 6.617224 4.121727 4.193149 16 H 6.764454 4.743404 5.059248 2.835353 2.910907 17 H 7.098068 5.480352 6.096731 3.506655 4.022679 18 H 7.368196 6.227755 6.223039 3.508791 3.793952 19 H 5.386682 4.734803 4.450443 2.176393 2.570702 20 H 2.628432 2.525157 3.078353 2.144312 3.063570 21 H 3.140752 3.067410 2.515208 2.162468 2.512184 22 H 5.041896 4.352762 4.759960 2.227920 3.167073 23 O 4.920427 4.780537 5.495140 3.375940 4.422164 24 C 5.777540 5.365889 6.347793 4.128485 5.174526 25 H 5.529293 5.198667 6.433735 4.557899 5.634603 26 H 6.717237 6.470927 7.412167 5.125794 6.140637 27 H 6.269296 5.392458 6.347597 3.918117 4.868117 28 Br 7.779231 6.245994 5.649977 3.667765 3.140427 11 12 13 14 15 11 H 0.000000 12 C 2.168254 0.000000 13 C 2.827302 1.447429 0.000000 14 C 2.849926 2.582575 1.510139 0.000000 15 H 3.882169 3.485612 2.160576 1.092113 0.000000 16 H 2.330200 2.857070 2.170277 1.092888 1.775705 17 H 3.045515 2.912518 2.131238 1.097398 1.775706 18 H 3.859762 2.139372 1.087617 2.185654 2.458430 19 H 3.082325 1.098670 2.096106 3.493441 4.250388 20 H 2.503694 2.725865 4.097316 4.760287 5.827281 21 H 3.063437 2.785890 4.160478 5.137962 6.087982 22 H 2.564269 1.240681 2.193661 3.054458 4.006965 23 O 3.536372 2.680040 3.554484 4.209156 5.141604 24 C 3.947895 3.460804 3.919079 4.128280 4.975955 25 H 4.193885 4.223716 4.773332 4.783167 5.672208 26 H 5.009472 4.252375 4.538209 4.780248 5.477799 27 H 3.574682 3.226443 3.317793 3.210725 3.998864 28 Br 4.148715 3.145203 2.357170 3.018717 2.998772 16 17 18 19 20 16 H 0.000000 17 H 1.769702 0.000000 18 H 3.085477 2.611682 0.000000 19 H 3.830859 3.892354 2.393517 0.000000 20 H 4.633654 4.712406 4.784511 2.988805 0.000000 21 H 4.979046 5.440941 4.806174 2.539865 1.760028 22 H 3.463284 2.923920 2.592091 1.802481 2.417766 23 O 4.636392 3.756374 3.759550 3.015383 2.579428 24 C 4.616537 3.358076 4.083519 4.050204 3.584704 25 H 5.087018 3.940848 5.079481 4.884957 3.730439 26 H 5.426880 3.958773 4.449650 4.702964 4.567475 27 H 3.743665 2.321690 3.541415 4.018244 3.952379 28 Br 3.192850 4.055763 2.630236 3.215474 5.603605 21 22 23 24 25 21 H 0.000000 22 H 3.113272 0.000000 23 O 3.755871 1.454465 0.000000 24 C 4.950399 2.290414 1.373711 0.000000 25 H 5.329438 3.100799 2.099039 1.118536 0.000000 26 H 5.841147 3.089038 2.096963 1.119543 1.770706 27 H 5.199402 2.309139 2.094133 1.117935 1.766722 28 Br 4.955555 4.281998 5.717140 6.254540 7.083238 26 27 28 26 H 0.000000 27 H 1.766362 0.000000 28 Br 6.862627 5.663818 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 -2.204702 -0.842738 0.262270 2 6 0 -3.037544 -1.823346 -0.571605 3 6 0 -4.400849 -2.140771 0.052525 4 1 0 -4.974989 -2.840686 -0.566218 5 1 0 -4.285242 -2.591956 1.046169 6 1 0 -5.001548 -1.230392 0.172185 7 1 0 -3.186093 -1.407519 -1.578946 8 1 0 -2.473031 -2.757223 -0.709705 9 6 0 -0.836142 -0.519496 -0.351050 10 1 0 -0.242390 -1.442141 -0.455429 11 1 0 -0.989546 -0.135758 -1.370075 12 6 0 -0.051645 0.499612 0.478701 13 6 0 1.248354 0.918080 -0.000816 14 6 0 1.478430 1.287360 -1.446921 15 1 0 2.537790 1.461891 -1.646937 16 1 0 1.115407 0.514539 -2.129098 17 1 0 0.928268 2.211744 -1.663993 18 1 0 1.808185 1.533600 0.699638 19 1 0 0.019342 0.174803 1.525857 20 1 0 -2.747146 0.102187 0.397043 21 1 0 -2.059180 -1.262323 1.270262 22 1 0 -0.781606 1.495806 0.597217 23 8 0 -1.829894 2.465480 0.873428 24 6 0 -1.696076 3.504448 -0.015233 25 1 0 -2.591349 3.675260 -0.663642 26 1 0 -1.503351 4.496498 0.466502 27 1 0 -0.851065 3.379592 -0.736444 28 35 0 2.769078 -0.868590 0.226028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8430333 0.3790949 0.2828351 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 782.4646305520 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 -0.004790 0.001093 -0.005373 Ang= -0.83 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= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 525 503. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-14 for 1591 1561. Error on total polarization charges = 0.01234 SCF Done: E(RB3LYP) = -2962.69512606 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165892 -0.000144964 0.000000493 2 6 0.000051339 0.000077171 0.000027107 3 6 0.000008552 -0.000025183 -0.000002963 4 1 -0.000011967 0.000007426 -0.000002714 5 1 -0.000002569 0.000004175 0.000009411 6 1 0.000001282 0.000004321 0.000007349 7 1 0.000015257 0.000002895 -0.000001061 8 1 -0.000029252 0.000028852 -0.000045602 9 6 -0.000580284 -0.000413480 -0.000089522 10 1 -0.000089787 0.000046712 0.000134235 11 1 0.000234942 -0.000009975 0.000016337 12 6 -0.000218652 -0.000728470 0.000398829 13 6 0.000892623 -0.000711276 -0.000003526 14 6 -0.000235199 0.000449556 0.000379469 15 1 0.000047261 0.000353494 0.000046198 16 1 -0.000309136 -0.000294949 -0.000076774 17 1 -0.000328519 0.000358187 -0.000008452 18 1 -0.000045631 0.000038151 -0.000009012 19 1 0.000143328 0.000093913 0.000026783 20 1 -0.000019110 -0.000123377 -0.000057787 21 1 0.000033722 0.000078332 0.000001373 22 1 0.000471115 0.001515364 -0.000885871 23 8 -0.000302514 0.000801436 -0.000198318 24 6 0.000571405 -0.000942016 0.000349862 25 1 0.000018237 -0.000024643 0.000090459 26 1 -0.000089443 -0.000016638 0.000113742 27 1 -0.000004893 -0.000015037 -0.000323766 28 35 -0.000056215 -0.000409979 0.000103720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515364 RMS 0.000335376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001521844 RMS 0.000201916 Search for a saddle point. Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04957 -0.00009 0.00057 0.00114 0.00222 Eigenvalues --- 0.00267 0.00284 0.00362 0.00438 0.00641 Eigenvalues --- 0.01139 0.01266 0.01836 0.02360 0.02655 Eigenvalues --- 0.03092 0.03224 0.03601 0.03884 0.03950 Eigenvalues --- 0.03976 0.04016 0.04068 0.04314 0.04423 Eigenvalues --- 0.04713 0.04720 0.05146 0.05792 0.06438 Eigenvalues --- 0.06700 0.07052 0.07280 0.07328 0.07480 Eigenvalues --- 0.07901 0.08115 0.08350 0.09871 0.10925 Eigenvalues --- 0.11362 0.11610 0.12190 0.12486 0.13093 Eigenvalues --- 0.13442 0.13577 0.14018 0.14723 0.16117 Eigenvalues --- 0.16342 0.18802 0.19624 0.22442 0.22795 Eigenvalues --- 0.26229 0.27256 0.27567 0.27761 0.28381 Eigenvalues --- 0.29336 0.30875 0.30923 0.32091 0.32229 Eigenvalues --- 0.32400 0.32840 0.33217 0.33297 0.33325 Eigenvalues --- 0.33436 0.33511 0.33694 0.33733 0.34475 Eigenvalues --- 0.35174 0.38478 0.42394 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72160 0.46174 0.38447 -0.11358 -0.10429 A35 D61 D63 A27 R23 1 -0.08604 -0.08428 -0.07738 -0.06633 0.06278 RFO step: Lambda0=1.136570600D-05 Lambda=-1.96055677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06647614 RMS(Int)= 0.00298802 Iteration 2 RMS(Cart)= 0.00359330 RMS(Int)= 0.00052895 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00052891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 -0.00003 0.00000 -0.00024 -0.00024 2.89701 R2 2.89912 -0.00011 0.00000 0.00002 0.00002 2.89914 R3 2.07465 -0.00009 0.00000 0.00029 0.00029 2.07494 R4 2.08151 -0.00004 0.00000 -0.00017 -0.00017 2.08134 R5 2.89622 0.00001 0.00000 -0.00004 -0.00004 2.89617 R6 2.07845 -0.00000 0.00000 -0.00010 -0.00010 2.07835 R7 2.07859 -0.00003 0.00000 -0.00001 -0.00001 2.07858 R8 2.07213 -0.00001 0.00000 -0.00003 -0.00003 2.07210 R9 2.07376 -0.00001 0.00000 -0.00004 -0.00004 2.07372 R10 2.07349 0.00001 0.00000 0.00003 0.00003 2.07352 R11 2.08274 0.00003 0.00000 -0.00022 -0.00022 2.08252 R12 2.07801 -0.00012 0.00000 -0.00013 -0.00013 2.07788 R13 2.89227 0.00004 0.00000 -0.00015 -0.00015 2.89212 R14 2.73524 -0.00028 0.00000 0.00337 0.00344 2.73868 R15 2.07619 0.00001 0.00000 0.00016 0.00016 2.07634 R16 2.34455 0.00152 0.00000 0.00643 0.00640 2.35095 R17 2.85375 0.00083 0.00000 0.00714 0.00704 2.86079 R18 2.05530 0.00000 0.00000 0.00020 0.00020 2.05550 R19 4.45441 0.00028 0.00000 -0.01606 -0.01608 4.43832 R20 2.06379 -0.00012 0.00000 0.00026 0.00026 2.06406 R21 2.06526 0.00003 0.00000 0.00043 0.00033 2.06559 R22 2.07378 0.00028 0.00000 0.00132 0.00137 2.07515 R23 6.03361 0.00019 0.00000 -0.01414 -0.01401 6.01961 R24 4.38736 0.00013 0.00000 -0.02108 -0.02110 4.36625 R25 2.74854 -0.00014 0.00000 0.01247 0.01247 2.76100 R26 2.59594 -0.00101 0.00000 -0.00395 -0.00404 2.59190 R27 2.11373 0.00005 0.00000 0.00189 0.00189 2.11562 R28 2.11563 -0.00012 0.00000 -0.00052 -0.00052 2.11511 R29 2.11259 0.00017 0.00000 0.00016 0.00010 2.11269 A1 1.98440 0.00008 0.00000 0.00158 0.00158 1.98598 A2 1.92716 -0.00003 0.00000 -0.00076 -0.00076 1.92640 A3 1.90271 0.00002 0.00000 0.00061 0.00061 1.90332 A4 1.88440 -0.00005 0.00000 -0.00073 -0.00073 1.88368 A5 1.90525 -0.00001 0.00000 0.00012 0.00012 1.90536 A6 1.85542 -0.00003 0.00000 -0.00100 -0.00100 1.85443 A7 1.97598 0.00003 0.00000 0.00027 0.00027 1.97625 A8 1.90677 -0.00000 0.00000 -0.00021 -0.00021 1.90657 A9 1.90978 -0.00004 0.00000 -0.00043 -0.00043 1.90935 A10 1.90830 -0.00002 0.00000 0.00012 0.00012 1.90842 A11 1.90902 0.00003 0.00000 0.00019 0.00019 1.90921 A12 1.84971 0.00001 0.00000 0.00004 0.00004 1.84976 A13 1.94783 -0.00001 0.00000 -0.00016 -0.00016 1.94768 A14 1.93926 0.00002 0.00000 0.00011 0.00011 1.93936 A15 1.93858 0.00000 0.00000 -0.00002 -0.00002 1.93856 A16 1.87933 0.00000 0.00000 0.00008 0.00008 1.87940 A17 1.88019 -0.00000 0.00000 -0.00008 -0.00008 1.88011 A18 1.87554 -0.00000 0.00000 0.00008 0.00008 1.87563 A19 1.91990 0.00002 0.00000 0.00088 0.00088 1.92078 A20 1.89605 0.00002 0.00000 -0.00074 -0.00074 1.89531 A21 1.96146 -0.00026 0.00000 -0.00315 -0.00315 1.95831 A22 1.85410 -0.00005 0.00000 0.00070 0.00070 1.85480 A23 1.90988 0.00023 0.00000 0.00274 0.00274 1.91263 A24 1.91935 0.00005 0.00000 -0.00024 -0.00025 1.91910 A25 2.06379 -0.00042 0.00000 -0.00519 -0.00494 2.05885 A26 1.93155 0.00006 0.00000 0.00136 0.00113 1.93268 A27 1.85966 0.00044 0.00000 0.00748 0.00781 1.86746 A28 1.92111 0.00019 0.00000 0.00075 0.00096 1.92207 A29 1.90491 -0.00015 0.00000 -0.00321 -0.00408 1.90083 A30 1.75621 -0.00008 0.00000 -0.00031 -0.00001 1.75620 A31 2.12325 -0.00004 0.00000 -0.00074 -0.00126 2.12199 A32 1.99606 -0.00002 0.00000 -0.00181 -0.00173 1.99433 A33 1.90542 0.00006 0.00000 0.00090 0.00142 1.90684 A34 1.98221 0.00001 0.00000 -0.00487 -0.00475 1.97746 A35 1.75098 -0.00005 0.00000 0.00613 0.00607 1.75706 A36 1.60571 0.00009 0.00000 0.00446 0.00442 1.61013 A37 1.94147 0.00015 0.00000 0.00084 0.00103 1.94250 A38 1.95433 -0.00015 0.00000 -0.00051 -0.00041 1.95392 A39 1.89549 0.00009 0.00000 0.00229 0.00134 1.89684 A40 1.89747 -0.00009 0.00000 -0.00059 -0.00071 1.89676 A41 1.89173 -0.00018 0.00000 -0.00404 -0.00360 1.88814 A42 1.88142 0.00018 0.00000 0.00192 0.00227 1.88368 A43 1.23858 0.00024 0.00000 0.00839 0.00822 1.24680 A44 2.38752 -0.00027 0.00000 0.01383 0.01125 2.39877 A45 2.92907 -0.00020 0.00000 -0.00819 -0.00560 2.92346 A46 1.88722 -0.00034 0.00000 -0.00630 -0.00934 1.87788 A47 1.99603 -0.00009 0.00000 0.00522 0.00582 2.00185 A48 1.99172 -0.00001 0.00000 -0.00343 -0.00292 1.98880 A49 1.98941 0.00026 0.00000 0.00313 0.00087 1.99029 A50 1.82545 0.00003 0.00000 -0.00157 -0.00160 1.82384 A51 1.82149 -0.00003 0.00000 -0.00290 -0.00230 1.81919 A52 1.81980 -0.00019 0.00000 -0.00123 -0.00048 1.81932 A53 2.67523 0.00024 0.00000 0.00280 -0.00018 2.67505 A54 0.74737 0.00010 0.00000 0.00351 0.00349 0.75086 D1 3.13943 0.00004 0.00000 -0.00746 -0.00746 3.13197 D2 -1.01266 0.00003 0.00000 -0.00728 -0.00728 -1.01994 D3 1.00523 0.00001 0.00000 -0.00758 -0.00758 0.99765 D4 -1.02273 0.00001 0.00000 -0.00786 -0.00786 -1.03059 D5 1.10836 0.00000 0.00000 -0.00767 -0.00767 1.10069 D6 3.12625 -0.00002 0.00000 -0.00797 -0.00797 3.11828 D7 1.00949 -0.00003 0.00000 -0.00914 -0.00914 1.00036 D8 3.14058 -0.00004 0.00000 -0.00895 -0.00895 3.13163 D9 -1.12471 -0.00006 0.00000 -0.00925 -0.00925 -1.13396 D10 -1.04511 -0.00003 0.00000 -0.02404 -0.02404 -1.06915 D11 0.97760 -0.00006 0.00000 -0.02314 -0.02314 0.95446 D12 3.10545 -0.00016 0.00000 -0.02602 -0.02602 3.07943 D13 3.09342 -0.00001 0.00000 -0.02359 -0.02359 3.06982 D14 -1.16706 -0.00005 0.00000 -0.02270 -0.02270 -1.18975 D15 0.96079 -0.00014 0.00000 -0.02557 -0.02557 0.93522 D16 1.08342 0.00005 0.00000 -0.02209 -0.02209 1.06133 D17 3.10613 0.00002 0.00000 -0.02119 -0.02119 3.08494 D18 -1.04920 -0.00007 0.00000 -0.02407 -0.02407 -1.07327 D19 3.13820 -0.00000 0.00000 -0.00166 -0.00166 3.13655 D20 -1.04714 0.00000 0.00000 -0.00159 -0.00159 -1.04873 D21 1.03972 0.00001 0.00000 -0.00143 -0.00143 1.03829 D22 1.00797 -0.00000 0.00000 -0.00166 -0.00166 1.00631 D23 3.10580 0.00000 0.00000 -0.00159 -0.00159 3.10421 D24 -1.09052 0.00001 0.00000 -0.00143 -0.00143 -1.09195 D25 -1.01036 -0.00001 0.00000 -0.00188 -0.00188 -1.01224 D26 1.08748 -0.00001 0.00000 -0.00182 -0.00182 1.08566 D27 -3.10884 -0.00000 0.00000 -0.00166 -0.00166 -3.11050 D28 -3.11901 -0.00001 0.00000 -0.03323 -0.03288 3.13130 D29 0.92582 0.00003 0.00000 -0.03096 -0.03092 0.89490 D30 -0.96824 -0.00014 0.00000 -0.03492 -0.03532 -1.00356 D31 1.02588 -0.00002 0.00000 -0.03416 -0.03381 0.99207 D32 -1.21247 0.00001 0.00000 -0.03190 -0.03185 -1.24433 D33 -3.10653 -0.00015 0.00000 -0.03586 -0.03625 3.14040 D34 -1.00446 -0.00013 0.00000 -0.03646 -0.03611 -1.04056 D35 3.04037 -0.00009 0.00000 -0.03419 -0.03415 3.00622 D36 1.14632 -0.00025 0.00000 -0.03815 -0.03855 1.10777 D37 0.79227 0.00013 0.00000 0.01363 0.01379 0.80606 D38 -3.00122 0.00005 0.00000 0.00008 -0.00005 -3.00127 D39 -1.23106 0.00017 0.00000 0.00503 0.00517 -1.22589 D40 3.03552 0.00004 0.00000 0.01169 0.01195 3.04747 D41 -0.75797 -0.00004 0.00000 -0.00186 -0.00189 -0.75987 D42 1.01219 0.00008 0.00000 0.00309 0.00333 1.01551 D43 -1.33569 -0.00003 0.00000 0.01006 0.01033 -1.32536 D44 1.15400 -0.00012 0.00000 -0.00349 -0.00351 1.15049 D45 2.92416 0.00001 0.00000 0.00146 0.00171 2.92587 D46 1.04772 0.00027 0.00000 0.01690 0.01676 1.06448 D47 -2.98854 -0.00005 0.00000 0.01343 0.01322 -2.97532 D48 -0.96800 0.00007 0.00000 0.01291 0.01276 -0.95524 D49 -3.02443 -0.00014 0.00000 -0.02357 -0.02387 -3.04831 D50 -0.89731 -0.00025 0.00000 -0.02409 -0.02434 -0.92165 D51 1.17825 -0.00006 0.00000 -0.02055 -0.02092 1.15733 D52 0.76438 -0.00005 0.00000 -0.01113 -0.01116 0.75322 D53 2.89151 -0.00016 0.00000 -0.01165 -0.01163 2.87988 D54 -1.31612 0.00003 0.00000 -0.00811 -0.00820 -1.32432 D55 -0.92488 -0.00012 0.00000 -0.01779 -0.01774 -0.94262 D56 1.20224 -0.00023 0.00000 -0.01831 -0.01821 1.18403 D57 -3.00539 -0.00004 0.00000 -0.01477 -0.01478 -3.02017 D58 1.79913 0.00003 0.00000 0.00715 0.00690 1.80602 D59 -0.45075 0.00007 0.00000 0.00392 0.00401 -0.44674 D60 -2.44739 0.00005 0.00000 0.00720 0.00714 -2.44025 D61 -0.79910 0.00014 0.00000 0.01269 0.01262 -0.78648 D62 1.35305 0.00017 0.00000 0.01299 0.01315 1.36620 D63 -2.88295 0.00000 0.00000 0.00894 0.00975 -2.87320 D64 -0.35286 0.00008 0.00000 -0.08511 -0.08497 -0.43782 D65 -2.46429 -0.00004 0.00000 -0.08508 -0.08487 -2.54916 D66 1.76800 0.00006 0.00000 -0.08326 -0.08333 1.68466 D67 0.67701 0.00004 0.00000 -0.00788 -0.00793 0.66908 D68 -0.11883 0.00009 0.00000 0.15933 0.15957 0.04074 D69 -2.73358 0.00040 0.00000 0.13846 0.13819 -2.59539 D70 2.10426 -0.00001 0.00000 -0.13011 -0.13041 1.97385 D71 -2.07792 -0.00004 0.00000 -0.13083 -0.13031 -2.20823 D72 0.01038 -0.00010 0.00000 -0.13269 -0.13252 -0.12214 D73 0.04329 0.00008 0.00000 0.04494 0.04502 0.08831 D74 -2.14627 0.00005 0.00000 0.03848 0.03879 -2.10748 D75 2.22618 0.00010 0.00000 0.04168 0.04154 2.26772 Item Value Threshold Converged? Maximum Force 0.001522 0.000015 NO RMS Force 0.000202 0.000010 NO Maximum Displacement 0.341507 0.000060 NO RMS Displacement 0.066402 0.000040 NO Predicted change in Energy=-1.066883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067755 0.087567 0.020713 2 6 0 0.010260 0.009475 1.549764 3 6 0 1.447504 -0.026235 2.080690 4 1 0 1.472035 -0.076821 3.175754 5 1 0 1.990079 -0.898410 1.694505 6 1 0 2.003290 0.869158 1.775151 7 1 0 -0.517225 0.871319 1.984024 8 1 0 -0.529954 -0.883136 1.898007 9 6 0 -1.501238 0.110498 -0.525403 10 1 0 -2.028461 -0.814759 -0.241877 11 1 0 -2.046448 0.935466 -0.044553 12 6 0 -1.538094 0.276461 -2.046377 13 6 0 -2.833309 0.301070 -2.696098 14 6 0 -3.974598 1.137357 -2.157706 15 1 0 -4.895288 0.959632 -2.717849 16 1 0 -4.164242 0.937267 -1.099979 17 1 0 -3.711296 2.198618 -2.259042 18 1 0 -2.788764 0.282589 -3.782753 19 1 0 -0.884442 -0.459905 -2.533987 20 1 0 0.446859 0.986785 -0.342898 21 1 0 0.470055 -0.771165 -0.411052 22 1 0 -0.933739 1.330954 -2.311907 23 8 0 0.022714 2.421290 -2.488155 24 6 0 -0.676406 3.599797 -2.428411 25 1 0 -0.442734 4.237715 -1.538567 26 1 0 -0.508940 4.272479 -3.307169 27 1 0 -1.786085 3.469478 -2.389380 28 35 0 -3.785747 -1.843921 -2.606217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533030 0.000000 3 C 2.559779 1.532589 0.000000 4 H 3.514578 2.188167 1.096506 0.000000 5 H 2.829914 2.182863 1.097367 1.771292 0.000000 6 H 2.824564 2.182206 1.097261 1.771665 1.769456 7 H 2.161221 1.099817 2.162200 2.505263 3.082586 8 H 2.163359 1.099936 2.162867 2.508135 2.528282 9 C 1.534159 2.569270 3.937702 4.751211 4.258543 10 H 2.174284 2.836498 4.254224 4.947547 4.461528 11 H 2.153699 2.762128 4.201099 4.875943 4.762455 12 C 2.543706 3.924399 5.102755 6.037908 5.274706 13 C 3.882645 5.118423 6.422632 7.290914 6.631834 14 C 4.594670 5.558466 6.979767 7.719186 7.386559 15 H 5.618301 6.571128 8.014296 8.737940 8.386267 16 H 4.331183 5.030745 6.522016 7.146879 7.003893 17 H 4.788446 5.757545 7.099047 7.847391 7.597881 18 H 4.680628 6.028669 7.240256 8.167275 7.364268 19 H 2.737370 4.206879 5.188573 6.188770 5.131794 20 H 1.098014 2.174379 2.810922 3.816170 3.175925 21 H 1.101400 2.160002 2.778328 3.788304 2.600007 22 H 2.781557 4.189265 5.177566 6.154998 5.437841 23 O 3.427662 4.703381 5.375384 6.357747 5.690833 24 C 4.324861 5.402573 6.163692 7.038464 6.659012 25 H 4.449235 5.255568 5.903668 6.671310 6.538434 26 H 5.364973 6.483253 7.164890 8.054127 7.615769 27 H 4.494277 5.542141 6.531281 7.359503 7.072197 28 Br 4.945187 5.925953 7.256583 8.012372 7.262945 6 7 8 9 10 6 H 0.000000 7 H 2.529156 0.000000 8 H 3.082686 1.756609 0.000000 9 C 4.260262 2.800777 2.793496 0.000000 10 H 4.812379 3.175110 2.613293 1.102022 0.000000 11 H 4.440282 2.541213 3.062778 1.099565 1.761405 12 C 5.243736 4.200019 4.233104 1.530445 2.165049 13 C 6.611163 5.252901 5.273859 2.553947 2.813548 14 C 7.160617 5.401678 5.691816 3.136297 3.356875 15 H 8.233202 6.425173 6.614988 4.128853 4.183014 16 H 6.805106 4.776626 5.050726 2.846976 2.892662 17 H 7.120300 5.474251 6.074471 3.500015 3.997666 18 H 7.361938 6.225930 6.223517 3.506802 3.784182 19 H 5.354818 4.724344 4.466246 2.177201 2.586207 20 H 2.631054 2.521380 3.077730 2.143891 3.063164 21 H 3.133839 3.067387 2.518791 2.162499 2.504616 22 H 5.054052 4.340480 4.773742 2.236775 3.176086 23 O 4.950512 4.763856 5.519337 3.393314 4.441294 24 C 5.683933 5.190328 6.231856 4.059186 5.108550 25 H 5.320802 4.873070 6.167719 4.379595 5.451920 26 H 6.612403 6.290046 7.326300 5.103426 6.130656 27 H 6.201963 5.242814 6.237371 3.852050 4.798458 28 Br 7.750493 6.255084 5.640153 3.656299 3.120470 11 12 13 14 15 11 H 0.000000 12 C 2.167950 0.000000 13 C 2.837658 1.449249 0.000000 14 C 2.867741 2.586520 1.513864 0.000000 15 H 3.906787 3.491182 2.164703 1.092253 0.000000 16 H 2.366216 2.868620 2.173413 1.093063 1.775509 17 H 3.044870 2.909076 2.136017 1.098122 1.774099 18 H 3.866706 2.139910 1.087724 2.185774 2.455576 19 H 3.081331 1.098753 2.098438 3.498842 4.258612 20 H 2.511618 2.710431 4.094784 4.781787 5.846338 21 H 3.062630 2.793648 4.157323 5.142781 6.091296 22 H 2.556448 1.244069 2.194682 3.050915 3.999568 23 O 3.529914 2.689160 3.563066 4.211435 5.135752 24 C 3.828636 3.454421 3.950379 4.124920 4.985300 25 H 3.963436 4.141162 4.748885 4.740213 5.653475 26 H 4.913680 4.314733 4.642003 4.812592 5.528319 27 H 3.462256 3.220948 3.351054 3.206564 4.009285 28 Br 4.160803 3.140284 2.348660 3.020736 3.017193 16 17 18 19 20 16 H 0.000000 17 H 1.771889 0.000000 18 H 3.085096 2.616090 0.000000 19 H 3.842597 3.890301 2.395235 0.000000 20 H 4.673101 4.736075 4.774698 2.943831 0.000000 21 H 4.986990 5.451457 4.806107 2.537400 1.759423 22 H 3.472738 2.910406 2.589126 1.805249 2.429300 23 O 4.654026 3.747654 3.762238 3.020979 2.615306 24 C 4.584626 3.347021 4.159348 4.066400 3.526885 25 H 4.993490 3.919248 5.116957 4.822199 3.576247 26 H 5.418170 3.956584 4.619849 4.809809 4.527277 27 H 3.705439 2.310522 3.619822 4.034094 3.916362 28 Br 3.185438 4.058102 2.626834 3.215321 5.572294 21 22 23 24 25 21 H 0.000000 22 H 3.162719 0.000000 23 O 3.834871 1.461061 0.000000 24 C 4.948679 2.286360 1.371575 0.000000 25 H 5.214725 3.047688 2.101847 1.119537 0.000000 26 H 5.897819 3.134258 2.092926 1.119269 1.770183 27 H 5.194901 2.303428 2.092894 1.117986 1.765974 28 Br 4.907281 4.277897 5.719296 6.271658 7.021532 26 27 28 26 H 0.000000 27 H 1.765856 0.000000 28 Br 6.974177 5.681362 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 -2.174559 -0.869520 0.271843 2 6 0 -3.022747 -1.809122 -0.592972 3 6 0 -4.363017 -2.178981 0.051783 4 1 0 -4.949272 -2.846703 -0.590695 5 1 0 -4.212598 -2.687910 1.012294 6 1 0 -4.968366 -1.284308 0.244381 7 1 0 -3.206106 -1.336524 -1.568998 8 1 0 -2.453025 -2.726313 -0.802820 9 6 0 -0.823849 -0.501564 -0.355719 10 1 0 -0.216058 -1.408902 -0.503306 11 1 0 -1.004383 -0.085374 -1.357336 12 6 0 -0.045550 0.504440 0.495437 13 6 0 1.257261 0.929375 0.023805 14 6 0 1.484814 1.337431 -1.416158 15 1 0 2.541296 1.535500 -1.610149 16 1 0 1.137390 0.573945 -2.116995 17 1 0 0.921475 2.259097 -1.613771 18 1 0 1.815061 1.533845 0.735578 19 1 0 0.022712 0.161985 1.537226 20 1 0 -2.719607 0.062533 0.471423 21 1 0 -2.001458 -1.341259 1.251935 22 1 0 -0.771766 1.505515 0.630223 23 8 0 -1.822145 2.475861 0.929941 24 6 0 -1.802546 3.426636 -0.058422 25 1 0 -2.707878 3.435541 -0.716950 26 1 0 -1.722598 4.476144 0.322240 27 1 0 -0.946089 3.326196 -0.769960 28 35 0 2.770274 -0.856916 0.213959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8488389 0.3794749 0.2839256 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 783.1196674578 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.002727 -0.000354 -0.005149 Ang= -0.67 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= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1763 506. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1589 743. Error on total polarization charges = 0.01221 SCF Done: E(RB3LYP) = -2962.69518633 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016836 -0.000075494 -0.000084701 2 6 0.000009050 -0.000000633 0.000007755 3 6 0.000001549 -0.000003097 0.000005006 4 1 -0.000005159 -0.000000388 0.000003542 5 1 -0.000004518 0.000000765 0.000004661 6 1 -0.000006343 -0.000000024 0.000004932 7 1 0.000000390 0.000001881 -0.000000434 8 1 -0.000002595 -0.000001514 -0.000011081 9 6 0.000165627 0.000096955 -0.000012006 10 1 -0.000006289 -0.000028073 -0.000016227 11 1 -0.000002269 -0.000007475 0.000004180 12 6 -0.000443695 0.000930884 -0.000137287 13 6 -0.000271664 0.000183817 -0.000251988 14 6 0.000776513 -0.000238399 -0.000039551 15 1 0.000115384 -0.000124905 0.000018396 16 1 -0.000117418 -0.000060090 -0.000058723 17 1 -0.000115612 -0.000278383 0.000151840 18 1 0.000047562 -0.000025590 -0.000042997 19 1 -0.000090858 -0.000093109 0.000100493 20 1 -0.000064970 0.000148883 -0.000071794 21 1 -0.000005827 -0.000001659 0.000003491 22 1 0.000114213 -0.000460123 0.000061935 23 8 0.000062578 -0.000797182 0.000304787 24 6 -0.000066462 0.000505695 0.000190480 25 1 0.000064344 0.000059425 -0.000008593 26 1 -0.000055995 -0.000034898 -0.000003896 27 1 -0.000110660 0.000096886 -0.000238040 28 35 -0.000003712 0.000205844 0.000115821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930884 RMS 0.000206945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732173 RMS 0.000149720 Search for a saddle point. Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 16 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04937 -0.00225 0.00071 0.00088 0.00220 Eigenvalues --- 0.00253 0.00272 0.00356 0.00411 0.00648 Eigenvalues --- 0.01103 0.01274 0.01702 0.02361 0.02698 Eigenvalues --- 0.03091 0.03224 0.03598 0.03868 0.03949 Eigenvalues --- 0.03975 0.04014 0.04069 0.04317 0.04428 Eigenvalues --- 0.04713 0.04720 0.05181 0.05791 0.06430 Eigenvalues --- 0.06713 0.07064 0.07221 0.07317 0.07488 Eigenvalues --- 0.07834 0.08098 0.08277 0.09871 0.10933 Eigenvalues --- 0.11368 0.11632 0.12382 0.12487 0.13123 Eigenvalues --- 0.13452 0.13577 0.14025 0.14760 0.16119 Eigenvalues --- 0.16438 0.18987 0.19717 0.22416 0.22775 Eigenvalues --- 0.26225 0.27260 0.27572 0.27761 0.28382 Eigenvalues --- 0.29345 0.30883 0.30950 0.32092 0.32229 Eigenvalues --- 0.32400 0.32841 0.33222 0.33300 0.33326 Eigenvalues --- 0.33437 0.33512 0.33696 0.33743 0.34475 Eigenvalues --- 0.35175 0.38430 0.42470 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71889 -0.46491 -0.38618 0.11288 0.10477 A35 D61 D63 R23 A27 1 0.08676 0.08415 0.07729 -0.06389 0.06194 RFO step: Lambda0=5.774534600D-10 Lambda=-2.25392476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05904992 RMS(Int)= 0.01961439 Iteration 2 RMS(Cart)= 0.01086420 RMS(Int)= 0.00170147 Iteration 3 RMS(Cart)= 0.00032087 RMS(Int)= 0.00169045 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00169045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89701 -0.00002 0.00000 -0.00036 -0.00036 2.89664 R2 2.89914 -0.00008 0.00000 -0.00087 -0.00087 2.89827 R3 2.07494 0.00012 0.00000 0.00106 0.00106 2.07600 R4 2.08134 -0.00000 0.00000 -0.00006 -0.00006 2.08128 R5 2.89617 0.00001 0.00000 0.00019 0.00019 2.89637 R6 2.07835 -0.00000 0.00000 0.00001 0.00001 2.07836 R7 2.07858 -0.00000 0.00000 0.00002 0.00002 2.07860 R8 2.07210 -0.00000 0.00000 0.00001 0.00001 2.07211 R9 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R10 2.07352 -0.00000 0.00000 0.00004 0.00004 2.07356 R11 2.08252 0.00002 0.00000 0.00056 0.00056 2.08308 R12 2.07788 -0.00000 0.00000 0.00031 0.00031 2.07819 R13 2.89212 -0.00021 0.00000 -0.00095 -0.00095 2.89117 R14 2.73868 -0.00036 0.00000 -0.00411 -0.00421 2.73447 R15 2.07634 -0.00004 0.00000 0.00024 0.00024 2.07658 R16 2.35095 -0.00073 0.00000 -0.02576 -0.02563 2.32532 R17 2.86079 -0.00061 0.00000 -0.00424 -0.00439 2.85640 R18 2.05550 0.00004 0.00000 -0.00009 -0.00009 2.05541 R19 4.43832 -0.00006 0.00000 -0.00246 -0.00254 4.43578 R20 2.06406 -0.00009 0.00000 0.00037 0.00037 2.06443 R21 2.06559 -0.00001 0.00000 -0.00031 -0.00059 2.06500 R22 2.07515 -0.00019 0.00000 -0.00049 -0.00040 2.07475 R23 6.01961 -0.00020 0.00000 -0.09575 -0.09524 5.92437 R24 4.36625 0.00011 0.00000 -0.03043 -0.03056 4.33569 R25 2.76100 -0.00036 0.00000 -0.01458 -0.01447 2.74654 R26 2.59190 0.00056 0.00000 0.00513 0.00478 2.59668 R27 2.11562 0.00004 0.00000 -0.00205 -0.00205 2.11357 R28 2.11511 -0.00003 0.00000 -0.00077 -0.00077 2.11434 R29 2.11269 0.00016 0.00000 0.00154 0.00123 2.11391 A1 1.98598 0.00016 0.00000 0.00565 0.00565 1.99163 A2 1.92640 0.00002 0.00000 0.00228 0.00229 1.92870 A3 1.90332 -0.00006 0.00000 -0.00038 -0.00039 1.90293 A4 1.88368 -0.00015 0.00000 -0.00990 -0.00990 1.87377 A5 1.90536 -0.00003 0.00000 -0.00007 -0.00008 1.90529 A6 1.85443 0.00005 0.00000 0.00218 0.00217 1.85659 A7 1.97625 -0.00003 0.00000 -0.00059 -0.00059 1.97566 A8 1.90657 0.00001 0.00000 0.00006 0.00006 1.90663 A9 1.90935 0.00000 0.00000 0.00039 0.00039 1.90974 A10 1.90842 0.00001 0.00000 -0.00026 -0.00026 1.90817 A11 1.90921 0.00001 0.00000 0.00015 0.00015 1.90936 A12 1.84976 -0.00000 0.00000 0.00031 0.00031 1.85007 A13 1.94768 0.00001 0.00000 0.00038 0.00038 1.94806 A14 1.93936 -0.00000 0.00000 0.00022 0.00022 1.93959 A15 1.93856 -0.00000 0.00000 -0.00053 -0.00053 1.93803 A16 1.87940 -0.00000 0.00000 -0.00000 -0.00000 1.87940 A17 1.88011 -0.00000 0.00000 0.00007 0.00007 1.88018 A18 1.87563 -0.00000 0.00000 -0.00014 -0.00014 1.87548 A19 1.92078 0.00021 0.00000 0.00776 0.00777 1.92855 A20 1.89531 0.00011 0.00000 0.00233 0.00230 1.89761 A21 1.95831 -0.00054 0.00000 -0.01657 -0.01657 1.94175 A22 1.85480 -0.00008 0.00000 -0.00015 -0.00018 1.85462 A23 1.91263 0.00013 0.00000 0.00549 0.00552 1.91815 A24 1.91910 0.00018 0.00000 0.00204 0.00201 1.92111 A25 2.05885 0.00044 0.00000 0.00409 0.00160 2.06044 A26 1.93268 -0.00013 0.00000 -0.00807 -0.00777 1.92491 A27 1.86746 -0.00049 0.00000 -0.01547 -0.01754 1.84992 A28 1.92207 -0.00020 0.00000 -0.00411 -0.00283 1.91925 A29 1.90083 0.00026 0.00000 0.02291 0.02584 1.92668 A30 1.75620 0.00006 0.00000 0.00077 0.00102 1.75721 A31 2.12199 -0.00015 0.00000 -0.00119 -0.00367 2.11832 A32 1.99433 0.00004 0.00000 0.00227 0.00399 1.99832 A33 1.90684 0.00000 0.00000 -0.00460 -0.00389 1.90296 A34 1.97746 0.00011 0.00000 0.00901 0.00946 1.98692 A35 1.75706 0.00003 0.00000 -0.00431 -0.00413 1.75293 A36 1.61013 -0.00000 0.00000 -0.00585 -0.00613 1.60400 A37 1.94250 -0.00017 0.00000 -0.00553 -0.00472 1.93779 A38 1.95392 0.00021 0.00000 -0.00168 -0.00208 1.95184 A39 1.89684 0.00006 0.00000 0.01461 0.01220 1.90904 A40 1.89676 -0.00003 0.00000 -0.00581 -0.00616 1.89060 A41 1.88814 0.00009 0.00000 -0.00362 -0.00380 1.88434 A42 1.88368 -0.00016 0.00000 0.00219 0.00466 1.88835 A43 1.24680 -0.00009 0.00000 0.03664 0.03652 1.28332 A44 2.39877 0.00003 0.00000 -0.04839 -0.05124 2.34753 A45 2.92346 -0.00021 0.00000 0.00404 0.00010 2.92356 A46 1.87788 -0.00001 0.00000 -0.03817 -0.04424 1.83364 A47 2.00185 0.00007 0.00000 -0.00652 -0.00614 1.99571 A48 1.98880 0.00001 0.00000 0.00574 0.00770 1.99650 A49 1.99029 -0.00015 0.00000 -0.00816 -0.01293 1.97736 A50 1.82384 -0.00001 0.00000 0.00363 0.00355 1.82740 A51 1.81919 0.00007 0.00000 0.00579 0.01035 1.82954 A52 1.81932 0.00003 0.00000 0.00091 -0.00083 1.81849 A53 2.67505 -0.00025 0.00000 0.07317 0.06427 2.73932 A54 0.75086 -0.00003 0.00000 0.01317 0.01279 0.76365 D1 3.13197 0.00003 0.00000 0.01174 0.01174 -3.13948 D2 -1.01994 0.00003 0.00000 0.01105 0.01105 -1.00889 D3 0.99765 0.00003 0.00000 0.01167 0.01167 1.00932 D4 -1.03059 -0.00004 0.00000 0.00454 0.00454 -1.02605 D5 1.10069 -0.00004 0.00000 0.00385 0.00385 1.10454 D6 3.11828 -0.00003 0.00000 0.00446 0.00447 3.12275 D7 1.00036 -0.00000 0.00000 0.00824 0.00824 1.00860 D8 3.13163 -0.00000 0.00000 0.00756 0.00756 3.13919 D9 -1.13396 0.00000 0.00000 0.00817 0.00817 -1.12579 D10 -1.06915 -0.00003 0.00000 -0.02857 -0.02859 -1.09774 D11 0.95446 0.00006 0.00000 -0.02315 -0.02315 0.93131 D12 3.07943 0.00002 0.00000 -0.02971 -0.02971 3.04973 D13 3.06982 -0.00005 0.00000 -0.02801 -0.02801 3.04181 D14 -1.18975 0.00003 0.00000 -0.02259 -0.02258 -1.21233 D15 0.93522 -0.00001 0.00000 -0.02915 -0.02913 0.90609 D16 1.06133 -0.00002 0.00000 -0.02524 -0.02526 1.03608 D17 3.08494 0.00007 0.00000 -0.01982 -0.01982 3.06512 D18 -1.07327 0.00003 0.00000 -0.02638 -0.02637 -1.09964 D19 3.13655 0.00000 0.00000 -0.00216 -0.00216 3.13439 D20 -1.04873 0.00001 0.00000 -0.00175 -0.00175 -1.05048 D21 1.03829 0.00000 0.00000 -0.00214 -0.00214 1.03615 D22 1.00631 0.00000 0.00000 -0.00164 -0.00164 1.00466 D23 3.10421 0.00000 0.00000 -0.00124 -0.00124 3.10297 D24 -1.09195 0.00000 0.00000 -0.00162 -0.00162 -1.09358 D25 -1.01224 -0.00001 0.00000 -0.00195 -0.00195 -1.01420 D26 1.08566 -0.00001 0.00000 -0.00155 -0.00155 1.08412 D27 -3.11050 -0.00001 0.00000 -0.00193 -0.00193 -3.11243 D28 3.13130 -0.00003 0.00000 -0.00461 -0.00475 3.12655 D29 0.89490 -0.00000 0.00000 0.00550 0.00539 0.90029 D30 -1.00356 0.00023 0.00000 0.01604 0.01627 -0.98729 D31 0.99207 -0.00003 0.00000 -0.00711 -0.00724 0.98483 D32 -1.24433 -0.00000 0.00000 0.00299 0.00290 -1.24143 D33 3.14040 0.00023 0.00000 0.01354 0.01377 -3.12901 D34 -1.04056 -0.00012 0.00000 -0.01130 -0.01143 -1.05200 D35 3.00622 -0.00009 0.00000 -0.00120 -0.00130 3.00493 D36 1.10777 0.00014 0.00000 0.00935 0.00958 1.11735 D37 0.80606 -0.00011 0.00000 -0.03759 -0.03759 0.76847 D38 -3.00127 -0.00008 0.00000 -0.01856 -0.01860 -3.01987 D39 -1.22589 -0.00006 0.00000 -0.02693 -0.02615 -1.25204 D40 3.04747 -0.00011 0.00000 -0.04954 -0.05004 2.99743 D41 -0.75987 -0.00007 0.00000 -0.03051 -0.03105 -0.79091 D42 1.01551 -0.00005 0.00000 -0.03888 -0.03860 0.97691 D43 -1.32536 -0.00000 0.00000 -0.03898 -0.03693 -1.36229 D44 1.15049 0.00004 0.00000 -0.01996 -0.01794 1.13255 D45 2.92587 0.00005 0.00000 -0.02833 -0.02549 2.90038 D46 1.06448 -0.00029 0.00000 -0.07040 -0.07187 0.99262 D47 -2.97532 0.00011 0.00000 -0.06064 -0.06485 -3.04016 D48 -0.95524 0.00001 0.00000 -0.05632 -0.05764 -1.01288 D49 -3.04831 0.00001 0.00000 -0.03667 -0.03584 -3.08414 D50 -0.92165 -0.00001 0.00000 -0.04932 -0.04854 -0.97019 D51 1.15733 -0.00004 0.00000 -0.03814 -0.03602 1.12131 D52 0.75322 -0.00001 0.00000 -0.05325 -0.05287 0.70035 D53 2.87988 -0.00002 0.00000 -0.06590 -0.06558 2.81430 D54 -1.32432 -0.00005 0.00000 -0.05472 -0.05306 -1.37738 D55 -0.94262 -0.00005 0.00000 -0.04695 -0.04640 -0.98902 D56 1.18403 -0.00006 0.00000 -0.05960 -0.05910 1.12493 D57 -3.02017 -0.00010 0.00000 -0.04842 -0.04658 -3.06675 D58 1.80602 -0.00013 0.00000 0.00409 0.00214 1.80816 D59 -0.44674 0.00002 0.00000 0.01052 0.01094 -0.43579 D60 -2.44025 -0.00009 0.00000 0.00314 0.00312 -2.43713 D61 -0.78648 -0.00002 0.00000 0.02046 0.02112 -0.76536 D62 1.36620 -0.00012 0.00000 0.00822 0.00950 1.37571 D63 -2.87320 -0.00012 0.00000 0.00202 0.00424 -2.86896 D64 -0.43782 -0.00019 0.00000 -0.00484 -0.00296 -0.44078 D65 -2.54916 -0.00007 0.00000 -0.00459 -0.00215 -2.55131 D66 1.68466 0.00001 0.00000 0.00302 0.00465 1.68931 D67 0.66908 -0.00019 0.00000 -0.02751 -0.02705 0.64203 D68 0.04074 -0.00007 0.00000 0.32193 0.31871 0.35944 D69 -2.59539 -0.00014 0.00000 0.10735 0.10317 -2.49222 D70 1.97385 0.00012 0.00000 0.10112 0.09628 2.07013 D71 -2.20823 0.00017 0.00000 0.10547 0.10236 -2.10587 D72 -0.12214 0.00009 0.00000 0.10484 0.09721 -0.02493 D73 0.08831 0.00008 0.00000 -0.34024 -0.34203 -0.25372 D74 -2.10748 0.00004 0.00000 -0.33106 -0.33361 -2.44109 D75 2.26772 0.00002 0.00000 -0.33742 -0.34093 1.92680 Item Value Threshold Converged? Maximum Force 0.000732 0.000015 NO RMS Force 0.000150 0.000010 NO Maximum Displacement 0.367692 0.000060 NO RMS Displacement 0.065795 0.000040 NO Predicted change in Energy=-6.842099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089270 0.086472 -0.001746 2 6 0 0.008798 0.062236 1.527760 3 6 0 1.453056 0.027022 2.039638 4 1 0 1.493134 0.017582 3.135378 5 1 0 1.978843 -0.866192 1.679177 6 1 0 2.015604 0.902758 1.692283 7 1 0 -0.501285 0.946183 1.937709 8 1 0 -0.537586 -0.810125 1.915489 9 6 0 -1.526050 0.124840 -0.536925 10 1 0 -2.071513 -0.787214 -0.244121 11 1 0 -2.056022 0.965303 -0.065594 12 6 0 -1.547016 0.278176 -2.059016 13 6 0 -2.832788 0.311775 -2.721986 14 6 0 -3.980156 1.128304 -2.172821 15 1 0 -4.883552 0.986455 -2.770479 16 1 0 -4.208193 0.863767 -1.137388 17 1 0 -3.717026 2.193747 -2.204456 18 1 0 -2.780415 0.302130 -3.808361 19 1 0 -0.903141 -0.479291 -2.527209 20 1 0 0.435018 0.962615 -0.407159 21 1 0 0.424600 -0.798629 -0.408616 22 1 0 -0.910728 1.302182 -2.305389 23 8 0 0.072191 2.364461 -2.438867 24 6 0 -0.645253 3.530960 -2.326117 25 1 0 -0.347939 4.173247 -1.460088 26 1 0 -0.574816 4.204634 -3.216650 27 1 0 -1.743520 3.363886 -2.194806 28 35 0 -3.776944 -1.836663 -2.670414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532838 0.000000 3 C 2.559209 1.532691 0.000000 4 H 3.514298 2.188534 1.096513 0.000000 5 H 2.830223 2.183113 1.097368 1.771296 0.000000 6 H 2.822508 2.181929 1.097283 1.771732 1.769380 7 H 2.161098 1.099821 2.162104 2.504879 3.082625 8 H 2.163483 1.099946 2.163072 2.509393 2.528122 9 C 1.533697 2.573441 3.939964 4.755290 4.263511 10 H 2.179761 2.861611 4.277981 4.977491 4.484495 11 H 2.155119 2.760034 4.198333 4.872464 4.762220 12 C 2.528663 3.915629 5.085516 6.024296 5.264536 13 C 3.870059 5.118322 6.412691 7.287583 6.626435 14 C 4.575804 5.544597 6.962574 7.705037 7.370589 15 H 5.609010 6.577548 8.013136 8.745284 8.385953 16 H 4.342741 5.052571 6.545485 7.174795 7.014643 17 H 4.738476 5.688105 7.031130 7.771441 7.542464 18 H 4.666807 6.025897 7.224752 8.158412 7.357213 19 H 2.713013 4.191379 5.163730 6.168784 5.113629 20 H 1.098574 2.176295 2.810436 3.816053 3.175016 21 H 1.101367 2.159522 2.780894 3.790496 2.603673 22 H 2.731212 4.132315 5.108108 6.085285 5.378497 23 O 3.339890 4.586763 5.237119 6.212819 5.570523 24 C 4.192412 5.226108 5.978319 6.836991 6.501016 25 H 4.346884 5.094596 5.716891 6.463544 6.376899 26 H 5.246964 6.325306 7.013792 7.883913 7.496904 27 H 4.276389 5.275321 6.267637 7.077043 6.837930 28 Br 4.941576 5.963415 7.280852 8.057243 7.279412 6 7 8 9 10 6 H 0.000000 7 H 2.529199 0.000000 8 H 3.082623 1.756824 0.000000 9 C 4.256505 2.801529 2.804559 0.000000 10 H 4.828062 3.198541 2.649032 1.102318 0.000000 11 H 4.435333 2.535902 3.063084 1.099728 1.761655 12 C 5.211008 4.184926 4.242645 1.529940 2.168871 13 C 6.583459 5.248918 5.294600 2.552842 2.815517 14 C 7.137159 5.388152 5.685339 3.115403 3.321447 15 H 8.217153 6.432179 6.638782 4.123587 4.175638 16 H 6.836973 4.817072 5.059183 2.846131 2.844129 17 H 7.050835 5.390264 6.008830 3.444041 3.928964 18 H 7.322542 6.215027 6.247387 3.508156 3.793813 19 H 5.313496 4.704143 4.469971 2.171226 2.583099 20 H 2.628591 2.524944 3.079490 2.136468 3.061238 21 H 3.136843 3.067064 2.515432 2.162012 2.501554 22 H 4.970346 4.277647 4.734647 2.211837 3.156236 23 O 4.793728 4.636249 5.423121 3.344797 4.398344 24 C 5.489549 4.988187 6.070241 3.946982 5.001555 25 H 5.120534 4.688548 6.021999 4.316222 5.390311 26 H 6.458350 6.098388 7.175517 4.972977 5.999548 27 H 5.941180 4.946324 5.980900 3.645173 4.598302 28 Br 7.751849 6.301506 5.707690 3.669576 3.145908 11 12 13 14 15 11 H 0.000000 12 C 2.169093 0.000000 13 C 2.843745 1.447020 0.000000 14 C 2.858193 2.579892 1.511541 0.000000 15 H 3.913027 3.484296 2.159440 1.092447 0.000000 16 H 2.406427 2.876488 2.169652 1.092750 1.771483 17 H 2.973675 2.898191 2.142786 1.097911 1.771643 18 H 3.869477 2.140573 1.087679 2.190190 2.443090 19 H 3.078236 1.098879 2.094579 3.489696 4.248679 20 H 2.514350 2.669372 4.057163 4.758023 5.820055 21 H 3.063105 2.787579 4.146716 5.121267 6.077944 22 H 2.538084 1.230508 2.201993 3.077207 4.012397 23 O 3.481288 2.668090 3.568273 4.245042 5.154441 24 C 3.699031 3.386019 3.912182 4.113130 4.963380 25 H 3.892694 4.119232 4.762123 4.792981 5.696012 26 H 4.755670 4.207418 4.527414 4.706350 5.396383 27 H 3.222484 3.094941 3.283261 3.162413 3.980374 28 Br 4.194958 3.133517 2.347313 3.013291 3.033907 16 17 18 19 20 16 H 0.000000 17 H 1.774466 0.000000 18 H 3.080274 2.651031 0.000000 19 H 3.828679 3.894516 2.403357 0.000000 20 H 4.701321 4.688863 4.726883 2.892123 0.000000 21 H 4.975686 5.415942 4.800214 2.520577 1.761276 22 H 3.525580 2.946249 2.598992 1.795246 2.351513 23 O 4.718858 3.800297 3.777047 3.007657 2.494926 24 C 4.606684 3.352421 4.145034 4.023563 3.383162 25 H 5.094934 3.977844 5.139734 4.805528 3.468406 26 H 5.355946 3.865448 4.521541 4.745765 4.407232 27 H 3.666516 2.294350 3.612902 3.948005 3.702407 28 Br 3.135039 4.057698 2.619624 3.181463 5.540659 21 22 23 24 25 21 H 0.000000 22 H 3.129578 0.000000 23 O 3.775083 1.453404 0.000000 24 C 4.854559 2.244629 1.374103 0.000000 25 H 5.140230 3.045370 2.099101 1.118452 0.000000 26 H 5.823790 3.060631 2.099953 1.118860 1.771431 27 H 5.021728 2.226297 2.086917 1.118635 1.772716 28 Br 4.883259 4.266238 5.702534 6.223938 7.024384 26 27 28 26 H 0.000000 27 H 1.765472 0.000000 28 Br 6.859247 5.604171 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 -2.150933 -0.869313 0.266609 2 6 0 -3.041954 -1.759961 -0.606558 3 6 0 -4.373098 -2.122066 0.061331 4 1 0 -4.992278 -2.752716 -0.587698 5 1 0 -4.209556 -2.668145 0.999024 6 1 0 -4.951231 -1.220949 0.301707 7 1 0 -3.240201 -1.250050 -1.560652 8 1 0 -2.498987 -2.681685 -0.862473 9 6 0 -0.813963 -0.491612 -0.383068 10 1 0 -0.204404 -1.392170 -0.563454 11 1 0 -1.013349 -0.051724 -1.371069 12 6 0 -0.035602 0.498791 0.485247 13 6 0 1.260798 0.940608 0.018326 14 6 0 1.485415 1.334891 -1.423493 15 1 0 2.533835 1.583966 -1.602984 16 1 0 1.199177 0.536458 -2.112461 17 1 0 0.881890 2.221844 -1.656904 18 1 0 1.814169 1.547504 0.731420 19 1 0 0.044662 0.122055 1.514404 20 1 0 -2.669497 0.066211 0.517110 21 1 0 -1.956693 -1.382031 1.221805 22 1 0 -0.782238 1.462448 0.652725 23 8 0 -1.861650 2.383299 0.967821 24 6 0 -1.858613 3.300484 -0.055371 25 1 0 -2.804263 3.328885 -0.651923 26 1 0 -1.697900 4.358053 0.272599 27 1 0 -1.050713 3.120962 -0.807977 28 35 0 2.790242 -0.828750 0.218460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8911176 0.3746683 0.2863541 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 785.8924421084 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002135 -0.000444 -0.002825 Ang= -0.41 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 340. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2141 2014. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2142 2016. Error on total polarization charges = 0.01215 SCF Done: E(RB3LYP) = -2962.69478323 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467919 0.000278540 0.000790923 2 6 -0.000165586 -0.000193346 -0.000105621 3 6 -0.000058908 -0.000007617 0.000016643 4 1 0.000006847 -0.000019341 0.000027488 5 1 -0.000002059 -0.000014627 -0.000005408 6 1 -0.000004522 -0.000010287 0.000004993 7 1 -0.000000782 0.000028933 0.000028210 8 1 -0.000042506 0.000000498 0.000172565 9 6 0.000070351 -0.000563187 0.000333370 10 1 0.000290185 -0.000082218 0.000008716 11 1 0.000094778 0.000027114 -0.000133207 12 6 -0.001106986 -0.003442689 0.001761910 13 6 -0.000130165 0.000107177 -0.000272205 14 6 -0.001748333 0.000155587 -0.001052692 15 1 -0.000177128 -0.000101225 0.000037681 16 1 0.000410617 0.000422997 0.000352562 17 1 0.000420986 -0.000507248 0.000236539 18 1 0.000000981 0.000443538 0.000073306 19 1 0.000281209 0.000417951 -0.000453257 20 1 0.000281376 -0.000485604 0.000835680 21 1 0.000032064 -0.000055478 -0.000062857 22 1 0.001068020 0.000983368 -0.001998615 23 8 -0.000224715 0.002475629 -0.000700091 24 6 0.000234568 -0.000991848 0.000096300 25 1 -0.000565061 0.000141753 -0.000175645 26 1 0.000461912 -0.000005075 -0.000197575 27 1 0.000417003 0.001221581 0.000327316 28 35 -0.000312062 -0.000224875 0.000052970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442689 RMS 0.000699627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004194185 RMS 0.000735916 Search for a saddle point. Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 16 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04923 -0.00135 0.00002 0.00036 0.00197 Eigenvalues --- 0.00232 0.00273 0.00334 0.00359 0.00640 Eigenvalues --- 0.01165 0.01357 0.01803 0.02382 0.02632 Eigenvalues --- 0.03123 0.03221 0.03596 0.03887 0.03956 Eigenvalues --- 0.03976 0.04015 0.04075 0.04386 0.04436 Eigenvalues --- 0.04713 0.04720 0.05192 0.05792 0.06452 Eigenvalues --- 0.06708 0.07062 0.07132 0.07316 0.07489 Eigenvalues --- 0.07727 0.08105 0.08267 0.09866 0.10920 Eigenvalues --- 0.11394 0.11628 0.12387 0.12487 0.13099 Eigenvalues --- 0.13457 0.13577 0.14044 0.14765 0.16120 Eigenvalues --- 0.16491 0.18975 0.19786 0.22373 0.22759 Eigenvalues --- 0.26184 0.27259 0.27573 0.27760 0.28382 Eigenvalues --- 0.29355 0.30891 0.31065 0.32092 0.32230 Eigenvalues --- 0.32401 0.32843 0.33225 0.33300 0.33326 Eigenvalues --- 0.33437 0.33512 0.33696 0.33749 0.34475 Eigenvalues --- 0.35177 0.38342 0.42497 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71951 -0.46394 -0.38723 0.11200 0.10709 A35 D61 D63 A27 A31 1 0.08698 0.08103 0.07550 0.06228 -0.05979 RFO step: Lambda0=1.742510894D-06 Lambda=-1.50412442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09619392 RMS(Int)= 0.01122690 Iteration 2 RMS(Cart)= 0.02133664 RMS(Int)= 0.00262540 Iteration 3 RMS(Cart)= 0.00039263 RMS(Int)= 0.00261480 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00261480 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00261480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 0.00012 0.00000 0.00101 0.00101 2.89765 R2 2.89827 0.00108 0.00000 0.00285 0.00285 2.90111 R3 2.07600 -0.00056 0.00000 -0.00188 -0.00188 2.07413 R4 2.08128 0.00008 0.00000 0.00025 0.00025 2.08154 R5 2.89637 -0.00004 0.00000 -0.00029 -0.00029 2.89607 R6 2.07836 0.00003 0.00000 -0.00004 -0.00004 2.07832 R7 2.07860 0.00008 0.00000 0.00020 0.00020 2.07879 R8 2.07211 0.00003 0.00000 0.00001 0.00001 2.07212 R9 2.07372 0.00002 0.00000 0.00007 0.00007 2.07380 R10 2.07356 -0.00002 0.00000 -0.00012 -0.00012 2.07344 R11 2.08308 -0.00007 0.00000 -0.00016 -0.00016 2.08292 R12 2.07819 -0.00008 0.00000 -0.00022 -0.00022 2.07797 R13 2.89117 0.00203 0.00000 0.00013 0.00013 2.89130 R14 2.73447 0.00167 0.00000 0.00284 0.00267 2.73714 R15 2.07658 0.00007 0.00000 0.00053 0.00053 2.07711 R16 2.32532 0.00384 0.00000 0.04613 0.04469 2.37002 R17 2.85640 0.00058 0.00000 0.00534 0.00072 2.85712 R18 2.05541 -0.00008 0.00000 -0.00092 -0.00092 2.05449 R19 4.43578 0.00021 0.00000 -0.00262 -0.00269 4.43309 R20 2.06443 0.00014 0.00000 0.00114 0.00114 2.06557 R21 2.06500 0.00018 0.00000 0.00078 0.00016 2.06515 R22 2.07475 0.00021 0.00000 -0.00105 -0.00109 2.07366 R23 5.92437 0.00018 0.00000 -0.15162 -0.15043 5.77394 R24 4.33569 0.00040 0.00000 -0.01299 -0.01136 4.32433 R25 2.74654 0.00184 0.00000 0.01559 0.01422 2.76076 R26 2.59668 -0.00041 0.00000 -0.00452 -0.00323 2.59345 R27 2.11357 -0.00021 0.00000 0.00003 0.00003 2.11360 R28 2.11434 0.00019 0.00000 0.00246 0.00246 2.11679 R29 2.11391 -0.00032 0.00000 -0.00097 0.00151 2.11542 A1 1.99163 -0.00089 0.00000 -0.01107 -0.01108 1.98055 A2 1.92870 -0.00022 0.00000 -0.00398 -0.00393 1.92477 A3 1.90293 0.00026 0.00000 -0.00126 -0.00131 1.90163 A4 1.87377 0.00098 0.00000 0.01955 0.01954 1.89332 A5 1.90529 0.00007 0.00000 -0.00110 -0.00116 1.90412 A6 1.85659 -0.00015 0.00000 -0.00134 -0.00137 1.85522 A7 1.97566 0.00003 0.00000 0.00074 0.00074 1.97640 A8 1.90663 -0.00003 0.00000 -0.00011 -0.00011 1.90651 A9 1.90974 0.00011 0.00000 0.00010 0.00010 1.90984 A10 1.90817 0.00002 0.00000 0.00125 0.00125 1.90942 A11 1.90936 -0.00011 0.00000 -0.00149 -0.00149 1.90786 A12 1.85007 -0.00002 0.00000 -0.00057 -0.00057 1.84950 A13 1.94806 0.00001 0.00000 -0.00034 -0.00034 1.94772 A14 1.93959 -0.00003 0.00000 -0.00069 -0.00069 1.93890 A15 1.93803 0.00002 0.00000 0.00094 0.00094 1.93897 A16 1.87940 -0.00000 0.00000 -0.00024 -0.00024 1.87915 A17 1.88018 0.00000 0.00000 0.00025 0.00025 1.88043 A18 1.87548 0.00001 0.00000 0.00010 0.00010 1.87558 A19 1.92855 -0.00171 0.00000 -0.01799 -0.01784 1.91072 A20 1.89761 -0.00095 0.00000 0.00045 0.00022 1.89782 A21 1.94175 0.00419 0.00000 0.03528 0.03524 1.97698 A22 1.85462 0.00075 0.00000 -0.00121 -0.00130 1.85332 A23 1.91815 -0.00132 0.00000 -0.01543 -0.01526 1.90288 A24 1.92111 -0.00115 0.00000 -0.00277 -0.00306 1.91805 A25 2.06044 -0.00113 0.00000 -0.01503 -0.01507 2.04538 A26 1.92491 -0.00001 0.00000 0.00693 0.00683 1.93175 A27 1.84992 0.00226 0.00000 0.05949 0.05473 1.90465 A28 1.91925 0.00061 0.00000 0.00513 0.00516 1.92441 A29 1.92668 -0.00142 0.00000 -0.03335 -0.03104 1.89564 A30 1.75721 -0.00013 0.00000 -0.02371 -0.02105 1.73617 A31 2.11832 0.00046 0.00000 -0.00228 -0.00700 2.11132 A32 1.99832 0.00014 0.00000 0.00680 0.01064 2.00896 A33 1.90296 -0.00022 0.00000 0.01489 0.01678 1.91974 A34 1.98692 -0.00055 0.00000 -0.00433 -0.00457 1.98235 A35 1.75293 -0.00017 0.00000 -0.01494 -0.01393 1.73900 A36 1.60400 0.00025 0.00000 -0.00060 -0.00147 1.60253 A37 1.93779 0.00041 0.00000 -0.00092 0.00196 1.93975 A38 1.95184 -0.00032 0.00000 -0.00424 -0.00459 1.94725 A39 1.90904 -0.00035 0.00000 -0.00107 -0.01089 1.89815 A40 1.89060 0.00007 0.00000 0.00329 0.00222 1.89282 A41 1.88434 -0.00027 0.00000 0.00821 0.00885 1.89319 A42 1.88835 0.00046 0.00000 -0.00490 0.00301 1.89136 A43 1.28332 0.00000 0.00000 0.05366 0.05273 1.33605 A44 2.34753 0.00155 0.00000 0.09502 0.08074 2.42827 A45 2.92356 0.00166 0.00000 0.05095 0.04994 2.97350 A46 1.83364 0.00124 0.00000 0.05226 0.04475 1.87839 A47 1.99571 0.00035 0.00000 -0.00790 -0.00769 1.98802 A48 1.99650 -0.00048 0.00000 0.00292 0.00369 2.00019 A49 1.97736 0.00047 0.00000 0.02003 0.01796 1.99531 A50 1.82740 -0.00007 0.00000 -0.00390 -0.00396 1.82343 A51 1.82954 -0.00046 0.00000 -0.00929 -0.00752 1.82202 A52 1.81849 0.00014 0.00000 -0.00392 -0.00453 1.81396 A53 2.73932 -0.00092 0.00000 -0.07266 -0.07962 2.65970 A54 0.76365 0.00002 0.00000 0.02264 0.02104 0.78469 D1 -3.13948 -0.00034 0.00000 -0.01369 -0.01369 3.13002 D2 -1.00889 -0.00031 0.00000 -0.01166 -0.01166 -1.02055 D3 1.00932 -0.00029 0.00000 -0.01235 -0.01235 0.99697 D4 -1.02605 0.00014 0.00000 0.00098 0.00099 -1.02506 D5 1.10454 0.00017 0.00000 0.00301 0.00302 1.10756 D6 3.12275 0.00018 0.00000 0.00233 0.00233 3.12508 D7 1.00860 -0.00001 0.00000 -0.00366 -0.00367 1.00493 D8 3.13919 0.00002 0.00000 -0.00163 -0.00164 3.13755 D9 -1.12579 0.00003 0.00000 -0.00232 -0.00233 -1.12812 D10 -1.09774 0.00034 0.00000 -0.00601 -0.00608 -1.10383 D11 0.93131 -0.00027 0.00000 -0.01733 -0.01739 0.91391 D12 3.04973 0.00034 0.00000 0.00190 0.00196 3.05169 D13 3.04181 0.00050 0.00000 -0.00795 -0.00797 3.03384 D14 -1.21233 -0.00011 0.00000 -0.01926 -0.01928 -1.23161 D15 0.90609 0.00049 0.00000 -0.00004 0.00008 0.90616 D16 1.03608 0.00012 0.00000 -0.01616 -0.01620 1.01987 D17 3.06512 -0.00049 0.00000 -0.02747 -0.02751 3.03761 D18 -1.09964 0.00011 0.00000 -0.00825 -0.00816 -1.10780 D19 3.13439 -0.00001 0.00000 0.00050 0.00050 3.13489 D20 -1.05048 -0.00003 0.00000 -0.00051 -0.00051 -1.05099 D21 1.03615 -0.00003 0.00000 -0.00022 -0.00022 1.03593 D22 1.00466 -0.00001 0.00000 -0.00077 -0.00077 1.00389 D23 3.10297 -0.00003 0.00000 -0.00178 -0.00178 3.10119 D24 -1.09358 -0.00003 0.00000 -0.00150 -0.00150 -1.09507 D25 -1.01420 0.00006 0.00000 0.00005 0.00005 -1.01415 D26 1.08412 0.00005 0.00000 -0.00097 -0.00097 1.08315 D27 -3.11243 0.00005 0.00000 -0.00068 -0.00068 -3.11311 D28 3.12655 -0.00032 0.00000 0.03215 0.03249 -3.12414 D29 0.90029 -0.00018 0.00000 0.03133 0.03182 0.93211 D30 -0.98729 -0.00112 0.00000 0.02686 0.02587 -0.96142 D31 0.98483 -0.00007 0.00000 0.04173 0.04216 1.02700 D32 -1.24143 0.00006 0.00000 0.04092 0.04150 -1.19993 D33 -3.12901 -0.00088 0.00000 0.03644 0.03555 -3.09346 D34 -1.05200 0.00047 0.00000 0.05395 0.05435 -0.99764 D35 3.00493 0.00060 0.00000 0.05313 0.05369 3.05861 D36 1.11735 -0.00034 0.00000 0.04866 0.04774 1.16508 D37 0.76847 0.00090 0.00000 -0.03084 -0.02873 0.73974 D38 -3.01987 0.00077 0.00000 -0.03187 -0.03145 -3.05132 D39 -1.25204 0.00101 0.00000 -0.02164 -0.01920 -1.27125 D40 2.99743 0.00048 0.00000 -0.02913 -0.02721 2.97022 D41 -0.79091 0.00034 0.00000 -0.03016 -0.02993 -0.82085 D42 0.97691 0.00058 0.00000 -0.01993 -0.01768 0.95923 D43 -1.36229 -0.00010 0.00000 -0.07206 -0.06524 -1.42754 D44 1.13255 -0.00023 0.00000 -0.07310 -0.06797 1.06458 D45 2.90038 0.00001 0.00000 -0.06286 -0.05572 2.84466 D46 0.99262 0.00040 0.00000 -0.09791 -0.09633 0.89628 D47 -3.04016 -0.00038 0.00000 -0.09694 -0.09804 -3.13820 D48 -1.01288 -0.00031 0.00000 -0.11622 -0.11373 -1.12662 D49 -3.08414 0.00039 0.00000 -0.09008 -0.08914 3.10990 D50 -0.97019 0.00054 0.00000 -0.08945 -0.08810 -1.05829 D51 1.12131 0.00069 0.00000 -0.09899 -0.09435 1.02696 D52 0.70035 0.00029 0.00000 -0.09281 -0.09162 0.60873 D53 2.81430 0.00045 0.00000 -0.09218 -0.09058 2.72372 D54 -1.37738 0.00059 0.00000 -0.10171 -0.09683 -1.47422 D55 -0.98902 0.00022 0.00000 -0.08412 -0.08250 -1.07152 D56 1.12493 0.00038 0.00000 -0.08349 -0.08146 1.04347 D57 -3.06675 0.00052 0.00000 -0.09303 -0.08771 3.12872 D58 1.80816 0.00016 0.00000 0.01285 0.00888 1.81705 D59 -0.43579 -0.00016 0.00000 0.01671 0.01686 -0.41893 D60 -2.43713 0.00037 0.00000 0.02308 0.02346 -2.41367 D61 -0.76536 -0.00022 0.00000 0.02692 0.02769 -0.73766 D62 1.37571 0.00014 0.00000 0.02526 0.02870 1.40440 D63 -2.86896 0.00011 0.00000 0.03409 0.04203 -2.82693 D64 -0.44078 0.00070 0.00000 0.28720 0.29199 -0.14879 D65 -2.55131 0.00057 0.00000 0.28398 0.29073 -2.26058 D66 1.68931 0.00038 0.00000 0.27832 0.28168 1.97099 D67 0.64203 0.00037 0.00000 -0.03552 -0.03493 0.60710 D68 0.35944 -0.00049 0.00000 -0.24595 -0.24468 0.11477 D69 -2.49222 0.00009 0.00000 0.05397 0.06041 -2.43181 D70 2.07013 -0.00038 0.00000 0.12881 0.12694 2.19707 D71 -2.10587 -0.00058 0.00000 0.11955 0.11839 -1.98748 D72 -0.02493 -0.00038 0.00000 0.13176 0.12905 0.10412 D73 -0.25372 -0.00013 0.00000 -0.10712 -0.10791 -0.36163 D74 -2.44109 -0.00053 0.00000 -0.10314 -0.10408 -2.54516 D75 1.92680 -0.00034 0.00000 -0.09402 -0.09540 1.83140 Item Value Threshold Converged? Maximum Force 0.004194 0.000015 NO RMS Force 0.000736 0.000010 NO Maximum Displacement 0.583035 0.000060 NO RMS Displacement 0.112156 0.000040 NO Predicted change in Energy=-1.140048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053035 0.075183 0.027557 2 6 0 -0.014709 0.008981 1.559019 3 6 0 1.408097 -0.028488 2.127250 4 1 0 1.404126 -0.068733 3.223023 5 1 0 1.955506 -0.907382 1.763672 6 1 0 1.976618 0.860766 1.827414 7 1 0 -0.550603 0.875738 1.972678 8 1 0 -0.566443 -0.879234 1.900743 9 6 0 -1.475997 0.096662 -0.548263 10 1 0 -1.989966 -0.844411 -0.293046 11 1 0 -2.044067 0.899394 -0.056258 12 6 0 -1.511221 0.288581 -2.065779 13 6 0 -2.814253 0.344014 -2.695853 14 6 0 -3.948248 1.124365 -2.070541 15 1 0 -4.845290 1.083983 -2.693797 16 1 0 -4.199310 0.742466 -1.077866 17 1 0 -3.641571 2.173181 -1.970137 18 1 0 -2.799792 0.392630 -3.781860 19 1 0 -0.877879 -0.457474 -2.566214 20 1 0 0.479696 0.966440 -0.328172 21 1 0 0.488322 -0.792408 -0.381739 22 1 0 -0.878195 1.329617 -2.363162 23 8 0 0.039581 2.446620 -2.573652 24 6 0 -0.693416 3.604940 -2.506713 25 1 0 -0.300625 4.347840 -1.768617 26 1 0 -0.756119 4.173452 -3.469843 27 1 0 -1.762875 3.457356 -2.210726 28 35 0 -3.780303 -1.793461 -2.729895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533371 0.000000 3 C 2.560149 1.532536 0.000000 4 H 3.514972 2.188159 1.096519 0.000000 5 H 2.830860 2.182510 1.097406 1.771174 0.000000 6 H 2.824202 2.182420 1.097220 1.771847 1.769423 7 H 2.161470 1.099802 2.162874 2.505265 3.082821 8 H 2.164099 1.100050 2.161916 2.507684 2.525829 9 C 1.535204 2.565870 3.935991 4.748164 4.257741 10 H 2.167982 2.839025 4.250929 4.948159 4.449810 11 H 2.156515 2.742307 4.188807 4.856026 4.751123 12 C 2.560059 3.931525 5.119027 6.049657 5.302190 13 C 3.887616 5.104276 6.421006 7.279985 6.648606 14 C 4.547030 5.467223 6.902243 7.621890 7.326903 15 H 5.602602 6.525074 7.974016 8.682898 8.371702 16 H 4.342674 5.000205 6.504625 7.110146 6.976969 17 H 4.611937 5.503893 6.865499 7.579851 7.399897 18 H 4.707133 6.035633 7.266446 8.182552 7.419960 19 H 2.773399 4.240306 5.238160 6.234897 5.194074 20 H 1.097581 2.173167 2.807296 3.812761 3.172545 21 H 1.101502 2.159122 2.779314 3.789026 2.601661 22 H 2.823124 4.227670 5.218753 6.194339 5.483136 23 O 3.521162 4.798334 5.486117 6.464552 5.807967 24 C 4.392243 5.470078 6.252341 7.122179 6.753816 25 H 4.641459 5.475456 6.103258 6.879591 6.721946 26 H 5.433410 6.571299 7.325816 8.213236 7.781868 27 H 4.401427 5.399848 6.405015 7.210328 6.976614 28 Br 4.998790 5.985255 7.323010 8.080236 7.340081 6 7 8 9 10 6 H 0.000000 7 H 2.531437 0.000000 8 H 3.082230 1.756517 0.000000 9 C 4.260076 2.796150 2.788779 0.000000 10 H 4.810174 3.188131 2.615404 1.102234 0.000000 11 H 4.440227 2.519439 3.029314 1.099614 1.760640 12 C 5.258267 4.192454 4.241426 1.530009 2.157650 13 C 6.609041 5.215556 5.260958 2.542490 2.804512 14 C 7.097012 5.287100 5.587675 3.079859 3.297035 15 H 8.187161 6.345367 6.578187 4.114639 4.199427 16 H 6.826180 4.757798 4.969884 2.848504 2.831134 17 H 6.907089 5.175251 5.810108 3.320146 3.827048 18 H 7.382222 6.197333 6.236783 3.506591 3.789183 19 H 5.402766 4.741951 4.497620 2.176451 2.560030 20 H 2.626499 2.522628 3.077171 2.151671 3.062621 21 H 3.135023 3.066815 2.515909 2.162573 2.480420 22 H 5.092220 4.371822 4.812182 2.274072 3.201221 23 O 5.063243 4.846143 5.607922 3.452750 4.489000 24 C 5.783099 5.247274 6.288848 4.093407 5.135961 25 H 5.502451 5.110310 6.391961 4.576383 5.656029 26 H 6.819287 6.366960 7.376233 5.066959 6.065754 27 H 6.085447 5.063124 6.094395 3.760366 4.715324 28 Br 7.807440 6.298394 5.710299 3.693495 3.169264 11 12 13 14 15 11 H 0.000000 12 C 2.166839 0.000000 13 C 2.805191 1.448433 0.000000 14 C 2.780981 2.576365 1.511922 0.000000 15 H 3.851952 3.484693 2.161636 1.093052 0.000000 16 H 2.390268 2.899621 2.166801 1.092833 1.773459 17 H 2.799551 2.845919 2.134706 1.097336 1.777351 18 H 3.835106 2.148528 1.087190 2.187007 2.417832 19 H 3.082364 1.099161 2.099698 3.489279 4.258252 20 H 2.539254 2.728098 4.104074 4.761037 5.827990 21 H 3.062862 2.828904 4.189699 5.119495 6.108508 22 H 2.620335 1.254159 2.197821 3.090789 3.988420 23 O 3.615629 2.705560 3.546866 4.231343 5.072789 24 C 3.892167 3.444048 3.894530 4.115510 4.860893 25 H 4.226528 4.246343 4.817543 4.877202 5.671217 26 H 4.902125 4.199261 4.415832 4.630838 5.183472 27 H 3.356184 3.182055 3.321693 3.199743 3.920146 28 Br 4.173046 3.150346 2.345892 2.996107 3.068416 16 17 18 19 20 16 H 0.000000 17 H 1.775997 0.000000 18 H 3.064737 2.676060 0.000000 19 H 3.832354 3.861819 2.427801 0.000000 20 H 4.743975 4.597511 4.797109 2.979828 0.000000 21 H 4.981398 5.326701 4.876149 2.598195 1.759685 22 H 3.609229 2.915873 2.565772 1.798590 2.473246 23 O 4.807256 3.740305 3.706843 3.045579 2.725218 24 C 4.746225 3.321064 4.047438 4.067035 3.617169 25 H 5.354960 3.991450 5.093395 4.905143 3.757346 26 H 5.417451 3.817857 4.309127 4.719835 4.656421 27 H 3.819714 2.288338 3.596694 4.029328 3.844190 28 Br 3.055436 4.041129 2.616682 3.199331 5.615417 21 22 23 24 25 21 H 0.000000 22 H 3.208799 0.000000 23 O 3.936642 1.460930 0.000000 24 C 5.024807 2.287323 1.372396 0.000000 25 H 5.382194 3.129975 2.092477 1.118469 0.000000 26 H 5.978694 3.054021 2.101962 1.120159 1.769762 27 H 5.145248 2.309365 2.098130 1.119433 1.768218 28 Br 4.973641 4.279058 5.709134 6.222653 7.123748 26 27 28 26 H 0.000000 27 H 1.764008 0.000000 28 Br 6.730324 5.648950 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 -2.218095 -0.858330 0.299512 2 6 0 -3.078907 -1.777627 -0.575201 3 6 0 -4.430515 -2.123877 0.058782 4 1 0 -5.026023 -2.775885 -0.591303 5 1 0 -4.296175 -2.641773 1.016924 6 1 0 -5.018866 -1.218451 0.253558 7 1 0 -3.245165 -1.297982 -1.550836 8 1 0 -2.526771 -2.705783 -0.784443 9 6 0 -0.856049 -0.520991 -0.323292 10 1 0 -0.263196 -1.443774 -0.432450 11 1 0 -1.018184 -0.138553 -1.341430 12 6 0 -0.053072 0.494196 0.492521 13 6 0 1.238164 0.890662 -0.030435 14 6 0 1.426546 1.177143 -1.502966 15 1 0 2.451426 1.492267 -1.715290 16 1 0 1.200450 0.300427 -2.114956 17 1 0 0.746229 1.987219 -1.794673 18 1 0 1.817300 1.544103 0.617329 19 1 0 0.044203 0.163548 1.536248 20 1 0 -2.749550 0.080173 0.503113 21 1 0 -2.057985 -1.341104 1.276548 22 1 0 -0.747929 1.523752 0.666020 23 8 0 -1.729956 2.568047 0.947777 24 6 0 -1.667622 3.483337 -0.072923 25 1 0 -2.652328 3.681177 -0.565045 26 1 0 -1.297920 4.496155 0.230847 27 1 0 -0.989931 3.190224 -0.914321 28 35 0 2.780210 -0.857920 0.229885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8410658 0.3765236 0.2828321 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 782.0868839158 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999872 0.011342 -0.002206 0.011095 Ang= 1.84 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= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2148 2046. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2169 2014. Error on total polarization charges = 0.01227 SCF Done: E(RB3LYP) = -2962.69450657 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521848 -0.000820298 -0.000855713 2 6 0.000227698 -0.000056528 0.000152920 3 6 0.000062047 -0.000068791 -0.000027419 4 1 -0.000025773 0.000028371 -0.000026712 5 1 0.000002563 0.000038020 0.000015330 6 1 -0.000005962 0.000039987 0.000030197 7 1 0.000090182 0.000029722 -0.000041234 8 1 -0.000059324 0.000094023 -0.000217838 9 6 0.000133643 -0.000088116 0.000242672 10 1 -0.000461404 0.000226303 0.000565483 11 1 0.000467918 0.000084968 -0.000021598 12 6 0.003019930 0.000418412 -0.001832321 13 6 -0.000945864 -0.000481715 -0.000298359 14 6 -0.000539099 0.000586587 -0.000724796 15 1 0.000170182 0.000013393 0.000436520 16 1 0.000142428 0.001003092 0.000243603 17 1 -0.000721700 0.000186546 0.000351173 18 1 0.001320836 0.000000844 -0.000054927 19 1 -0.000117915 -0.000135471 -0.000144333 20 1 -0.000082862 0.000521413 -0.000318844 21 1 0.000185219 0.000398132 -0.000203714 22 1 -0.002590096 0.000776201 0.002614209 23 8 -0.001054976 -0.001607637 -0.000123230 24 6 0.000123279 -0.000009727 0.000652769 25 1 -0.000395971 0.000161342 0.000040815 26 1 0.000417561 -0.000238273 -0.000275863 27 1 0.000796263 -0.000317355 -0.000074397 28 35 0.000363043 -0.000783444 -0.000104392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019930 RMS 0.000710910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545063 RMS 0.000646364 Search for a saddle point. Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04922 0.00003 0.00031 0.00048 0.00204 Eigenvalues --- 0.00235 0.00273 0.00341 0.00360 0.00637 Eigenvalues --- 0.01166 0.01333 0.01785 0.02384 0.02630 Eigenvalues --- 0.03126 0.03219 0.03600 0.03913 0.03960 Eigenvalues --- 0.03977 0.04016 0.04076 0.04416 0.04488 Eigenvalues --- 0.04713 0.04720 0.05188 0.05817 0.06470 Eigenvalues --- 0.06735 0.07068 0.07164 0.07316 0.07492 Eigenvalues --- 0.07685 0.08126 0.08296 0.09860 0.10884 Eigenvalues --- 0.11444 0.11637 0.12377 0.12487 0.13098 Eigenvalues --- 0.13461 0.13574 0.14046 0.14730 0.16120 Eigenvalues --- 0.16532 0.19023 0.19902 0.22431 0.22791 Eigenvalues --- 0.26124 0.27256 0.27557 0.27761 0.28382 Eigenvalues --- 0.29363 0.30903 0.31226 0.32093 0.32230 Eigenvalues --- 0.32401 0.32844 0.33228 0.33301 0.33326 Eigenvalues --- 0.33437 0.33513 0.33696 0.33737 0.34475 Eigenvalues --- 0.35178 0.38409 0.42451 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71915 -0.46432 -0.38955 0.11331 0.10718 A35 D61 D63 R26 A27 1 0.08655 0.07877 0.07299 -0.06027 0.05962 RFO step: Lambda0=1.077319421D-09 Lambda=-8.64211818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04734734 RMS(Int)= 0.00214027 Iteration 2 RMS(Cart)= 0.00213224 RMS(Int)= 0.00044822 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00044816 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 -0.00009 0.00000 -0.00031 -0.00031 2.89734 R2 2.90111 -0.00069 0.00000 -0.00148 -0.00148 2.89963 R3 2.07413 0.00049 0.00000 0.00096 0.00096 2.07509 R4 2.08154 -0.00015 0.00000 -0.00033 -0.00033 2.08120 R5 2.89607 0.00002 0.00000 -0.00001 -0.00001 2.89606 R6 2.07832 -0.00003 0.00000 0.00002 0.00002 2.07834 R7 2.07879 -0.00012 0.00000 -0.00022 -0.00022 2.07858 R8 2.07212 -0.00002 0.00000 -0.00001 -0.00001 2.07211 R9 2.07380 -0.00004 0.00000 -0.00011 -0.00011 2.07369 R10 2.07344 0.00002 0.00000 0.00008 0.00008 2.07352 R11 2.08292 0.00015 0.00000 0.00010 0.00010 2.08302 R12 2.07797 -0.00019 0.00000 0.00038 0.00038 2.07835 R13 2.89130 -0.00072 0.00000 -0.00001 -0.00001 2.89129 R14 2.73714 -0.00008 0.00000 -0.00129 -0.00156 2.73558 R15 2.07711 0.00009 0.00000 -0.00038 -0.00038 2.07673 R16 2.37002 -0.00310 0.00000 -0.02195 -0.02221 2.34781 R17 2.85712 0.00080 0.00000 0.00264 0.00193 2.85905 R18 2.05449 0.00007 0.00000 0.00067 0.00067 2.05516 R19 4.43309 0.00008 0.00000 0.00149 0.00158 4.43467 R20 2.06557 -0.00039 0.00000 -0.00113 -0.00113 2.06444 R21 2.06515 -0.00026 0.00000 -0.00100 -0.00102 2.06414 R22 2.07366 -0.00001 0.00000 0.00029 0.00043 2.07410 R23 5.77394 0.00074 0.00000 0.10821 0.10833 5.88227 R24 4.32433 0.00019 0.00000 0.02866 0.02901 4.35334 R25 2.76076 -0.00173 0.00000 -0.00753 -0.00783 2.75293 R26 2.59345 -0.00057 0.00000 -0.00138 -0.00123 2.59222 R27 2.11360 -0.00001 0.00000 0.00039 0.00039 2.11399 R28 2.11679 0.00010 0.00000 -0.00014 -0.00014 2.11665 R29 2.11542 -0.00047 0.00000 -0.00232 -0.00193 2.11350 A1 1.98055 0.00044 0.00000 0.00405 0.00404 1.98459 A2 1.92477 0.00006 0.00000 0.00051 0.00052 1.92528 A3 1.90163 -0.00005 0.00000 0.00180 0.00179 1.90342 A4 1.89332 -0.00048 0.00000 -0.00746 -0.00746 1.88586 A5 1.90412 0.00000 0.00000 0.00111 0.00110 1.90522 A6 1.85522 -0.00000 0.00000 -0.00028 -0.00028 1.85494 A7 1.97640 0.00017 0.00000 0.00064 0.00064 1.97704 A8 1.90651 -0.00003 0.00000 -0.00053 -0.00053 1.90598 A9 1.90984 -0.00020 0.00000 -0.00060 -0.00060 1.90924 A10 1.90942 -0.00010 0.00000 -0.00105 -0.00105 1.90837 A11 1.90786 0.00011 0.00000 0.00132 0.00132 1.90919 A12 1.84950 0.00005 0.00000 0.00019 0.00019 1.84969 A13 1.94772 -0.00006 0.00000 -0.00031 -0.00032 1.94740 A14 1.93890 0.00005 0.00000 0.00066 0.00066 1.93956 A15 1.93897 -0.00001 0.00000 -0.00038 -0.00038 1.93859 A16 1.87915 0.00001 0.00000 0.00023 0.00023 1.87938 A17 1.88043 -0.00000 0.00000 -0.00037 -0.00037 1.88006 A18 1.87558 0.00000 0.00000 0.00018 0.00018 1.87576 A19 1.91072 0.00114 0.00000 0.00778 0.00783 1.91854 A20 1.89782 0.00080 0.00000 0.00000 -0.00006 1.89777 A21 1.97698 -0.00355 0.00000 -0.01684 -0.01685 1.96013 A22 1.85332 -0.00064 0.00000 -0.00017 -0.00019 1.85313 A23 1.90288 0.00135 0.00000 0.00935 0.00939 1.91227 A24 1.91805 0.00108 0.00000 0.00093 0.00086 1.91891 A25 2.04538 0.00275 0.00000 0.01557 0.01547 2.06084 A26 1.93175 -0.00064 0.00000 0.00029 0.00016 1.93191 A27 1.90465 -0.00200 0.00000 -0.02591 -0.02628 1.87836 A28 1.92441 -0.00097 0.00000 -0.00360 -0.00341 1.92100 A29 1.89564 -0.00046 0.00000 -0.00171 -0.00174 1.89389 A30 1.73617 0.00099 0.00000 0.01441 0.01495 1.75112 A31 2.11132 0.00061 0.00000 0.01115 0.01025 2.12157 A32 2.00896 -0.00120 0.00000 -0.01648 -0.01597 1.99299 A33 1.91974 -0.00032 0.00000 -0.01530 -0.01472 1.90503 A34 1.98235 0.00047 0.00000 0.00408 0.00424 1.98659 A35 1.73900 0.00009 0.00000 0.01033 0.01035 1.74935 A36 1.60253 0.00043 0.00000 0.00713 0.00681 1.60934 A37 1.93975 -0.00003 0.00000 0.00153 0.00168 1.94143 A38 1.94725 0.00003 0.00000 0.00345 0.00350 1.95075 A39 1.89815 0.00029 0.00000 0.00663 0.00533 1.90348 A40 1.89282 0.00005 0.00000 0.00122 0.00112 1.89394 A41 1.89319 0.00021 0.00000 0.00037 0.00057 1.89376 A42 1.89136 -0.00055 0.00000 -0.01373 -0.01272 1.87864 A43 1.33605 0.00006 0.00000 -0.03676 -0.03698 1.29907 A44 2.42827 -0.00098 0.00000 -0.01751 -0.01962 2.40865 A45 2.97350 -0.00170 0.00000 -0.04105 -0.04053 2.93297 A46 1.87839 0.00027 0.00000 0.00339 0.00146 1.87984 A47 1.98802 0.00073 0.00000 0.00672 0.00669 1.99471 A48 2.00019 -0.00069 0.00000 -0.00584 -0.00542 1.99477 A49 1.99531 -0.00034 0.00000 -0.00464 -0.00541 1.98990 A50 1.82343 0.00005 0.00000 0.00110 0.00110 1.82453 A51 1.82202 -0.00029 0.00000 -0.00440 -0.00370 1.81832 A52 1.81396 0.00058 0.00000 0.00760 0.00737 1.82133 A53 2.65970 0.00021 0.00000 0.01337 0.01185 2.67156 A54 0.78469 0.00001 0.00000 -0.01440 -0.01470 0.76999 D1 3.13002 0.00021 0.00000 0.00138 0.00138 3.13139 D2 -1.02055 0.00017 0.00000 0.00008 0.00008 -1.02047 D3 0.99697 0.00011 0.00000 -0.00033 -0.00032 0.99665 D4 -1.02506 -0.00005 0.00000 -0.00507 -0.00507 -1.03014 D5 1.10756 -0.00009 0.00000 -0.00637 -0.00637 1.10118 D6 3.12508 -0.00016 0.00000 -0.00678 -0.00678 3.11830 D7 1.00493 -0.00005 0.00000 -0.00408 -0.00408 1.00084 D8 3.13755 -0.00009 0.00000 -0.00538 -0.00538 3.13217 D9 -1.12812 -0.00016 0.00000 -0.00578 -0.00578 -1.13390 D10 -1.10383 -0.00006 0.00000 0.01798 0.01797 -1.08586 D11 0.91391 0.00025 0.00000 0.02201 0.02200 0.93591 D12 3.05169 -0.00019 0.00000 0.01182 0.01183 3.06352 D13 3.03384 -0.00008 0.00000 0.02005 0.02004 3.05388 D14 -1.23161 0.00023 0.00000 0.02408 0.02407 -1.20754 D15 0.90616 -0.00021 0.00000 0.01389 0.01391 0.92008 D16 1.01987 0.00018 0.00000 0.02383 0.02382 1.04369 D17 3.03761 0.00048 0.00000 0.02786 0.02785 3.06546 D18 -1.10780 0.00005 0.00000 0.01767 0.01769 -1.09011 D19 3.13489 0.00001 0.00000 -0.00007 -0.00007 3.13482 D20 -1.05099 0.00002 0.00000 0.00046 0.00046 -1.05054 D21 1.03593 0.00005 0.00000 0.00087 0.00087 1.03680 D22 1.00389 0.00000 0.00000 0.00094 0.00094 1.00483 D23 3.10119 0.00002 0.00000 0.00147 0.00147 3.10266 D24 -1.09507 0.00005 0.00000 0.00188 0.00188 -1.09319 D25 -1.01415 -0.00006 0.00000 0.00056 0.00056 -1.01359 D26 1.08315 -0.00005 0.00000 0.00109 0.00109 1.08424 D27 -3.11311 -0.00001 0.00000 0.00150 0.00150 -3.11162 D28 -3.12414 0.00037 0.00000 -0.01336 -0.01310 -3.13724 D29 0.93211 -0.00005 0.00000 -0.02210 -0.02206 0.91006 D30 -0.96142 0.00013 0.00000 -0.02587 -0.02623 -0.98764 D31 1.02700 0.00033 0.00000 -0.01870 -0.01841 1.00859 D32 -1.19993 -0.00008 0.00000 -0.02744 -0.02737 -1.22730 D33 -3.09346 0.00010 0.00000 -0.03122 -0.03154 -3.12500 D34 -0.99764 -0.00027 0.00000 -0.02435 -0.02407 -1.02171 D35 3.05861 -0.00069 0.00000 -0.03309 -0.03303 3.02559 D36 1.16508 -0.00051 0.00000 -0.03687 -0.03720 1.12789 D37 0.73974 -0.00026 0.00000 0.01971 0.01996 0.75970 D38 -3.05132 -0.00030 0.00000 0.01859 0.01852 -3.03280 D39 -1.27125 -0.00053 0.00000 0.01088 0.01132 -1.25993 D40 2.97022 0.00031 0.00000 0.03023 0.03051 3.00073 D41 -0.82085 0.00026 0.00000 0.02912 0.02907 -0.79178 D42 0.95923 0.00003 0.00000 0.02140 0.02187 0.98110 D43 -1.42754 0.00077 0.00000 0.04449 0.04546 -1.38208 D44 1.06458 0.00072 0.00000 0.04338 0.04402 1.10860 D45 2.84466 0.00050 0.00000 0.03566 0.03683 2.88148 D46 0.89628 -0.00110 0.00000 0.04202 0.04186 0.93815 D47 -3.13820 0.00065 0.00000 0.04222 0.04184 -3.09636 D48 -1.12662 -0.00014 0.00000 0.04415 0.04423 -1.08239 D49 3.10990 -0.00019 0.00000 0.05667 0.05667 -3.11661 D50 -1.05829 -0.00013 0.00000 0.06167 0.06171 -0.99658 D51 1.02696 -0.00061 0.00000 0.05107 0.05154 1.07850 D52 0.60873 0.00043 0.00000 0.06484 0.06501 0.67373 D53 2.72372 0.00049 0.00000 0.06985 0.07004 2.79376 D54 -1.47422 0.00001 0.00000 0.05925 0.05988 -1.41434 D55 -1.07152 -0.00019 0.00000 0.05129 0.05165 -1.01986 D56 1.04347 -0.00013 0.00000 0.05630 0.05669 1.10016 D57 3.12872 -0.00061 0.00000 0.04570 0.04652 -3.10794 D58 1.81705 0.00077 0.00000 -0.00025 -0.00073 1.81632 D59 -0.41893 0.00016 0.00000 -0.01185 -0.01147 -0.43041 D60 -2.41367 -0.00042 0.00000 -0.01859 -0.01846 -2.43213 D61 -0.73766 0.00020 0.00000 -0.01946 -0.01892 -0.75659 D62 1.40440 0.00021 0.00000 -0.01446 -0.01375 1.39065 D63 -2.82693 0.00018 0.00000 -0.02090 -0.01941 -2.84635 D64 -0.14879 -0.00019 0.00000 -0.09225 -0.09192 -0.24071 D65 -2.26058 -0.00045 0.00000 -0.09827 -0.09748 -2.35806 D66 1.97099 -0.00032 0.00000 -0.09237 -0.09217 1.87882 D67 0.60710 0.00001 0.00000 0.02436 0.02445 0.63155 D68 0.11477 0.00021 0.00000 -0.03711 -0.03784 0.07693 D69 -2.43181 -0.00097 0.00000 -0.11240 -0.11204 -2.54385 D70 2.19707 -0.00006 0.00000 -0.01451 -0.01531 2.18176 D71 -1.98748 0.00005 0.00000 -0.01227 -0.01280 -2.00028 D72 0.10412 0.00003 0.00000 -0.01025 -0.01133 0.09278 D73 -0.36163 0.00057 0.00000 0.11172 0.11120 -0.25043 D74 -2.54516 0.00008 0.00000 0.10936 0.10884 -2.43632 D75 1.83140 -0.00009 0.00000 0.10698 0.10632 1.93772 Item Value Threshold Converged? Maximum Force 0.003545 0.000015 NO RMS Force 0.000646 0.000010 NO Maximum Displacement 0.219505 0.000060 NO RMS Displacement 0.046864 0.000040 NO Predicted change in Energy=-4.971517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065109 0.078376 0.028371 2 6 0 0.002849 0.004152 1.558271 3 6 0 1.436042 -0.035298 2.099605 4 1 0 1.452233 -0.081227 3.195037 5 1 0 1.977799 -0.911383 1.721257 6 1 0 1.997740 0.856516 1.794408 7 1 0 -0.524482 0.869233 1.986221 8 1 0 -0.543185 -0.885364 1.905354 9 6 0 -1.495990 0.104044 -0.525128 10 1 0 -2.019953 -0.827412 -0.255150 11 1 0 -2.049161 0.919432 -0.036520 12 6 0 -1.528052 0.288275 -2.043662 13 6 0 -2.818899 0.335827 -2.697125 14 6 0 -3.969274 1.131747 -2.120807 15 1 0 -4.867483 1.029864 -2.734235 16 1 0 -4.207877 0.819070 -1.101785 17 1 0 -3.689491 2.192491 -2.086294 18 1 0 -2.767930 0.360885 -3.783187 19 1 0 -0.882116 -0.450612 -2.538156 20 1 0 0.455751 0.974888 -0.333251 21 1 0 0.471877 -0.783621 -0.397686 22 1 0 -0.912982 1.334715 -2.308659 23 8 0 0.031430 2.433719 -2.458670 24 6 0 -0.687255 3.602000 -2.475933 25 1 0 -0.363859 4.352509 -1.712009 26 1 0 -0.644462 4.154984 -3.449056 27 1 0 -1.780342 3.466838 -2.281659 28 35 0 -3.759788 -1.814023 -2.700327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560544 1.532528 0.000000 4 H 3.515049 2.187923 1.096513 0.000000 5 H 2.831777 2.182933 1.097348 1.771272 0.000000 6 H 2.824843 2.182173 1.097261 1.771638 1.769524 7 H 2.160938 1.099811 2.162103 2.504398 3.082566 8 H 2.163427 1.099935 2.162795 2.508308 2.527831 9 C 1.534419 2.568472 3.937696 4.750365 4.259642 10 H 2.173073 2.841077 4.256314 4.951429 4.460410 11 H 2.155932 2.755329 4.197759 4.868679 4.760050 12 C 2.545109 3.924067 5.104627 6.038426 5.282499 13 C 3.883036 5.116704 6.422685 7.289312 6.639725 14 C 4.579417 5.530357 6.956387 7.689099 7.369093 15 H 5.621398 6.572505 8.014674 8.736681 8.395102 16 H 4.357568 5.046800 6.544666 7.163103 7.016168 17 H 4.698663 5.630724 6.982542 7.713597 7.499978 18 H 4.681135 6.027905 7.241379 8.167058 7.378314 19 H 2.744884 4.215528 5.201458 6.201219 5.151119 20 H 1.098089 2.173776 2.810736 3.815386 3.177366 21 H 1.101326 2.160171 2.779579 3.789737 2.602700 22 H 2.785495 4.190738 5.179540 6.155468 5.444428 23 O 3.426709 4.694617 5.370926 6.348861 5.696477 24 C 4.367440 5.449363 6.218833 7.092494 6.714875 25 H 4.624542 5.453202 6.084480 6.858229 6.706656 26 H 5.389516 6.536187 7.257727 8.153869 7.699121 27 H 4.445215 5.469463 6.465722 7.282342 7.022520 28 Br 4.967657 5.966477 7.293823 8.057484 7.299663 6 7 8 9 10 6 H 0.000000 7 H 2.529538 0.000000 8 H 3.082654 1.756559 0.000000 9 C 4.260589 2.799324 2.791776 0.000000 10 H 4.814370 3.184145 2.617629 1.102286 0.000000 11 H 4.442259 2.533505 3.048956 1.099815 1.760714 12 C 5.242604 4.193403 4.235814 1.530005 2.164601 13 C 6.606437 5.242385 5.277594 2.553700 2.820404 14 C 7.142124 5.366860 5.658339 3.117611 3.334491 15 H 8.226175 6.416398 6.625212 4.135730 4.207584 16 H 6.848286 4.806838 5.037653 2.863236 2.866130 17 H 7.013507 5.324817 5.941859 3.407389 3.906438 18 H 7.353015 6.211082 6.233949 3.506956 3.797178 19 H 5.364072 4.726508 4.477573 2.176411 2.578520 20 H 2.630338 2.520312 3.077298 2.145805 3.063248 21 H 3.134260 3.067193 2.518868 2.162566 2.496287 22 H 5.053329 4.337465 4.777385 2.243977 3.180734 23 O 4.943948 4.744862 5.512822 3.391015 4.438315 24 C 5.743057 5.235011 6.273187 4.086000 5.131048 25 H 5.485807 5.082905 6.368107 4.554104 5.629979 26 H 6.734615 6.352385 7.354256 5.067995 6.075959 27 H 6.140196 5.151654 6.164682 3.804556 4.754443 28 Br 7.777117 6.295300 5.693966 3.679029 3.159006 11 12 13 14 15 11 H 0.000000 12 C 2.167610 0.000000 13 C 2.830532 1.447605 0.000000 14 C 2.841860 2.583982 1.512942 0.000000 15 H 3.902922 3.489792 2.163275 1.092453 0.000000 16 H 2.409339 2.889695 2.169768 1.092293 1.773248 17 H 2.917694 2.880916 2.139684 1.097564 1.777412 18 H 3.855660 2.137408 1.087545 2.191110 2.440483 19 H 3.081752 1.098959 2.096398 3.494078 4.255985 20 H 2.523035 2.707843 4.088964 4.775019 5.839911 21 H 3.063733 2.803197 4.167708 5.134356 6.103848 22 H 2.574097 1.242405 2.186596 3.068779 3.989001 23 O 3.533940 2.684613 3.547166 4.220772 5.103538 24 C 3.873202 3.445950 3.906498 4.123096 4.914969 25 H 4.175347 4.240677 4.809513 4.851747 5.689249 26 H 4.907889 4.208005 4.458648 4.685999 5.302005 27 H 3.406199 3.197430 3.324823 3.204676 3.959054 28 Br 4.182570 3.135524 2.346729 3.009533 3.052184 16 17 18 19 20 16 H 0.000000 17 H 1.767560 0.000000 18 H 3.077872 2.661484 0.000000 19 H 3.838741 3.882206 2.401025 0.000000 20 H 4.729095 4.662483 4.761425 2.946785 0.000000 21 H 4.996446 5.387544 4.823677 2.554565 1.759762 22 H 3.546655 2.914486 2.561915 1.800282 2.430049 23 O 4.734971 3.747281 3.726580 3.026591 2.612593 24 C 4.693375 3.339455 4.067302 4.057772 3.577606 25 H 5.256809 3.983165 5.099254 4.901131 3.739125 26 H 5.416266 3.870491 4.360728 4.700823 4.586035 27 H 3.780966 2.303688 3.588434 4.027284 3.873786 28 Br 3.112764 4.053903 2.624231 3.188445 5.581383 21 22 23 24 25 21 H 0.000000 22 H 3.171277 0.000000 23 O 3.846157 1.456787 0.000000 24 C 4.989626 2.284626 1.371746 0.000000 25 H 5.367097 3.124837 2.096548 1.118673 0.000000 26 H 5.911590 3.053937 2.097725 1.120085 1.770617 27 H 5.166067 2.301954 2.093128 1.118414 1.765032 28 Br 4.926548 4.262893 5.698688 6.230900 7.108813 26 27 28 26 H 0.000000 27 H 1.768215 0.000000 28 Br 6.774577 5.655173 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 -2.196136 -0.858483 0.277296 2 6 0 -3.068113 -1.775673 -0.588232 3 6 0 -4.410328 -2.126474 0.062953 4 1 0 -5.013516 -2.776858 -0.581645 5 1 0 -4.262743 -2.647427 1.017415 6 1 0 -4.997410 -1.222519 0.268338 7 1 0 -3.249676 -1.291719 -1.559009 8 1 0 -2.516744 -2.701298 -0.809746 9 6 0 -0.843569 -0.512338 -0.359246 10 1 0 -0.249495 -1.429895 -0.501371 11 1 0 -1.020707 -0.103205 -1.364644 12 6 0 -0.046640 0.489332 0.478893 13 6 0 1.249859 0.907959 -0.010396 14 6 0 1.471674 1.258434 -1.465373 15 1 0 2.513908 1.526501 -1.653365 16 1 0 1.201273 0.432322 -2.126832 17 1 0 0.838663 2.115709 -1.728099 18 1 0 1.806352 1.535070 0.682282 19 1 0 0.035993 0.145915 1.519540 20 1 0 -2.723555 0.081342 0.487910 21 1 0 -2.023929 -1.341043 1.252180 22 1 0 -0.754824 1.498463 0.632840 23 8 0 -1.789894 2.483345 0.917207 24 6 0 -1.699431 3.469589 -0.031913 25 1 0 -2.650830 3.661540 -0.588170 26 1 0 -1.402542 4.471454 0.371466 27 1 0 -0.949721 3.260840 -0.835162 28 35 0 2.771279 -0.862744 0.228415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8503560 0.3777521 0.2837773 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 783.1563254934 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006202 0.001672 -0.002110 Ang= -0.77 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 8.22D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1502 168. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1578 1541. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69502322 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036000 -0.000034738 -0.000004405 2 6 -0.000019367 -0.000073563 -0.000022859 3 6 0.000000223 -0.000007076 -0.000002619 4 1 0.000006460 -0.000006974 -0.000001079 5 1 0.000005277 -0.000001004 -0.000008239 6 1 -0.000001777 -0.000001641 -0.000003300 7 1 0.000009739 0.000003080 0.000000630 8 1 -0.000002119 -0.000006815 0.000011581 9 6 -0.000194660 0.000020806 -0.000156778 10 1 -0.000041288 0.000037594 0.000032548 11 1 0.000265966 0.000042192 -0.000083993 12 6 0.000478733 -0.000051700 -0.000276017 13 6 -0.000412104 -0.000866421 -0.000041572 14 6 0.000406889 0.000296470 0.000026903 15 1 0.000106510 0.000120867 0.000087323 16 1 -0.000044179 -0.000284056 0.000467941 17 1 -0.000158662 0.000045766 -0.000625717 18 1 -0.000217946 0.000128857 -0.000032424 19 1 0.000029313 0.000143790 -0.000019813 20 1 -0.000365258 0.000233297 -0.000002096 21 1 0.000042548 0.000021064 -0.000062424 22 1 -0.000193257 0.000718823 0.001234676 23 8 0.000634256 -0.000209738 -0.000333545 24 6 0.000008416 -0.000053017 0.000364327 25 1 0.000201665 -0.000034917 0.000051514 26 1 -0.000207447 0.000130092 0.000097121 27 1 -0.000005386 0.000089363 -0.000540756 28 35 -0.000368544 -0.000400403 -0.000156928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234676 RMS 0.000271291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562326 RMS 0.000170265 Search for a saddle point. Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04922 -0.00060 -0.00001 0.00036 0.00181 Eigenvalues --- 0.00233 0.00276 0.00353 0.00423 0.00630 Eigenvalues --- 0.01167 0.01319 0.01812 0.02383 0.02642 Eigenvalues --- 0.03126 0.03221 0.03600 0.03905 0.03960 Eigenvalues --- 0.03981 0.04017 0.04076 0.04412 0.04514 Eigenvalues --- 0.04713 0.04720 0.05225 0.05816 0.06469 Eigenvalues --- 0.06727 0.07069 0.07218 0.07318 0.07492 Eigenvalues --- 0.07746 0.08123 0.08324 0.09869 0.10915 Eigenvalues --- 0.11427 0.11656 0.12422 0.12487 0.13115 Eigenvalues --- 0.13461 0.13577 0.14049 0.14749 0.16120 Eigenvalues --- 0.16536 0.19097 0.19903 0.22445 0.22801 Eigenvalues --- 0.26165 0.27258 0.27561 0.27761 0.28383 Eigenvalues --- 0.29366 0.30906 0.31126 0.32093 0.32230 Eigenvalues --- 0.32402 0.32846 0.33229 0.33302 0.33326 Eigenvalues --- 0.33437 0.33513 0.33696 0.33742 0.34475 Eigenvalues --- 0.35178 0.38457 0.42426 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71950 0.46398 0.38799 -0.11264 -0.10728 A35 D61 D63 A27 R26 1 -0.08660 -0.08035 -0.07467 -0.06079 0.05956 RFO step: Lambda0=4.079998758D-08 Lambda=-9.41618464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08699693 RMS(Int)= 0.01768940 Iteration 2 RMS(Cart)= 0.01713388 RMS(Int)= 0.00147873 Iteration 3 RMS(Cart)= 0.00044798 RMS(Int)= 0.00145299 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00145299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 -0.00003 0.00000 -0.00101 -0.00101 2.89632 R2 2.89963 -0.00029 0.00000 -0.00148 -0.00148 2.89815 R3 2.07509 0.00002 0.00000 -0.00131 -0.00131 2.07377 R4 2.08120 0.00003 0.00000 0.00080 0.00080 2.08200 R5 2.89606 0.00001 0.00000 0.00060 0.00060 2.89666 R6 2.07834 -0.00000 0.00000 0.00022 0.00022 2.07856 R7 2.07858 0.00001 0.00000 0.00014 0.00014 2.07872 R8 2.07211 -0.00000 0.00000 0.00001 0.00001 2.07212 R9 2.07369 0.00001 0.00000 0.00018 0.00018 2.07387 R10 2.07352 0.00000 0.00000 0.00000 0.00000 2.07353 R11 2.08302 -0.00000 0.00000 -0.00071 -0.00071 2.08231 R12 2.07835 -0.00014 0.00000 -0.00209 -0.00209 2.07626 R13 2.89129 -0.00035 0.00000 0.00134 0.00134 2.89263 R14 2.73558 0.00056 0.00000 0.00663 0.00733 2.74290 R15 2.07673 -0.00007 0.00000 -0.00056 -0.00056 2.07617 R16 2.34781 0.00042 0.00000 0.01615 0.01739 2.36520 R17 2.85905 -0.00018 0.00000 -0.00115 -0.00149 2.85756 R18 2.05516 0.00002 0.00000 0.00043 0.00043 2.05559 R19 4.43467 0.00040 0.00000 0.02049 0.02073 4.45541 R20 2.06444 -0.00015 0.00000 -0.00085 -0.00085 2.06359 R21 2.06414 0.00043 0.00000 0.00471 0.00479 2.06893 R22 2.07410 0.00012 0.00000 0.00139 0.00036 2.07446 R23 5.88227 0.00013 0.00000 0.12441 0.12464 6.00691 R24 4.35334 0.00017 0.00000 0.02982 0.02849 4.38183 R25 2.75293 0.00022 0.00000 0.00240 0.00370 2.75663 R26 2.59222 0.00010 0.00000 0.00401 0.00410 2.59632 R27 2.11399 0.00007 0.00000 -0.00022 -0.00022 2.11377 R28 2.11665 -0.00003 0.00000 -0.00168 -0.00168 2.11497 R29 2.11350 0.00004 0.00000 0.00005 -0.00110 2.11239 A1 1.98459 0.00030 0.00000 0.00464 0.00464 1.98923 A2 1.92528 0.00007 0.00000 0.00490 0.00491 1.93019 A3 1.90342 -0.00013 0.00000 -0.00143 -0.00144 1.90198 A4 1.88586 -0.00037 0.00000 -0.01233 -0.01233 1.87353 A5 1.90522 -0.00000 0.00000 0.00198 0.00197 1.90719 A6 1.85494 0.00013 0.00000 0.00207 0.00207 1.85701 A7 1.97704 -0.00010 0.00000 -0.00388 -0.00388 1.97317 A8 1.90598 0.00003 0.00000 0.00218 0.00218 1.90816 A9 1.90924 0.00004 0.00000 0.00203 0.00203 1.91126 A10 1.90837 0.00003 0.00000 -0.00009 -0.00009 1.90828 A11 1.90919 0.00002 0.00000 -0.00018 -0.00018 1.90901 A12 1.84969 -0.00001 0.00000 0.00021 0.00021 1.84990 A13 1.94740 0.00002 0.00000 0.00161 0.00161 1.94902 A14 1.93956 -0.00000 0.00000 -0.00078 -0.00078 1.93878 A15 1.93859 -0.00001 0.00000 -0.00042 -0.00042 1.93817 A16 1.87938 -0.00001 0.00000 -0.00004 -0.00004 1.87935 A17 1.88006 -0.00000 0.00000 0.00031 0.00031 1.88036 A18 1.87576 -0.00000 0.00000 -0.00073 -0.00073 1.87502 A19 1.91854 0.00030 0.00000 0.00682 0.00683 1.92537 A20 1.89777 -0.00008 0.00000 -0.00860 -0.00860 1.88916 A21 1.96013 -0.00049 0.00000 -0.00108 -0.00109 1.95904 A22 1.85313 -0.00003 0.00000 0.00346 0.00348 1.85661 A23 1.91227 0.00008 0.00000 -0.00145 -0.00145 1.91082 A24 1.91891 0.00024 0.00000 0.00108 0.00106 1.91996 A25 2.06084 -0.00005 0.00000 -0.00830 -0.00869 2.05215 A26 1.93191 0.00011 0.00000 -0.00272 -0.00289 1.92902 A27 1.87836 -0.00033 0.00000 -0.02349 -0.02364 1.85472 A28 1.92100 -0.00004 0.00000 -0.00055 -0.00013 1.92087 A29 1.89389 0.00039 0.00000 0.03821 0.03819 1.93209 A30 1.75112 -0.00010 0.00000 -0.00132 -0.00121 1.74990 A31 2.12157 -0.00036 0.00000 -0.01080 -0.01213 2.10944 A32 1.99299 0.00022 0.00000 0.01590 0.01579 2.00877 A33 1.90503 0.00050 0.00000 0.02415 0.02582 1.93084 A34 1.98659 -0.00007 0.00000 -0.01896 -0.01819 1.96840 A35 1.74935 -0.00006 0.00000 0.00023 -0.00049 1.74886 A36 1.60934 -0.00011 0.00000 -0.00448 -0.00489 1.60445 A37 1.94143 -0.00001 0.00000 0.00054 0.00084 1.94227 A38 1.95075 -0.00002 0.00000 0.00534 0.00561 1.95635 A39 1.90348 -0.00000 0.00000 -0.01015 -0.01348 1.89000 A40 1.89394 -0.00001 0.00000 0.00072 0.00056 1.89450 A41 1.89376 -0.00005 0.00000 -0.01309 -0.01184 1.88192 A42 1.87864 0.00010 0.00000 0.01666 0.01825 1.89689 A43 1.29907 -0.00003 0.00000 -0.04833 -0.04904 1.25003 A44 2.40865 0.00019 0.00000 0.01701 0.00733 2.41598 A45 2.93297 -0.00009 0.00000 -0.01228 -0.01005 2.92292 A46 1.87984 -0.00031 0.00000 -0.00111 -0.00607 1.87377 A47 1.99471 -0.00014 0.00000 -0.00059 0.00036 1.99507 A48 1.99477 0.00021 0.00000 -0.00385 -0.00187 1.99290 A49 1.98990 -0.00001 0.00000 0.00835 0.00233 1.99223 A50 1.82453 -0.00003 0.00000 -0.00001 -0.00009 1.82444 A51 1.81832 0.00017 0.00000 0.00625 0.00899 1.82731 A52 1.82133 -0.00021 0.00000 -0.01072 -0.00988 1.81145 A53 2.67156 0.00016 0.00000 0.00562 -0.00372 2.66784 A54 0.76999 0.00001 0.00000 -0.01653 -0.01660 0.75339 D1 3.13139 0.00010 0.00000 0.00952 0.00952 3.14091 D2 -1.02047 0.00009 0.00000 0.00834 0.00833 -1.01214 D3 0.99665 0.00012 0.00000 0.01093 0.01093 1.00758 D4 -1.03014 -0.00012 0.00000 0.00039 0.00040 -1.02974 D5 1.10118 -0.00012 0.00000 -0.00079 -0.00079 1.10040 D6 3.11830 -0.00010 0.00000 0.00181 0.00181 3.12011 D7 1.00084 -0.00000 0.00000 0.00485 0.00485 1.00570 D8 3.13217 -0.00001 0.00000 0.00367 0.00367 3.13584 D9 -1.13390 0.00001 0.00000 0.00626 0.00627 -1.12763 D10 -1.08586 0.00005 0.00000 0.07378 0.07378 -1.01208 D11 0.93591 0.00014 0.00000 0.07682 0.07680 1.01271 D12 3.06352 0.00007 0.00000 0.07150 0.07150 3.13502 D13 3.05388 0.00003 0.00000 0.07342 0.07343 3.12731 D14 -1.20754 0.00012 0.00000 0.07646 0.07646 -1.13108 D15 0.92008 0.00005 0.00000 0.07115 0.07116 0.99124 D16 1.04369 0.00008 0.00000 0.07656 0.07657 1.12026 D17 3.06546 0.00017 0.00000 0.07961 0.07960 -3.13813 D18 -1.09011 0.00010 0.00000 0.07429 0.07430 -1.01582 D19 3.13482 0.00000 0.00000 0.00390 0.00390 3.13872 D20 -1.05054 0.00001 0.00000 0.00442 0.00442 -1.04612 D21 1.03680 -0.00000 0.00000 0.00270 0.00270 1.03950 D22 1.00483 0.00001 0.00000 0.00382 0.00382 1.00865 D23 3.10266 0.00001 0.00000 0.00434 0.00433 3.10700 D24 -1.09319 0.00000 0.00000 0.00262 0.00262 -1.09057 D25 -1.01359 -0.00000 0.00000 0.00372 0.00372 -1.00987 D26 1.08424 0.00000 0.00000 0.00423 0.00423 1.08847 D27 -3.11162 -0.00001 0.00000 0.00252 0.00252 -3.10909 D28 -3.13724 0.00012 0.00000 0.04361 0.04386 -3.09338 D29 0.91006 0.00011 0.00000 0.05451 0.05452 0.96457 D30 -0.98764 0.00034 0.00000 0.06920 0.06895 -0.91869 D31 1.00859 0.00001 0.00000 0.03666 0.03691 1.04550 D32 -1.22730 0.00000 0.00000 0.04756 0.04757 -1.17973 D33 -3.12500 0.00023 0.00000 0.06225 0.06200 -3.06300 D34 -1.02171 -0.00014 0.00000 0.03269 0.03293 -0.98878 D35 3.02559 -0.00015 0.00000 0.04358 0.04359 3.06918 D36 1.12789 0.00008 0.00000 0.05828 0.05803 1.18591 D37 0.75970 0.00010 0.00000 0.08465 0.08466 0.84436 D38 -3.03280 -0.00023 0.00000 0.05661 0.05618 -2.97662 D39 -1.25993 0.00000 0.00000 0.07120 0.07182 -1.18811 D40 3.00073 0.00018 0.00000 0.07283 0.07277 3.07350 D41 -0.79178 -0.00015 0.00000 0.04479 0.04430 -0.74748 D42 0.98110 0.00008 0.00000 0.05937 0.05993 1.04103 D43 -1.38208 0.00024 0.00000 0.09015 0.09086 -1.29122 D44 1.10860 -0.00009 0.00000 0.06212 0.06238 1.17099 D45 2.88148 0.00014 0.00000 0.07670 0.07802 2.95950 D46 0.93815 0.00009 0.00000 0.16471 0.16427 1.10241 D47 -3.09636 0.00007 0.00000 0.16409 0.16260 -2.93376 D48 -1.08239 0.00013 0.00000 0.17666 0.17615 -0.90624 D49 -3.11661 -0.00032 0.00000 0.04906 0.04865 -3.06796 D50 -0.99658 -0.00036 0.00000 0.05410 0.05392 -0.94266 D51 1.07850 -0.00025 0.00000 0.07147 0.07123 1.14973 D52 0.67373 -0.00009 0.00000 0.06521 0.06503 0.73876 D53 2.79376 -0.00012 0.00000 0.07024 0.07030 2.86406 D54 -1.41434 -0.00002 0.00000 0.08762 0.08760 -1.32674 D55 -1.01986 0.00008 0.00000 0.07460 0.07492 -0.94494 D56 1.10016 0.00005 0.00000 0.07963 0.08019 1.18035 D57 -3.10794 0.00015 0.00000 0.09701 0.09749 -3.01045 D58 1.81632 -0.00030 0.00000 -0.01703 -0.01684 1.79948 D59 -0.43041 -0.00010 0.00000 -0.01679 -0.01563 -0.44603 D60 -2.43213 0.00000 0.00000 0.00356 0.00409 -2.42804 D61 -0.75659 -0.00010 0.00000 -0.03531 -0.03480 -0.79139 D62 1.39065 -0.00014 0.00000 -0.03062 -0.02962 1.36103 D63 -2.84635 -0.00015 0.00000 -0.03669 -0.03340 -2.87975 D64 -0.24071 -0.00035 0.00000 -0.19308 -0.19279 -0.43350 D65 -2.35806 -0.00030 0.00000 -0.17967 -0.17894 -2.53700 D66 1.87882 -0.00032 0.00000 -0.18258 -0.18306 1.69576 D67 0.63155 -0.00003 0.00000 0.03461 0.03455 0.66610 D68 0.07693 0.00003 0.00000 -0.10220 -0.10385 -0.02692 D69 -2.54385 -0.00007 0.00000 -0.17553 -0.17692 -2.72076 D70 2.18176 0.00012 0.00000 -0.14558 -0.14806 2.03370 D71 -2.00028 0.00014 0.00000 -0.14909 -0.14938 -2.14966 D72 0.09278 0.00001 0.00000 -0.15996 -0.16225 -0.06947 D73 -0.25043 0.00013 0.00000 0.34287 0.34169 0.09125 D74 -2.43632 0.00019 0.00000 0.33388 0.33317 -2.10315 D75 1.93772 0.00023 0.00000 0.33547 0.33364 2.27136 Item Value Threshold Converged? Maximum Force 0.000562 0.000015 NO RMS Force 0.000170 0.000010 NO Maximum Displacement 0.381047 0.000060 NO RMS Displacement 0.094790 0.000040 NO Predicted change in Energy=-8.044996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082740 0.132365 0.028376 2 6 0 0.002412 -0.048718 1.547927 3 6 0 1.438722 0.010853 2.079983 4 1 0 1.473034 -0.118219 3.168338 5 1 0 2.058841 -0.775658 1.631386 6 1 0 1.907261 0.974256 1.842679 7 1 0 -0.601247 0.727101 2.041421 8 1 0 -0.451428 -1.010442 1.829247 9 6 0 -1.511183 0.075397 -0.526913 10 1 0 -1.984760 -0.884946 -0.266771 11 1 0 -2.103908 0.857127 -0.032207 12 6 0 -1.551050 0.269669 -2.044723 13 6 0 -2.853562 0.297912 -2.684619 14 6 0 -3.968563 1.159855 -2.136494 15 1 0 -4.897051 1.006430 -2.690424 16 1 0 -4.158683 0.962224 -1.076567 17 1 0 -3.678643 2.212374 -2.251481 18 1 0 -2.833936 0.275845 -3.771989 19 1 0 -0.901754 -0.462602 -2.543980 20 1 0 0.345988 1.097496 -0.269930 21 1 0 0.528391 -0.643628 -0.459681 22 1 0 -0.919623 1.324431 -2.279894 23 8 0 0.062468 2.392134 -2.433015 24 6 0 -0.625326 3.581229 -2.458182 25 1 0 -0.389510 4.267672 -1.607090 26 1 0 -0.442820 4.197180 -3.374638 27 1 0 -1.736985 3.467144 -2.430882 28 35 0 -3.876310 -1.823861 -2.580652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532669 0.000000 3 C 2.557088 1.532846 0.000000 4 H 3.513201 2.189359 1.096518 0.000000 5 H 2.824980 2.182729 1.097446 1.771332 0.000000 6 H 2.821450 2.182156 1.097264 1.771843 1.769130 7 H 2.162154 1.099926 2.162399 2.507419 3.082610 8 H 2.164502 1.100011 2.163002 2.508541 2.528977 9 C 1.533637 2.571251 3.937259 4.753726 4.257654 10 H 2.177088 2.818023 4.246167 4.933982 4.468294 11 H 2.148039 2.784593 4.210433 4.897887 4.770954 12 C 2.544117 3.927053 5.100875 6.039168 5.257167 13 C 3.881392 5.117732 6.419310 7.290384 6.626625 14 C 4.565306 5.550157 6.952525 7.706211 7.367003 15 H 5.597630 6.563665 7.993121 8.727423 8.380830 16 H 4.303822 5.022419 6.496142 7.134621 7.000775 17 H 4.738640 5.753104 7.056607 7.832361 7.544781 18 H 4.693873 6.037526 7.250614 8.177617 7.364876 19 H 2.764378 4.210999 5.204135 6.195869 5.128042 20 H 1.097393 2.176339 2.810151 3.817051 3.171367 21 H 1.101747 2.158948 2.776138 3.785621 2.594662 22 H 2.729379 4.169880 5.127944 6.122849 5.346002 23 O 3.344562 4.670039 5.285048 6.298153 5.526280 24 C 4.286262 5.442378 6.132114 7.053138 6.550709 25 H 4.457536 5.360873 5.920933 6.746097 6.474359 26 H 5.313463 6.515944 7.128704 8.068686 7.486502 27 H 4.461528 5.587280 6.509913 7.383110 6.993689 28 Br 5.002502 5.936395 7.303236 8.035893 7.352960 6 7 8 9 10 6 H 0.000000 7 H 2.528477 0.000000 8 H 3.082632 1.756849 0.000000 9 C 4.255429 2.801614 2.802430 0.000000 10 H 4.801483 3.136965 2.600028 1.101911 0.000000 11 H 4.429265 2.564143 3.111834 1.098708 1.761827 12 C 5.250548 4.219946 4.225576 1.530712 2.163875 13 C 6.604491 5.252864 5.277975 2.550920 2.828421 14 C 7.098843 5.383406 5.727785 3.131376 3.407720 15 H 8.176107 6.397055 6.652726 4.124525 4.234719 16 H 6.731851 4.736295 5.106751 2.845671 2.965426 17 H 7.035439 5.486840 6.119950 3.498384 4.049902 18 H 7.381817 6.243739 6.221312 3.510040 3.788812 19 H 5.403508 4.746746 4.430353 2.174719 2.556747 20 H 2.629805 2.525231 3.079905 2.135372 3.059816 21 H 3.133639 3.067653 2.516701 2.163649 2.532069 22 H 5.010938 4.374007 4.749302 2.232257 3.173094 23 O 4.867772 4.820108 5.478000 3.387754 4.429787 24 C 5.630960 5.328514 6.284562 4.099440 5.157234 25 H 5.293643 5.088430 6.298470 4.472148 5.557945 26 H 6.567383 6.434303 7.362052 5.122503 6.153407 27 H 6.144781 5.366492 6.312695 3.896157 4.866771 28 Br 7.800321 6.212649 5.642577 3.663175 3.132662 11 12 13 14 15 11 H 0.000000 12 C 2.168174 0.000000 13 C 2.812471 1.451483 0.000000 14 C 2.827827 2.577833 1.512155 0.000000 15 H 3.858764 3.486470 2.162841 1.092002 0.000000 16 H 2.307344 2.866480 2.174967 1.094828 1.775296 17 H 3.040010 2.888513 2.129209 1.097757 1.769602 18 H 3.854452 2.151577 1.087771 2.178004 2.441308 19 H 3.081535 1.098664 2.099456 3.493383 4.259331 20 H 2.473111 2.726526 4.087442 4.701415 5.775513 21 H 3.060065 2.769575 4.156255 5.127070 6.093795 22 H 2.583215 1.251610 2.226581 3.056744 4.011184 23 O 3.579569 2.694266 3.598930 4.225594 5.155896 24 C 3.936025 3.463285 3.974478 4.140503 4.993112 25 H 4.129314 4.186255 4.794957 4.769529 5.668090 26 H 5.008694 4.292108 4.635956 4.815517 5.521704 27 H 3.563771 3.226072 3.369741 3.223381 4.013539 28 Br 4.101667 3.174416 2.357699 3.018004 3.010732 16 17 18 19 20 16 H 0.000000 17 H 1.781498 0.000000 18 H 3.080807 2.603003 0.000000 19 H 3.845909 3.866803 2.405543 0.000000 20 H 4.578322 4.622462 4.801193 3.026891 0.000000 21 H 4.992792 5.391329 4.808541 2.534243 1.760906 22 H 3.474292 2.898524 2.643951 1.806528 2.386049 23 O 4.658617 3.749824 3.828928 3.015221 2.536811 24 C 4.610061 3.352497 4.186838 4.054176 3.449758 25 H 5.041241 3.931652 5.157198 4.849293 3.518377 26 H 5.436332 3.958723 4.610010 4.755437 4.457519 27 H 3.738103 2.318765 3.631290 4.019117 3.824098 28 Br 3.178722 4.054457 2.629561 3.271445 5.630414 21 22 23 24 25 21 H 0.000000 22 H 3.046831 0.000000 23 O 3.650615 1.458746 0.000000 24 C 4.813989 2.282879 1.373915 0.000000 25 H 5.126399 3.065348 2.098589 1.118557 0.000000 26 H 5.733555 3.111028 2.097656 1.119194 1.769756 27 H 5.090777 2.298282 2.096111 1.117831 1.770640 28 Br 5.029201 4.329456 5.771515 6.308636 7.086069 26 27 28 26 H 0.000000 27 H 1.760253 0.000000 28 Br 6.976546 5.709105 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 -2.194733 -0.845183 0.248812 2 6 0 -2.983097 -1.884251 -0.556107 3 6 0 -4.367517 -2.176127 0.033645 4 1 0 -4.912325 -2.919311 -0.560673 5 1 0 -4.286956 -2.562394 1.057703 6 1 0 -4.979077 -1.265936 0.072824 7 1 0 -3.095333 -1.533286 -1.592477 8 1 0 -2.406341 -2.819172 -0.613547 9 6 0 -0.805100 -0.537736 -0.322535 10 1 0 -0.202928 -1.458736 -0.380458 11 1 0 -0.928556 -0.182907 -1.355014 12 6 0 -0.057002 0.510104 0.505391 13 6 0 1.248228 0.933687 0.032364 14 6 0 1.458321 1.332440 -1.411059 15 1 0 2.508974 1.551135 -1.612980 16 1 0 1.124725 0.554804 -2.105784 17 1 0 0.881800 2.246623 -1.603319 18 1 0 1.811967 1.552819 0.726713 19 1 0 0.006565 0.196891 1.556542 20 1 0 -2.745027 0.102948 0.298770 21 1 0 -2.090905 -1.199624 1.286809 22 1 0 -0.828697 1.489837 0.610935 23 8 0 -1.912679 2.425060 0.890720 24 6 0 -1.854051 3.416438 -0.058687 25 1 0 -2.750499 3.468890 -0.725620 26 1 0 -1.756175 4.448941 0.361973 27 1 0 -0.985605 3.329894 -0.757155 28 35 0 2.807587 -0.825661 0.210802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8597008 0.3743717 0.2814235 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 781.7955795312 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000866 0.002113 -0.011734 Ang= 1.37 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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1336 1058. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2159 2032. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69474163 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315676 -0.000134510 0.000063969 2 6 0.000050498 0.000131517 0.000125585 3 6 0.000000878 -0.000006751 0.000020159 4 1 -0.000053604 0.000009984 0.000012699 5 1 -0.000031718 0.000003773 0.000042277 6 1 -0.000009458 0.000006357 0.000037510 7 1 -0.000028742 -0.000012793 -0.000003216 8 1 -0.000029102 0.000038455 -0.000087648 9 6 0.000512637 -0.000334525 0.000537185 10 1 -0.000121688 0.000029258 0.000124688 11 1 -0.000547231 0.000038067 0.000187547 12 6 -0.000745034 -0.001352705 -0.000678460 13 6 0.000801894 0.003285761 0.000238154 14 6 -0.001118566 -0.000567133 0.000143744 15 1 -0.000267843 -0.000475939 0.000027592 16 1 0.000334895 0.001068225 -0.001252886 17 1 -0.000169283 0.000096729 0.001430793 18 1 0.001412925 -0.000488773 0.000100420 19 1 0.000197974 -0.000424996 0.000087210 20 1 0.001483992 -0.000659181 -0.000054813 21 1 -0.000043367 0.000203738 0.000012093 22 1 -0.001037818 -0.000262068 -0.001655819 23 8 -0.002331617 -0.000767107 -0.000030713 24 6 0.000136256 0.000439525 -0.000237221 25 1 -0.000576512 0.000025311 -0.000021711 26 1 0.000730711 -0.000302602 -0.000097944 27 1 0.000248949 -0.000248008 0.000578695 28 35 0.001515650 0.000660391 0.000350111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285761 RMS 0.000706846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371017 RMS 0.000633912 Search for a saddle point. Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04900 -0.00084 0.00021 0.00061 0.00190 Eigenvalues --- 0.00208 0.00256 0.00307 0.00403 0.00639 Eigenvalues --- 0.01173 0.01298 0.01796 0.02377 0.02675 Eigenvalues --- 0.03111 0.03233 0.03600 0.03883 0.03961 Eigenvalues --- 0.03992 0.04022 0.04075 0.04412 0.04556 Eigenvalues --- 0.04713 0.04720 0.05290 0.05856 0.06470 Eigenvalues --- 0.06733 0.07073 0.07272 0.07326 0.07497 Eigenvalues --- 0.07917 0.08123 0.08435 0.09895 0.10948 Eigenvalues --- 0.11433 0.11761 0.12485 0.12607 0.13174 Eigenvalues --- 0.13467 0.13583 0.14044 0.14758 0.16121 Eigenvalues --- 0.16582 0.19102 0.19927 0.22474 0.22826 Eigenvalues --- 0.26233 0.27263 0.27576 0.27762 0.28384 Eigenvalues --- 0.29378 0.30918 0.30979 0.32095 0.32230 Eigenvalues --- 0.32402 0.32847 0.33230 0.33303 0.33326 Eigenvalues --- 0.33438 0.33514 0.33698 0.33743 0.34475 Eigenvalues --- 0.35177 0.38481 0.42444 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71919 0.46644 0.38805 -0.11209 -0.10257 A35 D61 D63 A27 R26 1 -0.08843 -0.08330 -0.07804 -0.06318 0.05924 RFO step: Lambda0=3.032294613D-06 Lambda=-9.24329172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09130255 RMS(Int)= 0.01059608 Iteration 2 RMS(Cart)= 0.01488750 RMS(Int)= 0.00091945 Iteration 3 RMS(Cart)= 0.00035735 RMS(Int)= 0.00087777 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00087777 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 0.00013 0.00000 0.00072 0.00072 2.89704 R2 2.89815 0.00099 0.00000 -0.00037 -0.00037 2.89779 R3 2.07377 0.00001 0.00000 0.00091 0.00091 2.07468 R4 2.08200 -0.00017 0.00000 -0.00072 -0.00072 2.08127 R5 2.89666 -0.00005 0.00000 -0.00031 -0.00031 2.89635 R6 2.07856 0.00001 0.00000 -0.00027 -0.00027 2.07829 R7 2.07872 -0.00004 0.00000 -0.00003 -0.00003 2.07869 R8 2.07212 0.00001 0.00000 -0.00003 -0.00003 2.07209 R9 2.07387 -0.00004 0.00000 -0.00010 -0.00010 2.07377 R10 2.07353 -0.00001 0.00000 0.00005 0.00005 2.07357 R11 2.08231 0.00006 0.00000 0.00032 0.00032 2.08263 R12 2.07626 0.00041 0.00000 0.00066 0.00066 2.07692 R13 2.89263 0.00113 0.00000 -0.00119 -0.00119 2.89143 R14 2.74290 -0.00237 0.00000 -0.00200 -0.00103 2.74188 R15 2.07617 0.00036 0.00000 -0.00030 -0.00030 2.07588 R16 2.36520 -0.00186 0.00000 -0.01545 -0.01403 2.35117 R17 2.85756 0.00060 0.00000 0.00260 0.00342 2.86098 R18 2.05559 -0.00007 0.00000 -0.00027 -0.00027 2.05532 R19 4.45541 -0.00116 0.00000 -0.00128 -0.00090 4.45450 R20 2.06359 0.00028 0.00000 -0.00035 -0.00035 2.06323 R21 2.06893 -0.00123 0.00000 -0.00189 -0.00147 2.06746 R22 2.07446 -0.00034 0.00000 -0.00074 -0.00185 2.07261 R23 6.00691 0.00003 0.00000 0.03928 0.03881 6.04572 R24 4.38183 -0.00024 0.00000 0.04765 0.04606 4.42789 R25 2.75663 -0.00159 0.00000 0.00184 0.00334 2.75997 R26 2.59632 -0.00023 0.00000 -0.00492 -0.00489 2.59143 R27 2.11377 -0.00013 0.00000 0.00089 0.00089 2.11466 R28 2.11497 0.00003 0.00000 0.00047 0.00047 2.11544 R29 2.11239 -0.00038 0.00000 -0.00162 -0.00303 2.10937 A1 1.98923 -0.00123 0.00000 -0.00052 -0.00053 1.98871 A2 1.93019 -0.00018 0.00000 -0.00572 -0.00573 1.92447 A3 1.90198 0.00057 0.00000 0.00047 0.00047 1.90245 A4 1.87353 0.00140 0.00000 -0.00053 -0.00054 1.87298 A5 1.90719 0.00005 0.00000 0.00116 0.00116 1.90835 A6 1.85701 -0.00058 0.00000 0.00564 0.00564 1.86264 A7 1.97317 0.00044 0.00000 0.00164 0.00164 1.97481 A8 1.90816 -0.00013 0.00000 -0.00162 -0.00162 1.90653 A9 1.91126 -0.00020 0.00000 -0.00062 -0.00063 1.91064 A10 1.90828 -0.00013 0.00000 0.00011 0.00011 1.90839 A11 1.90901 -0.00007 0.00000 0.00033 0.00033 1.90934 A12 1.84990 0.00006 0.00000 0.00006 0.00006 1.84996 A13 1.94902 -0.00009 0.00000 -0.00087 -0.00087 1.94815 A14 1.93878 0.00002 0.00000 0.00069 0.00069 1.93946 A15 1.93817 0.00003 0.00000 0.00003 0.00003 1.93820 A16 1.87935 0.00002 0.00000 0.00004 0.00004 1.87939 A17 1.88036 0.00001 0.00000 -0.00031 -0.00031 1.88005 A18 1.87502 0.00002 0.00000 0.00045 0.00045 1.87547 A19 1.92537 -0.00095 0.00000 0.00118 0.00118 1.92655 A20 1.88916 0.00036 0.00000 0.00169 0.00169 1.89085 A21 1.95904 0.00121 0.00000 -0.00617 -0.00617 1.95287 A22 1.85661 0.00003 0.00000 0.00013 0.00012 1.85673 A23 1.91082 -0.00006 0.00000 0.00252 0.00252 1.91334 A24 1.91996 -0.00068 0.00000 0.00100 0.00099 1.92096 A25 2.05215 0.00073 0.00000 0.00334 0.00379 2.05594 A26 1.92902 -0.00058 0.00000 0.00566 0.00570 1.93472 A27 1.85472 0.00073 0.00000 0.00220 0.00327 1.85799 A28 1.92087 0.00001 0.00000 0.00196 0.00147 1.92234 A29 1.93209 -0.00158 0.00000 -0.01418 -0.01473 1.91736 A30 1.74990 0.00067 0.00000 0.00014 -0.00065 1.74925 A31 2.10944 0.00160 0.00000 0.00583 0.00712 2.11656 A32 2.00877 -0.00118 0.00000 -0.00668 -0.00815 2.00062 A33 1.93084 -0.00220 0.00000 -0.01246 -0.01225 1.91859 A34 1.96840 0.00031 0.00000 0.01166 0.01189 1.98029 A35 1.74886 0.00047 0.00000 -0.00230 -0.00309 1.74577 A36 1.60445 0.00062 0.00000 -0.00046 -0.00035 1.60410 A37 1.94227 -0.00001 0.00000 -0.00020 -0.00081 1.94146 A38 1.95635 -0.00007 0.00000 -0.00255 -0.00215 1.95420 A39 1.89000 0.00010 0.00000 0.00947 0.01000 1.90000 A40 1.89450 0.00010 0.00000 0.00264 0.00288 1.89737 A41 1.88192 0.00015 0.00000 0.00608 0.00682 1.88875 A42 1.89689 -0.00027 0.00000 -0.01555 -0.01692 1.87997 A43 1.25003 0.00020 0.00000 -0.01999 -0.02023 1.22980 A44 2.41598 -0.00091 0.00000 -0.05188 -0.05544 2.36053 A45 2.92292 -0.00029 0.00000 -0.00655 -0.00494 2.91797 A46 1.87377 0.00130 0.00000 0.00005 0.00129 1.87507 A47 1.99507 0.00055 0.00000 0.00365 0.00450 1.99956 A48 1.99290 -0.00061 0.00000 0.00120 0.00136 1.99426 A49 1.99223 -0.00041 0.00000 -0.00848 -0.01054 1.98169 A50 1.82444 0.00010 0.00000 0.00061 0.00057 1.82501 A51 1.82731 -0.00023 0.00000 -0.00164 -0.00207 1.82524 A52 1.81145 0.00068 0.00000 0.00521 0.00688 1.81833 A53 2.66784 -0.00040 0.00000 0.02863 0.02304 2.69088 A54 0.75339 -0.00011 0.00000 -0.00648 -0.00608 0.74731 D1 3.14091 -0.00037 0.00000 -0.00591 -0.00591 3.13500 D2 -1.01214 -0.00034 0.00000 -0.00582 -0.00582 -1.01796 D3 1.00758 -0.00044 0.00000 -0.00701 -0.00701 1.00056 D4 -1.02974 0.00044 0.00000 -0.01123 -0.01123 -1.04097 D5 1.10040 0.00048 0.00000 -0.01114 -0.01114 1.08926 D6 3.12011 0.00037 0.00000 -0.01233 -0.01233 3.10779 D7 1.00570 -0.00002 0.00000 -0.00740 -0.00740 0.99830 D8 3.13584 0.00002 0.00000 -0.00731 -0.00731 3.12853 D9 -1.12763 -0.00009 0.00000 -0.00850 -0.00850 -1.13613 D10 -1.01208 -0.00007 0.00000 -0.08160 -0.08160 -1.09368 D11 1.01271 -0.00034 0.00000 -0.07984 -0.07984 0.93287 D12 3.13502 -0.00016 0.00000 -0.08138 -0.08138 3.05365 D13 3.12731 -0.00006 0.00000 -0.07356 -0.07356 3.05375 D14 -1.13108 -0.00032 0.00000 -0.07180 -0.07180 -1.20288 D15 0.99124 -0.00015 0.00000 -0.07334 -0.07334 0.91790 D16 1.12026 -0.00014 0.00000 -0.08049 -0.08049 1.03977 D17 -3.13813 -0.00041 0.00000 -0.07873 -0.07873 3.06633 D18 -1.01582 -0.00023 0.00000 -0.08026 -0.08027 -1.09608 D19 3.13872 0.00001 0.00000 -0.00417 -0.00417 3.13455 D20 -1.04612 -0.00002 0.00000 -0.00424 -0.00424 -1.05036 D21 1.03950 0.00003 0.00000 -0.00320 -0.00320 1.03630 D22 1.00865 -0.00003 0.00000 -0.00329 -0.00329 1.00536 D23 3.10700 -0.00005 0.00000 -0.00336 -0.00336 3.10364 D24 -1.09057 -0.00000 0.00000 -0.00232 -0.00232 -1.09289 D25 -1.00987 0.00000 0.00000 -0.00361 -0.00361 -1.01348 D26 1.08847 -0.00002 0.00000 -0.00367 -0.00367 1.08480 D27 -3.10909 0.00003 0.00000 -0.00264 -0.00264 -3.11173 D28 -3.09338 -0.00046 0.00000 -0.08096 -0.08117 3.10863 D29 0.96457 -0.00055 0.00000 -0.09202 -0.09209 0.87248 D30 -0.91869 -0.00143 0.00000 -0.09567 -0.09540 -1.01409 D31 1.04550 -0.00004 0.00000 -0.08004 -0.08024 0.96526 D32 -1.17973 -0.00013 0.00000 -0.09110 -0.09116 -1.27089 D33 -3.06300 -0.00101 0.00000 -0.09475 -0.09448 3.12571 D34 -0.98878 0.00034 0.00000 -0.08224 -0.08244 -1.07122 D35 3.06918 0.00025 0.00000 -0.09329 -0.09336 2.97582 D36 1.18591 -0.00063 0.00000 -0.09695 -0.09668 1.08924 D37 0.84436 -0.00022 0.00000 -0.06652 -0.06698 0.77738 D38 -2.97662 0.00094 0.00000 -0.04607 -0.04624 -3.02287 D39 -1.18811 -0.00013 0.00000 -0.05691 -0.05735 -1.24546 D40 3.07350 -0.00041 0.00000 -0.05374 -0.05411 3.01939 D41 -0.74748 0.00075 0.00000 -0.03329 -0.03337 -0.78086 D42 1.04103 -0.00032 0.00000 -0.04412 -0.04448 0.99655 D43 -1.29122 -0.00044 0.00000 -0.05998 -0.06178 -1.35300 D44 1.17099 0.00072 0.00000 -0.03953 -0.04105 1.12994 D45 2.95950 -0.00035 0.00000 -0.05036 -0.05215 2.90735 D46 1.10241 -0.00036 0.00000 -0.22824 -0.22814 0.87427 D47 -2.93376 0.00002 0.00000 -0.23204 -0.23094 3.11848 D48 -0.90624 -0.00024 0.00000 -0.23524 -0.23522 -1.14146 D49 -3.06796 0.00120 0.00000 0.05093 0.05032 -3.01764 D50 -0.94266 0.00127 0.00000 0.05238 0.05193 -0.89074 D51 1.14973 0.00096 0.00000 0.03774 0.03614 1.18587 D52 0.73876 0.00060 0.00000 0.03736 0.03688 0.77564 D53 2.86406 0.00068 0.00000 0.03881 0.03849 2.90254 D54 -1.32674 0.00037 0.00000 0.02417 0.02270 -1.30404 D55 -0.94494 -0.00036 0.00000 0.03622 0.03595 -0.90899 D56 1.18035 -0.00029 0.00000 0.03767 0.03756 1.21791 D57 -3.01045 -0.00059 0.00000 0.02303 0.02178 -2.98867 D58 1.79948 0.00131 0.00000 -0.00875 -0.00705 1.79242 D59 -0.44603 0.00027 0.00000 -0.00765 -0.00718 -0.45322 D60 -2.42804 -0.00023 0.00000 -0.01921 -0.01891 -2.44695 D61 -0.79139 0.00054 0.00000 -0.01592 -0.01594 -0.80732 D62 1.36103 0.00055 0.00000 -0.01602 -0.01638 1.34465 D63 -2.87975 0.00063 0.00000 -0.01588 -0.01597 -2.89572 D64 -0.43350 0.00089 0.00000 0.08841 0.08704 -0.34646 D65 -2.53700 0.00077 0.00000 0.07979 0.07824 -2.45876 D66 1.69576 0.00071 0.00000 0.08170 0.08025 1.77601 D67 0.66610 0.00007 0.00000 0.01955 0.01947 0.68558 D68 -0.02692 0.00015 0.00000 -0.32028 -0.31922 -0.34614 D69 -2.72076 0.00001 0.00000 0.17198 0.17168 -2.54908 D70 2.03370 -0.00065 0.00000 0.00809 0.00909 2.04279 D71 -2.14966 -0.00058 0.00000 0.01272 0.01449 -2.13517 D72 -0.06947 -0.00045 0.00000 0.01412 0.01665 -0.05282 D73 0.09125 0.00001 0.00000 0.20645 0.20726 0.29851 D74 -2.10315 -0.00025 0.00000 0.20850 0.20981 -1.89334 D75 2.27136 -0.00052 0.00000 0.20651 0.20741 2.47877 Item Value Threshold Converged? Maximum Force 0.002371 0.000015 NO RMS Force 0.000634 0.000010 NO Maximum Displacement 0.316386 0.000060 NO RMS Displacement 0.093640 0.000040 NO Predicted change in Energy=-7.512920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070698 0.065872 0.026252 2 6 0 0.010518 0.009026 1.556093 3 6 0 1.449136 -0.052015 2.081233 4 1 0 1.478246 -0.084685 3.176865 5 1 0 1.969161 -0.943082 1.707282 6 1 0 2.024285 0.824731 1.757872 7 1 0 -0.494468 0.889871 1.978732 8 1 0 -0.548894 -0.865089 1.920750 9 6 0 -1.502808 0.118198 -0.519432 10 1 0 -2.051485 -0.797637 -0.245963 11 1 0 -2.028263 0.951522 -0.032195 12 6 0 -1.528199 0.298201 -2.038675 13 6 0 -2.821652 0.322338 -2.695654 14 6 0 -3.976060 1.121341 -2.129063 15 1 0 -4.899345 0.926126 -2.678150 16 1 0 -4.144434 0.902808 -1.070365 17 1 0 -3.744489 2.189819 -2.216542 18 1 0 -2.777871 0.335645 -3.782319 19 1 0 -0.868033 -0.429644 -2.529736 20 1 0 0.454843 0.953449 -0.349705 21 1 0 0.447660 -0.810691 -0.393203 22 1 0 -0.912384 1.352244 -2.279025 23 8 0 0.038498 2.457108 -2.369594 24 6 0 -0.687073 3.617165 -2.460970 25 1 0 -0.538632 4.327098 -1.608805 26 1 0 -0.469098 4.225262 -3.375223 27 1 0 -1.790224 3.451205 -2.499494 28 35 0 -3.770205 -1.835564 -2.681741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533050 0.000000 3 C 2.558660 1.532684 0.000000 4 H 3.514008 2.188586 1.096505 0.000000 5 H 2.829289 2.183037 1.097391 1.771303 0.000000 6 H 2.821937 2.182052 1.097288 1.771648 1.769395 7 H 2.161188 1.099783 2.162233 2.505371 3.082672 8 H 2.164366 1.099997 2.163092 2.509213 2.528290 9 C 1.533443 2.570968 3.937818 4.752942 4.259007 10 H 2.177904 2.854814 4.269208 4.968204 4.472350 11 H 2.149384 2.750924 4.191177 4.864915 4.753388 12 C 2.538151 3.920922 5.095176 6.032177 5.272997 13 C 3.878441 5.118272 6.418601 7.289807 6.628652 14 C 4.583803 5.541699 6.966787 7.704338 7.370552 15 H 5.600862 6.548026 7.994480 8.716456 8.360761 16 H 4.300971 4.996073 6.490938 7.115380 6.964099 17 H 4.799793 5.752279 7.104255 7.844690 7.606396 18 H 4.680468 6.031620 7.238724 8.168320 7.369205 19 H 2.722931 4.202176 5.174255 6.179750 5.124999 20 H 1.097875 2.172884 2.812301 3.815989 3.181381 21 H 1.101363 2.159348 2.775136 3.786103 2.597023 22 H 2.770828 4.167027 5.153695 6.127528 5.427933 23 O 3.386741 4.626544 5.300515 6.268716 5.648865 24 C 4.379256 5.444456 6.217547 7.083607 6.725010 25 H 4.588074 5.381811 6.061702 6.814269 6.712693 26 H 5.387883 6.505733 7.193583 8.080696 7.647794 27 H 4.560334 5.615964 6.614308 7.443552 7.151203 28 Br 4.963370 5.971232 7.287558 8.058230 7.280135 6 7 8 9 10 6 H 0.000000 7 H 2.529257 0.000000 8 H 3.082737 1.756761 0.000000 9 C 4.257428 2.802330 2.798445 0.000000 10 H 4.822793 3.197069 2.637608 1.102082 0.000000 11 H 4.432106 2.529853 3.050017 1.099059 1.762326 12 C 5.226006 4.190254 4.241383 1.530080 2.165295 13 C 6.600713 5.252406 5.280777 2.552835 2.801516 14 C 7.155445 5.389717 5.665012 3.116759 3.306438 15 H 8.223456 6.410212 6.579116 4.104787 4.122766 16 H 6.786613 4.755987 5.000014 2.810218 2.819856 17 H 7.137099 5.463774 6.054872 3.492410 3.959083 18 H 7.348036 6.221801 6.239800 3.509915 3.783884 19 H 5.321893 4.712426 4.483112 2.178163 2.598383 20 H 2.630893 2.515324 3.077261 2.135146 3.059206 21 H 3.128494 3.066854 2.520011 2.164046 2.503513 22 H 5.019844 4.303131 4.763066 2.228819 3.170627 23 O 4.862508 4.652766 5.457937 3.356966 4.412618 24 C 5.740016 5.214038 6.269703 4.083842 5.124291 25 H 5.492689 4.968592 6.278270 4.453224 5.514432 26 H 6.642984 6.307957 7.346113 5.108040 6.125825 27 H 6.290788 5.319204 6.301576 3.887440 4.816567 28 Br 7.769392 6.314939 5.701017 3.692405 3.156629 11 12 13 14 15 11 H 0.000000 12 C 2.168606 0.000000 13 C 2.849448 1.450940 0.000000 14 C 2.866986 2.584135 1.513964 0.000000 15 H 3.904464 3.488243 2.163717 1.091815 0.000000 16 H 2.357615 2.854445 2.174456 1.094051 1.776347 17 H 3.041412 2.919211 2.137442 1.096778 1.773046 18 H 3.873584 2.145549 1.087628 2.187746 2.463434 19 H 3.080822 1.098508 2.099913 3.496559 4.255774 20 H 2.503324 2.685968 4.078873 4.777783 5.838641 21 H 3.060379 2.800222 4.156134 5.129841 6.068606 22 H 2.540474 1.244187 2.208980 3.076023 4.029483 23 O 3.464351 2.687922 3.583855 4.237783 5.178938 24 C 3.847518 3.449833 3.932860 4.142069 5.003208 25 H 4.012383 4.170855 4.736193 4.729002 5.632577 26 H 4.931958 4.281339 4.607509 4.846238 5.567521 27 H 3.520319 3.197255 3.300322 3.216110 4.009311 28 Br 4.221647 3.161183 2.357221 3.015148 2.983605 16 17 18 19 20 16 H 0.000000 17 H 1.769201 0.000000 18 H 3.089314 2.612273 0.000000 19 H 3.826224 3.903034 2.408757 0.000000 20 H 4.655670 4.759000 4.755519 2.900945 0.000000 21 H 4.947924 5.468249 4.817079 2.537917 1.764691 22 H 3.479798 2.954024 2.602578 1.799985 2.398045 23 O 4.647661 3.795505 3.798464 3.029981 2.552310 24 C 4.610299 3.383025 4.109231 4.051437 3.585638 25 H 5.001748 3.900619 5.066562 4.856255 3.735483 26 H 5.464354 4.026631 4.541506 4.747857 4.551065 27 H 3.752204 2.343141 3.511096 3.989027 3.987569 28 Br 3.199259 4.052256 2.628716 3.228361 5.573869 21 22 23 24 25 21 H 0.000000 22 H 3.175584 0.000000 23 O 3.840840 1.460515 0.000000 24 C 5.016891 2.283361 1.371326 0.000000 25 H 5.370972 3.072237 2.099700 1.119028 0.000000 26 H 5.923995 3.106829 2.096500 1.119443 1.770717 27 H 5.254365 2.285792 2.085503 1.116230 1.768332 28 Br 4.906950 4.300168 5.747233 6.267910 7.040785 26 27 28 26 H 0.000000 27 H 1.763927 0.000000 28 Br 6.936270 5.648315 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 -2.174854 -0.883680 0.273587 2 6 0 -3.050938 -1.788901 -0.600079 3 6 0 -4.377306 -2.169479 0.067027 4 1 0 -4.986432 -2.810383 -0.581456 5 1 0 -4.206594 -2.711432 1.005862 6 1 0 -4.969109 -1.276696 0.305246 7 1 0 -3.255426 -1.283039 -1.554967 8 1 0 -2.494422 -2.703009 -0.854419 9 6 0 -0.838612 -0.498988 -0.372880 10 1 0 -0.223670 -1.396898 -0.546628 11 1 0 -1.044727 -0.068127 -1.362731 12 6 0 -0.057922 0.500922 0.482601 13 6 0 1.247973 0.921059 0.010001 14 6 0 1.476376 1.294886 -1.439197 15 1 0 2.535863 1.463637 -1.641852 16 1 0 1.106321 0.525646 -2.123504 17 1 0 0.933780 2.223131 -1.655696 18 1 0 1.805951 1.539073 0.709753 19 1 0 0.009382 0.156192 1.523443 20 1 0 -2.705446 0.048755 0.506756 21 1 0 -1.983669 -1.388112 1.233794 22 1 0 -0.794865 1.493101 0.625772 23 8 0 -1.881320 2.435144 0.881254 24 6 0 -1.750810 3.465484 -0.014236 25 1 0 -2.606201 3.572985 -0.727660 26 1 0 -1.649502 4.475356 0.458043 27 1 0 -0.849773 3.377281 -0.667169 28 35 0 2.788162 -0.850470 0.224470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8529035 0.3760224 0.2824669 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 782.1519393078 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 -0.003953 -0.001071 0.006539 Ang= -0.88 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 470 462. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2147 2021. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69502530 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002832 0.000135172 0.000273219 2 6 -0.000042601 -0.000147176 0.000021749 3 6 -0.000005806 0.000007350 0.000039455 4 1 -0.000023850 -0.000011336 0.000011552 5 1 -0.000021598 0.000003747 0.000010685 6 1 -0.000011783 -0.000012764 0.000009446 7 1 -0.000017162 0.000007237 0.000004786 8 1 0.000009140 -0.000002105 -0.000013997 9 6 0.000301875 -0.000732669 0.000124134 10 1 0.000193208 -0.000020159 0.000229709 11 1 -0.000440272 0.000160412 -0.000207825 12 6 -0.001744416 -0.000364804 -0.001581105 13 6 0.000555493 0.001864355 0.000769275 14 6 0.000521537 -0.000557954 0.000434081 15 1 -0.000057272 0.000145173 -0.000057614 16 1 -0.000099282 -0.000375837 -0.000841039 17 1 0.000310542 0.000673623 -0.000067015 18 1 0.000165839 -0.000243157 0.000077898 19 1 -0.000047472 -0.000436639 0.000055553 20 1 0.000676925 -0.000026507 0.000505523 21 1 0.000083202 0.000305877 -0.000287866 22 1 -0.000599323 0.000772287 0.000662815 23 8 0.000480790 -0.001310284 -0.000896922 24 6 0.000034166 -0.000122517 0.000248465 25 1 -0.000081484 -0.000079752 0.000086738 26 1 0.000288068 -0.000142561 -0.000008233 27 1 -0.001242722 0.000567236 -0.000089611 28 35 0.000811423 -0.000056248 0.000486146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864355 RMS 0.000508149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937333 RMS 0.000382099 Search for a saddle point. Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04896 -0.00019 0.00051 0.00075 0.00199 Eigenvalues --- 0.00227 0.00268 0.00324 0.00457 0.00636 Eigenvalues --- 0.01174 0.01282 0.01773 0.02379 0.02687 Eigenvalues --- 0.03094 0.03234 0.03601 0.03883 0.03962 Eigenvalues --- 0.03991 0.04020 0.04073 0.04409 0.04488 Eigenvalues --- 0.04713 0.04720 0.05297 0.05853 0.06482 Eigenvalues --- 0.06742 0.07066 0.07115 0.07315 0.07497 Eigenvalues --- 0.07761 0.08118 0.08378 0.09892 0.10945 Eigenvalues --- 0.11420 0.11752 0.12484 0.12557 0.13145 Eigenvalues --- 0.13468 0.13581 0.14041 0.14720 0.16121 Eigenvalues --- 0.16590 0.19154 0.19935 0.22458 0.22814 Eigenvalues --- 0.26232 0.27261 0.27561 0.27763 0.28386 Eigenvalues --- 0.29384 0.30898 0.30926 0.32095 0.32231 Eigenvalues --- 0.32402 0.32848 0.33230 0.33304 0.33326 Eigenvalues --- 0.33435 0.33514 0.33697 0.33721 0.34475 Eigenvalues --- 0.35176 0.38530 0.42372 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71924 0.46608 0.38731 -0.11149 -0.10374 A35 D61 D63 A27 R26 1 -0.08814 -0.08478 -0.07906 -0.06398 0.05897 RFO step: Lambda0=4.666391484D-06 Lambda=-5.56592267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05949439 RMS(Int)= 0.02401281 Iteration 2 RMS(Cart)= 0.01731085 RMS(Int)= 0.00165932 Iteration 3 RMS(Cart)= 0.00082469 RMS(Int)= 0.00149907 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00149906 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 0.00007 0.00000 0.00011 0.00011 2.89715 R2 2.89779 0.00081 0.00000 0.00188 0.00188 2.89967 R3 2.07468 0.00013 0.00000 0.00010 0.00010 2.07478 R4 2.08127 -0.00009 0.00000 0.00009 0.00009 2.08136 R5 2.89635 -0.00003 0.00000 -0.00019 -0.00019 2.89616 R6 2.07829 0.00001 0.00000 0.00010 0.00010 2.07839 R7 2.07869 -0.00001 0.00000 -0.00017 -0.00017 2.07853 R8 2.07209 0.00001 0.00000 -0.00001 -0.00001 2.07208 R9 2.07377 -0.00001 0.00000 -0.00005 -0.00005 2.07372 R10 2.07357 -0.00002 0.00000 -0.00008 -0.00008 2.07349 R11 2.08263 -0.00002 0.00000 -0.00022 -0.00022 2.08241 R12 2.07692 0.00024 0.00000 0.00189 0.00189 2.07882 R13 2.89143 0.00075 0.00000 0.00065 0.00065 2.89208 R14 2.74188 -0.00194 0.00000 -0.00619 -0.00499 2.73689 R15 2.07588 0.00024 0.00000 0.00088 0.00088 2.07676 R16 2.35117 -0.00054 0.00000 -0.00948 -0.00794 2.34323 R17 2.86098 -0.00053 0.00000 0.00527 0.00498 2.86596 R18 2.05532 -0.00008 0.00000 -0.00023 -0.00023 2.05509 R19 4.45450 -0.00015 0.00000 -0.00583 -0.00532 4.44918 R20 2.06323 0.00005 0.00000 0.00134 0.00134 2.06457 R21 2.06746 -0.00051 0.00000 -0.00475 -0.00433 2.06313 R22 2.07261 0.00055 0.00000 0.00200 0.00081 2.07342 R23 6.04572 -0.00014 0.00000 -0.14370 -0.14368 5.90205 R24 4.42789 -0.00040 0.00000 0.00840 0.00662 4.43451 R25 2.75997 -0.00078 0.00000 -0.00756 -0.00588 2.75409 R26 2.59143 0.00056 0.00000 -0.00179 -0.00187 2.58956 R27 2.11466 0.00001 0.00000 0.00123 0.00123 2.11588 R28 2.11544 -0.00002 0.00000 -0.00159 -0.00159 2.11385 R29 2.10937 0.00072 0.00000 0.00060 -0.00101 2.10836 A1 1.98871 -0.00072 0.00000 -0.00440 -0.00442 1.98429 A2 1.92447 -0.00021 0.00000 0.00135 0.00133 1.92579 A3 1.90245 0.00032 0.00000 0.00057 0.00055 1.90300 A4 1.87298 0.00085 0.00000 0.01558 0.01558 1.88856 A5 1.90835 0.00003 0.00000 -0.00375 -0.00375 1.90460 A6 1.86264 -0.00026 0.00000 -0.00972 -0.00971 1.85294 A7 1.97481 0.00018 0.00000 0.00135 0.00135 1.97616 A8 1.90653 -0.00005 0.00000 0.00032 0.00032 1.90686 A9 1.91064 -0.00007 0.00000 -0.00160 -0.00160 1.90903 A10 1.90839 -0.00004 0.00000 0.00024 0.00023 1.90862 A11 1.90934 -0.00006 0.00000 -0.00031 -0.00031 1.90903 A12 1.84996 0.00003 0.00000 -0.00008 -0.00008 1.84988 A13 1.94815 -0.00003 0.00000 -0.00044 -0.00044 1.94771 A14 1.93946 -0.00001 0.00000 -0.00037 -0.00037 1.93910 A15 1.93820 0.00001 0.00000 0.00055 0.00055 1.93875 A16 1.87939 0.00001 0.00000 0.00001 0.00001 1.87940 A17 1.88005 0.00001 0.00000 0.00017 0.00017 1.88022 A18 1.87547 0.00001 0.00000 0.00011 0.00011 1.87558 A19 1.92655 -0.00061 0.00000 -0.00712 -0.00710 1.91946 A20 1.89085 -0.00022 0.00000 0.00595 0.00594 1.89679 A21 1.95287 0.00152 0.00000 0.01178 0.01177 1.96464 A22 1.85673 0.00021 0.00000 -0.00399 -0.00399 1.85274 A23 1.91334 -0.00044 0.00000 -0.00306 -0.00304 1.91029 A24 1.92096 -0.00053 0.00000 -0.00433 -0.00441 1.91655 A25 2.05594 0.00002 0.00000 0.00194 0.00142 2.05736 A26 1.93472 -0.00024 0.00000 0.00014 0.00019 1.93490 A27 1.85799 0.00057 0.00000 0.01826 0.01770 1.87569 A28 1.92234 0.00007 0.00000 -0.00072 -0.00042 1.92192 A29 1.91736 -0.00038 0.00000 -0.01632 -0.01573 1.90163 A30 1.74925 -0.00001 0.00000 -0.00413 -0.00395 1.74531 A31 2.11656 0.00071 0.00000 0.02051 0.01946 2.13602 A32 2.00062 -0.00026 0.00000 -0.01336 -0.01358 1.98704 A33 1.91859 -0.00138 0.00000 -0.02337 -0.02153 1.89706 A34 1.98029 -0.00014 0.00000 0.00507 0.00589 1.98619 A35 1.74577 0.00059 0.00000 -0.00144 -0.00241 1.74336 A36 1.60410 0.00029 0.00000 0.00539 0.00503 1.60913 A37 1.94146 -0.00002 0.00000 -0.00067 -0.00049 1.94097 A38 1.95420 -0.00024 0.00000 -0.00355 -0.00347 1.95073 A39 1.90000 0.00024 0.00000 0.00133 -0.00171 1.89830 A40 1.89737 0.00004 0.00000 -0.00366 -0.00364 1.89374 A41 1.88875 -0.00011 0.00000 0.00178 0.00300 1.89175 A42 1.87997 0.00009 0.00000 0.00515 0.00677 1.88673 A43 1.22980 0.00047 0.00000 0.06298 0.06217 1.29197 A44 2.36053 -0.00046 0.00000 0.00500 -0.00609 2.35444 A45 2.91797 -0.00052 0.00000 -0.01047 -0.00934 2.90864 A46 1.87507 -0.00004 0.00000 -0.01474 -0.01989 1.85518 A47 1.99956 -0.00006 0.00000 0.00885 0.00981 2.00937 A48 1.99426 -0.00045 0.00000 -0.00669 -0.00434 1.98992 A49 1.98169 0.00047 0.00000 -0.00292 -0.00965 1.97204 A50 1.82501 0.00011 0.00000 -0.00055 -0.00065 1.82436 A51 1.82524 -0.00008 0.00000 -0.00792 -0.00517 1.82007 A52 1.81833 0.00001 0.00000 0.00933 0.01064 1.82897 A53 2.69088 -0.00100 0.00000 -0.02802 -0.03580 2.65508 A54 0.74731 -0.00024 0.00000 0.02099 0.02078 0.76809 D1 3.13500 -0.00023 0.00000 -0.00860 -0.00860 3.12640 D2 -1.01796 -0.00020 0.00000 -0.00715 -0.00715 -1.02511 D3 1.00056 -0.00023 0.00000 -0.00796 -0.00796 0.99261 D4 -1.04097 0.00022 0.00000 0.00952 0.00952 -1.03145 D5 1.08926 0.00025 0.00000 0.01097 0.01097 1.10023 D6 3.10779 0.00022 0.00000 0.01016 0.01016 3.11794 D7 0.99830 -0.00002 0.00000 -0.00114 -0.00114 0.99716 D8 3.12853 0.00001 0.00000 0.00031 0.00031 3.12884 D9 -1.13613 -0.00002 0.00000 -0.00050 -0.00050 -1.13663 D10 -1.09368 0.00026 0.00000 0.05279 0.05279 -1.04089 D11 0.93287 0.00005 0.00000 0.04752 0.04749 0.98036 D12 3.05365 0.00020 0.00000 0.05359 0.05362 3.10727 D13 3.05375 0.00037 0.00000 0.04267 0.04266 3.09641 D14 -1.20288 0.00016 0.00000 0.03740 0.03736 -1.16552 D15 0.91790 0.00031 0.00000 0.04347 0.04349 0.96139 D16 1.03977 0.00020 0.00000 0.04768 0.04769 1.08746 D17 3.06633 -0.00001 0.00000 0.04240 0.04239 3.10871 D18 -1.09608 0.00014 0.00000 0.04848 0.04851 -1.04757 D19 3.13455 0.00002 0.00000 0.00085 0.00085 3.13540 D20 -1.05036 0.00000 0.00000 0.00030 0.00030 -1.05005 D21 1.03630 0.00001 0.00000 0.00055 0.00055 1.03685 D22 1.00536 -0.00001 0.00000 -0.00066 -0.00066 1.00470 D23 3.10364 -0.00002 0.00000 -0.00120 -0.00120 3.10244 D24 -1.09289 -0.00001 0.00000 -0.00095 -0.00095 -1.09384 D25 -1.01348 0.00001 0.00000 -0.00052 -0.00052 -1.01400 D26 1.08480 -0.00000 0.00000 -0.00106 -0.00106 1.08374 D27 -3.11173 0.00001 0.00000 -0.00081 -0.00081 -3.11254 D28 3.10863 -0.00004 0.00000 0.06267 0.06269 -3.11186 D29 0.87248 0.00009 0.00000 0.06184 0.06185 0.93433 D30 -1.01409 -0.00007 0.00000 0.05747 0.05746 -0.95663 D31 0.96526 0.00001 0.00000 0.06587 0.06589 1.03114 D32 -1.27089 0.00014 0.00000 0.06504 0.06504 -1.20586 D33 3.12571 -0.00002 0.00000 0.06066 0.06066 -3.09682 D34 -1.07122 0.00032 0.00000 0.07503 0.07503 -0.99619 D35 2.97582 0.00045 0.00000 0.07420 0.07418 3.05000 D36 1.08924 0.00029 0.00000 0.06982 0.06980 1.15904 D37 0.77738 0.00016 0.00000 -0.00577 -0.00590 0.77148 D38 -3.02287 0.00057 0.00000 0.01429 0.01405 -3.00882 D39 -1.24546 0.00005 0.00000 0.00177 0.00247 -1.24298 D40 3.01939 -0.00011 0.00000 -0.00455 -0.00478 3.01461 D41 -0.78086 0.00029 0.00000 0.01551 0.01517 -0.76569 D42 0.99655 -0.00023 0.00000 0.00300 0.00359 1.00015 D43 -1.35300 -0.00029 0.00000 -0.01823 -0.01765 -1.37065 D44 1.12994 0.00011 0.00000 0.00182 0.00229 1.13223 D45 2.90735 -0.00041 0.00000 -0.01069 -0.00928 2.89807 D46 0.87427 0.00002 0.00000 0.08257 0.08230 0.95657 D47 3.11848 0.00018 0.00000 0.08688 0.08580 -3.07890 D48 -1.14146 0.00010 0.00000 0.07790 0.07767 -1.06379 D49 -3.01764 0.00047 0.00000 -0.07424 -0.07448 -3.09211 D50 -0.89074 0.00035 0.00000 -0.08195 -0.08195 -0.97268 D51 1.18587 0.00047 0.00000 -0.07687 -0.07680 1.10907 D52 0.77564 0.00012 0.00000 -0.08765 -0.08773 0.68791 D53 2.90254 -0.00001 0.00000 -0.09536 -0.09520 2.80734 D54 -1.30404 0.00012 0.00000 -0.09028 -0.09005 -1.39409 D55 -0.90899 -0.00044 0.00000 -0.09415 -0.09357 -1.00256 D56 1.21791 -0.00057 0.00000 -0.10187 -0.10104 1.11687 D57 -2.98867 -0.00045 0.00000 -0.09679 -0.09589 -3.08456 D58 1.79242 0.00051 0.00000 0.02946 0.03032 1.82275 D59 -0.45322 0.00003 0.00000 0.01815 0.01984 -0.43338 D60 -2.44695 0.00005 0.00000 0.01201 0.01305 -2.43390 D61 -0.80732 0.00051 0.00000 0.03882 0.03995 -0.76738 D62 1.34465 0.00036 0.00000 0.03301 0.03448 1.37913 D63 -2.89572 0.00030 0.00000 0.03597 0.03977 -2.85595 D64 -0.34646 0.00022 0.00000 0.19564 0.19573 -0.15073 D65 -2.45876 0.00016 0.00000 0.19460 0.19554 -2.26323 D66 1.77601 0.00012 0.00000 0.19521 0.19458 1.97058 D67 0.68558 -0.00023 0.00000 -0.04516 -0.04485 0.64073 D68 -0.34614 0.00031 0.00000 -0.41334 -0.41362 -0.75976 D69 -2.54908 -0.00009 0.00000 -0.02939 -0.02985 -2.57893 D70 2.04279 -0.00013 0.00000 -0.13082 -0.13329 1.90951 D71 -2.13517 -0.00038 0.00000 -0.12987 -0.12985 -2.26502 D72 -0.05282 -0.00034 0.00000 -0.12472 -0.12629 -0.17911 D73 0.29851 0.00015 0.00000 0.32236 0.32073 0.61924 D74 -1.89334 -0.00001 0.00000 0.31877 0.31814 -1.57520 D75 2.47877 -0.00011 0.00000 0.31881 0.31686 2.79563 Item Value Threshold Converged? Maximum Force 0.001937 0.000015 NO RMS Force 0.000382 0.000010 NO Maximum Displacement 0.207093 0.000060 NO RMS Displacement 0.059443 0.000040 NO Predicted change in Energy=-4.624239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063650 0.117954 0.027883 2 6 0 0.009728 -0.013961 1.553542 3 6 0 1.445014 -0.026419 2.090762 4 1 0 1.466181 -0.115312 3.183446 5 1 0 2.014520 -0.868146 1.676793 6 1 0 1.975740 0.895018 1.820155 7 1 0 -0.545552 0.814941 2.016382 8 1 0 -0.504715 -0.934762 1.865428 9 6 0 -1.495592 0.110291 -0.523472 10 1 0 -1.998888 -0.831398 -0.250996 11 1 0 -2.065526 0.914415 -0.034909 12 6 0 -1.541010 0.291444 -2.042458 13 6 0 -2.840457 0.339477 -2.680187 14 6 0 -3.993597 1.145940 -2.114530 15 1 0 -4.899076 1.013043 -2.711235 16 1 0 -4.214793 0.867141 -1.082404 17 1 0 -3.721906 2.208868 -2.129790 18 1 0 -2.797291 0.338079 -3.766836 19 1 0 -0.900869 -0.447717 -2.544056 20 1 0 0.424816 1.045342 -0.298913 21 1 0 0.504398 -0.706214 -0.431653 22 1 0 -0.921353 1.331118 -2.312030 23 8 0 0.056269 2.402351 -2.456038 24 6 0 -0.656763 3.572200 -2.485370 25 1 0 -0.549183 4.217509 -1.576700 26 1 0 -0.393475 4.244492 -3.339756 27 1 0 -1.756608 3.409909 -2.579059 28 35 0 -3.788327 -1.814983 -2.624773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533108 0.000000 3 C 2.559762 1.532582 0.000000 4 H 3.514594 2.188176 1.096498 0.000000 5 H 2.830210 2.182662 1.097366 1.771281 0.000000 6 H 2.824036 2.182322 1.097243 1.771716 1.769407 7 H 2.161515 1.099834 2.162354 2.504891 3.082543 8 H 2.163173 1.099908 2.162708 2.508605 2.527166 9 C 1.534440 2.568154 3.937013 4.750182 4.256688 10 H 2.173519 2.821187 4.241731 4.931010 4.452545 11 H 2.155412 2.773398 4.210409 4.887852 4.770139 12 C 2.549315 3.928012 5.108903 6.043072 5.274398 13 C 3.885019 5.115948 6.423480 7.289454 6.634186 14 C 4.592512 5.552182 6.974051 7.711580 7.384317 15 H 5.628970 6.583268 8.024160 8.748539 8.401874 16 H 4.361881 5.056790 6.549874 7.171900 7.030557 17 H 4.733953 5.694997 7.036095 7.781294 7.540867 18 H 4.682002 6.025754 7.241648 8.166344 7.364890 19 H 2.763294 4.219910 5.211737 6.206263 5.147021 20 H 1.097928 2.173939 2.810697 3.815544 3.176792 21 H 1.101410 2.159841 2.776591 3.787232 2.598507 22 H 2.771753 4.197475 5.179495 6.163824 5.419116 23 O 3.376791 4.681609 5.338626 6.334844 5.622383 24 C 4.312776 5.442203 6.189386 7.088025 6.646504 25 H 4.429084 5.293027 5.952984 6.744925 6.559091 26 H 5.336488 6.499336 7.149213 8.063397 7.556671 27 H 4.527607 5.649887 6.623139 7.484652 7.115858 28 Br 4.964478 5.926822 7.267950 8.014620 7.285123 6 7 8 9 10 6 H 0.000000 7 H 2.530184 0.000000 8 H 3.082661 1.756677 0.000000 9 C 4.261282 2.801779 2.789411 0.000000 10 H 4.802899 3.156520 2.592775 1.101965 0.000000 11 H 4.446737 2.554997 3.076827 1.100062 1.760397 12 C 5.258480 4.211789 4.224815 1.530424 2.163276 13 C 6.614941 5.248848 5.267066 2.551981 2.824917 14 C 7.153858 5.391011 5.686974 3.137525 3.370681 15 H 8.234714 6.429835 6.637032 4.145477 4.226800 16 H 6.837274 4.802970 5.069639 2.877374 2.913161 17 H 7.056305 5.405830 6.016186 3.455541 3.967604 18 H 7.369292 6.224414 6.212763 3.502245 3.790285 19 H 5.396680 4.745329 4.453953 2.178951 2.571183 20 H 2.630287 2.520970 3.077208 2.147723 3.065744 21 H 3.130404 3.067439 2.519350 2.162190 2.512916 22 H 5.065400 4.375250 4.770634 2.240337 3.175755 23 O 4.923641 4.783785 5.488724 3.375888 4.420748 24 C 5.712698 5.280209 6.266200 4.066631 5.117167 25 H 5.380781 4.948507 6.196460 4.344447 5.417619 26 H 6.592180 6.361852 7.343772 5.122279 6.154872 27 H 6.293503 5.414665 6.340100 3.896287 4.844302 28 Br 7.766978 6.242789 5.631945 3.657701 3.131190 11 12 13 14 15 11 H 0.000000 12 C 2.166440 0.000000 13 C 2.815771 1.448297 0.000000 14 C 2.845326 2.598179 1.516602 0.000000 15 H 3.898904 3.499225 2.166234 1.092525 0.000000 16 H 2.391407 2.898662 2.172588 1.091761 1.772744 17 H 2.967782 2.905245 2.138811 1.097207 1.775895 18 H 3.846417 2.133986 1.087508 2.194061 2.446911 19 H 3.083448 1.098972 2.097667 3.505595 4.259980 20 H 2.507717 2.733640 4.102526 4.777966 5.845013 21 H 3.064042 2.788137 4.163823 5.147281 6.111454 22 H 2.582258 1.239986 2.191313 3.084150 4.010339 23 O 3.546524 2.679231 3.563244 4.254011 5.152742 24 C 3.879845 3.426576 3.906016 4.142308 4.959589 25 H 3.948018 4.076105 4.637536 4.646265 5.520629 26 H 4.980681 4.315832 4.655308 4.905413 5.580120 27 H 3.577097 3.171631 3.257684 3.216436 3.954433 28 Br 4.138243 3.134734 2.354406 3.011569 3.039567 16 17 18 19 20 16 H 0.000000 17 H 1.772057 0.000000 18 H 3.081460 2.652298 0.000000 19 H 3.853228 3.897090 2.389368 0.000000 20 H 4.708672 4.679873 4.786302 3.004553 0.000000 21 H 5.016939 5.407681 4.807821 2.550263 1.758380 22 H 3.545984 2.940537 2.573273 1.794020 2.438540 23 O 4.741910 3.797167 3.757954 3.007782 2.574974 24 C 4.684574 3.373457 4.084551 4.027749 3.512181 25 H 4.990590 3.795619 4.990056 4.777425 3.555848 26 H 5.577151 4.084879 4.606603 4.786169 4.488974 27 H 3.840354 2.346644 3.453980 3.951555 3.943204 28 Br 3.123229 4.054725 2.630995 3.195832 5.598362 21 22 23 24 25 21 H 0.000000 22 H 3.117579 0.000000 23 O 3.736593 1.457403 0.000000 24 C 4.885782 2.263295 1.370335 0.000000 25 H 5.163740 3.001745 2.105849 1.119678 0.000000 26 H 5.811431 3.134107 2.092059 1.118603 1.770124 27 H 5.163910 2.256176 2.077698 1.115696 1.764885 28 Br 4.946376 4.267938 5.709229 6.232805 6.926865 26 27 28 26 H 0.000000 27 H 1.770119 0.000000 28 Br 6.982367 5.606198 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 -2.200692 -0.830485 0.259193 2 6 0 -3.030586 -1.810151 -0.578632 3 6 0 -4.388171 -2.143279 0.049697 4 1 0 -4.961272 -2.839976 -0.573581 5 1 0 -4.263756 -2.604771 1.037501 6 1 0 -4.994091 -1.238279 0.183036 7 1 0 -3.187126 -1.387236 -1.581764 8 1 0 -2.459418 -2.738366 -0.726892 9 6 0 -0.830171 -0.505852 -0.349735 10 1 0 -0.237911 -1.428861 -0.457480 11 1 0 -0.980120 -0.117794 -1.368098 12 6 0 -0.043800 0.510121 0.481899 13 6 0 1.253044 0.928261 -0.008939 14 6 0 1.495836 1.280904 -1.463854 15 1 0 2.546301 1.522569 -1.641989 16 1 0 1.209881 0.465579 -2.131250 17 1 0 0.890329 2.159350 -1.719894 18 1 0 1.809758 1.546636 0.691313 19 1 0 0.035679 0.182046 1.527743 20 1 0 -2.746940 0.111945 0.396615 21 1 0 -2.057303 -1.251541 1.266792 22 1 0 -0.762385 1.510607 0.624125 23 8 0 -1.828398 2.461282 0.913704 24 6 0 -1.732481 3.446791 -0.033604 25 1 0 -2.554305 3.457003 -0.793985 26 1 0 -1.726321 4.483344 0.386865 27 1 0 -0.797922 3.379527 -0.639285 28 35 0 2.763607 -0.861712 0.230698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8519690 0.3791253 0.2845591 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 783.6039390598 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.003806 0.000979 0.002580 Ang= 0.54 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1772 536. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2040 518. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69505885 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017584 -0.000088899 0.000059286 2 6 -0.000012543 -0.000108110 -0.000033146 3 6 -0.000029114 0.000006583 0.000004256 4 1 0.000006963 0.000006945 0.000015576 5 1 0.000007736 0.000005951 0.000000827 6 1 0.000000174 0.000021096 0.000012484 7 1 -0.000015585 0.000004247 0.000004367 8 1 -0.000015166 -0.000010467 0.000070856 9 6 0.000166079 0.000794890 -0.000163642 10 1 -0.000039650 -0.000057760 -0.000104330 11 1 0.000280703 -0.000091256 0.000002979 12 6 -0.001470080 0.000473811 0.000136918 13 6 -0.000603552 -0.000947950 -0.000454162 14 6 0.002887335 -0.000695882 -0.001002458 15 1 0.000437486 -0.000062583 -0.000038388 16 1 0.000009848 0.000083023 0.000812071 17 1 -0.000281264 0.000458712 0.000171146 18 1 -0.000745404 0.000329026 -0.000150668 19 1 -0.000365036 -0.000099417 0.000184129 20 1 -0.000312834 -0.000248419 -0.000368198 21 1 0.000010403 -0.000133389 0.000045233 22 1 0.001273047 0.000579063 0.001679360 23 8 0.001590091 -0.000482330 0.000074510 24 6 -0.000473114 -0.000013942 0.000363492 25 1 0.000600940 -0.000170666 0.000204620 26 1 -0.000409875 -0.000230174 -0.000189821 27 1 -0.001913809 0.001566023 -0.000973918 28 35 -0.000601362 -0.000888124 -0.000363380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887335 RMS 0.000634482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800411 RMS 0.000443309 Search for a saddle point. Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04898 -0.00039 0.00051 0.00076 0.00212 Eigenvalues --- 0.00237 0.00270 0.00330 0.00479 0.00644 Eigenvalues --- 0.01185 0.01249 0.01745 0.02384 0.02691 Eigenvalues --- 0.03094 0.03238 0.03606 0.03892 0.03964 Eigenvalues --- 0.03991 0.04022 0.04071 0.04401 0.04470 Eigenvalues --- 0.04713 0.04720 0.05310 0.05859 0.06497 Eigenvalues --- 0.06738 0.07072 0.07250 0.07320 0.07499 Eigenvalues --- 0.07901 0.08123 0.08427 0.09895 0.10935 Eigenvalues --- 0.11465 0.11773 0.12485 0.12600 0.13170 Eigenvalues --- 0.13469 0.13579 0.14021 0.14625 0.16121 Eigenvalues --- 0.16591 0.19136 0.19935 0.22515 0.22868 Eigenvalues --- 0.26243 0.27262 0.27563 0.27763 0.28386 Eigenvalues --- 0.29385 0.30927 0.31115 0.32096 0.32231 Eigenvalues --- 0.32402 0.32848 0.33230 0.33305 0.33326 Eigenvalues --- 0.33437 0.33514 0.33700 0.33738 0.34475 Eigenvalues --- 0.35178 0.38542 0.42378 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71876 0.46623 0.38908 -0.11158 -0.10427 A35 D61 D63 A27 R26 1 -0.08791 -0.08098 -0.07767 -0.06329 0.05826 RFO step: Lambda0=7.970961278D-06 Lambda=-7.22794668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04033129 RMS(Int)= 0.02238373 Iteration 2 RMS(Cart)= 0.03404455 RMS(Int)= 0.00293146 Iteration 3 RMS(Cart)= 0.00153437 RMS(Int)= 0.00261170 Iteration 4 RMS(Cart)= 0.00001982 RMS(Int)= 0.00261169 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00261169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 0.00007 0.00000 -0.00013 -0.00013 2.89702 R2 2.89967 -0.00037 0.00000 -0.00091 -0.00091 2.89876 R3 2.07478 -0.00024 0.00000 -0.00019 -0.00019 2.07460 R4 2.08136 0.00009 0.00000 -0.00000 -0.00000 2.08136 R5 2.89616 0.00001 0.00000 0.00003 0.00003 2.89619 R6 2.07839 0.00002 0.00000 0.00004 0.00004 2.07842 R7 2.07853 0.00003 0.00000 0.00005 0.00005 2.07857 R8 2.07208 0.00001 0.00000 0.00004 0.00004 2.07212 R9 2.07372 -0.00000 0.00000 -0.00002 -0.00002 2.07370 R10 2.07349 0.00002 0.00000 0.00007 0.00007 2.07356 R11 2.08241 0.00004 0.00000 0.00055 0.00055 2.08297 R12 2.07882 -0.00021 0.00000 -0.00153 -0.00153 2.07729 R13 2.89208 -0.00046 0.00000 -0.00051 -0.00051 2.89157 R14 2.73689 0.00014 0.00000 0.00173 0.00340 2.74029 R15 2.07676 -0.00023 0.00000 -0.00072 -0.00072 2.07604 R16 2.34323 0.00136 0.00000 0.01415 0.01664 2.35987 R17 2.86596 -0.00161 0.00000 -0.01228 -0.01211 2.85385 R18 2.05509 0.00012 0.00000 -0.00045 -0.00045 2.05465 R19 4.44918 0.00069 0.00000 -0.01425 -0.01435 4.43483 R20 2.06457 -0.00033 0.00000 -0.00061 -0.00061 2.06397 R21 2.06313 0.00050 0.00000 0.00172 0.00121 2.06434 R22 2.07342 0.00033 0.00000 -0.00348 -0.00537 2.06805 R23 5.90205 0.00027 0.00000 -0.00942 -0.00849 5.89356 R24 4.43451 -0.00057 0.00000 -0.00157 -0.00451 4.43001 R25 2.75409 0.00053 0.00000 0.02739 0.03004 2.78413 R26 2.58956 0.00158 0.00000 0.00509 0.00500 2.59456 R27 2.11588 0.00012 0.00000 0.00028 0.00028 2.11617 R28 2.11385 -0.00009 0.00000 0.00076 0.00076 2.11462 R29 2.10836 0.00098 0.00000 0.00519 0.00277 2.11113 A1 1.98429 0.00012 0.00000 0.00202 0.00202 1.98631 A2 1.92579 0.00026 0.00000 0.00097 0.00097 1.92676 A3 1.90300 -0.00007 0.00000 0.00114 0.00113 1.90413 A4 1.88856 -0.00038 0.00000 -0.00879 -0.00879 1.87978 A5 1.90460 0.00005 0.00000 0.00269 0.00269 1.90729 A6 1.85294 0.00001 0.00000 0.00198 0.00198 1.85492 A7 1.97616 0.00000 0.00000 0.00029 0.00029 1.97645 A8 1.90686 -0.00001 0.00000 -0.00088 -0.00088 1.90597 A9 1.90903 0.00005 0.00000 0.00097 0.00097 1.91000 A10 1.90862 -0.00002 0.00000 -0.00073 -0.00073 1.90789 A11 1.90903 -0.00000 0.00000 0.00057 0.00057 1.90960 A12 1.84988 -0.00001 0.00000 -0.00026 -0.00026 1.84962 A13 1.94771 0.00001 0.00000 -0.00010 -0.00010 1.94761 A14 1.93910 0.00002 0.00000 0.00072 0.00072 1.93981 A15 1.93875 -0.00001 0.00000 -0.00050 -0.00050 1.93825 A16 1.87940 -0.00001 0.00000 0.00006 0.00006 1.87945 A17 1.88022 -0.00001 0.00000 -0.00027 -0.00027 1.87995 A18 1.87558 -0.00000 0.00000 0.00009 0.00009 1.87566 A19 1.91946 0.00001 0.00000 0.00351 0.00353 1.92298 A20 1.89679 0.00013 0.00000 -0.00387 -0.00389 1.89291 A21 1.96464 -0.00033 0.00000 -0.00870 -0.00871 1.95593 A22 1.85274 -0.00001 0.00000 0.00205 0.00204 1.85478 A23 1.91029 0.00013 0.00000 0.00590 0.00590 1.91620 A24 1.91655 0.00009 0.00000 0.00169 0.00164 1.91819 A25 2.05736 0.00010 0.00000 -0.00719 -0.00878 2.04858 A26 1.93490 0.00015 0.00000 -0.00188 -0.00174 1.93317 A27 1.87569 -0.00097 0.00000 -0.01953 -0.02095 1.85474 A28 1.92192 -0.00044 0.00000 0.00666 0.00765 1.92957 A29 1.90163 0.00105 0.00000 0.01276 0.01414 1.91577 A30 1.74531 0.00015 0.00000 0.01195 0.01250 1.75780 A31 2.13602 -0.00105 0.00000 -0.03346 -0.03494 2.10108 A32 1.98704 0.00113 0.00000 0.02346 0.02382 2.01086 A33 1.89706 0.00031 0.00000 0.02648 0.02849 1.92555 A34 1.98619 -0.00027 0.00000 -0.00176 -0.00138 1.98480 A35 1.74336 0.00034 0.00000 0.00321 0.00262 1.74598 A36 1.60913 -0.00030 0.00000 -0.00893 -0.00933 1.59979 A37 1.94097 -0.00032 0.00000 0.00285 0.00405 1.94502 A38 1.95073 -0.00015 0.00000 0.00071 0.00190 1.95263 A39 1.89830 0.00108 0.00000 -0.00611 -0.01364 1.88466 A40 1.89374 0.00018 0.00000 -0.00156 -0.00241 1.89132 A41 1.89175 -0.00051 0.00000 0.00162 0.00391 1.89566 A42 1.88673 -0.00031 0.00000 0.00256 0.00644 1.89317 A43 1.29197 0.00002 0.00000 -0.00215 -0.00319 1.28878 A44 2.35444 0.00030 0.00000 0.02541 0.00432 2.35876 A45 2.90864 0.00126 0.00000 0.04378 0.04557 2.95421 A46 1.85518 -0.00008 0.00000 0.02499 0.01629 1.87147 A47 2.00937 -0.00094 0.00000 -0.01168 -0.01082 1.99855 A48 1.98992 -0.00001 0.00000 0.00370 0.00814 1.99805 A49 1.97204 0.00114 0.00000 0.01452 0.00365 1.97569 A50 1.82436 0.00026 0.00000 0.00080 0.00069 1.82505 A51 1.82007 0.00041 0.00000 0.01380 0.01983 1.83990 A52 1.82897 -0.00089 0.00000 -0.02227 -0.02178 1.80718 A53 2.65508 -0.00180 0.00000 -0.12642 -0.13226 2.52281 A54 0.76809 -0.00033 0.00000 -0.00038 -0.00022 0.76787 D1 3.12640 0.00015 0.00000 0.01991 0.01991 -3.13688 D2 -1.02511 0.00011 0.00000 0.01853 0.01853 -1.00658 D3 0.99261 0.00011 0.00000 0.01827 0.01827 1.01087 D4 -1.03145 -0.00006 0.00000 0.01062 0.01062 -1.02083 D5 1.10023 -0.00010 0.00000 0.00924 0.00924 1.10947 D6 3.11794 -0.00010 0.00000 0.00898 0.00898 3.12692 D7 0.99716 0.00006 0.00000 0.01423 0.01423 1.01139 D8 3.12884 0.00002 0.00000 0.01285 0.01285 -3.14150 D9 -1.13663 0.00002 0.00000 0.01259 0.01259 -1.12404 D10 -1.04089 -0.00010 0.00000 -0.03383 -0.03383 -1.07472 D11 0.98036 -0.00004 0.00000 -0.03163 -0.03165 0.94871 D12 3.10727 -0.00005 0.00000 -0.03792 -0.03790 3.06936 D13 3.09641 -0.00024 0.00000 -0.02997 -0.02998 3.06644 D14 -1.16552 -0.00017 0.00000 -0.02778 -0.02780 -1.19331 D15 0.96139 -0.00019 0.00000 -0.03406 -0.03405 0.92734 D16 1.08746 -0.00007 0.00000 -0.02901 -0.02900 1.05846 D17 3.10871 -0.00001 0.00000 -0.02681 -0.02682 3.08189 D18 -1.04757 -0.00002 0.00000 -0.03309 -0.03308 -1.08064 D19 3.13540 -0.00004 0.00000 0.00043 0.00043 3.13583 D20 -1.05005 -0.00003 0.00000 0.00092 0.00092 -1.04913 D21 1.03685 -0.00002 0.00000 0.00118 0.00118 1.03803 D22 1.00470 -0.00001 0.00000 0.00189 0.00189 1.00660 D23 3.10244 0.00001 0.00000 0.00239 0.00239 3.10483 D24 -1.09384 0.00001 0.00000 0.00265 0.00265 -1.09120 D25 -1.01400 0.00002 0.00000 0.00229 0.00229 -1.01170 D26 1.08374 0.00004 0.00000 0.00279 0.00279 1.08653 D27 -3.11254 0.00004 0.00000 0.00305 0.00305 -3.10950 D28 -3.11186 -0.00055 0.00000 -0.00261 -0.00250 -3.11436 D29 0.93433 -0.00015 0.00000 -0.00394 -0.00399 0.93034 D30 -0.95663 0.00011 0.00000 -0.00712 -0.00719 -0.96382 D31 1.03114 -0.00043 0.00000 -0.00538 -0.00527 1.02587 D32 -1.20586 -0.00002 0.00000 -0.00672 -0.00675 -1.21261 D33 -3.09682 0.00023 0.00000 -0.00989 -0.00995 -3.10677 D34 -0.99619 -0.00055 0.00000 -0.01221 -0.01211 -1.00830 D35 3.05000 -0.00014 0.00000 -0.01355 -0.01359 3.03641 D36 1.15904 0.00011 0.00000 -0.01672 -0.01679 1.14224 D37 0.77148 -0.00002 0.00000 -0.00636 -0.00609 0.76539 D38 -3.00882 -0.00035 0.00000 -0.02432 -0.02492 -3.03374 D39 -1.24298 -0.00005 0.00000 -0.01098 -0.00983 -1.25281 D40 3.01461 -0.00015 0.00000 -0.00900 -0.00902 3.00559 D41 -0.76569 -0.00048 0.00000 -0.02696 -0.02785 -0.79355 D42 1.00015 -0.00018 0.00000 -0.01362 -0.01276 0.98738 D43 -1.37065 0.00034 0.00000 0.01466 0.01689 -1.35376 D44 1.13223 0.00001 0.00000 -0.00330 -0.00194 1.13029 D45 2.89807 0.00031 0.00000 0.01005 0.01315 2.91122 D46 0.95657 -0.00013 0.00000 0.08424 0.08318 1.03975 D47 -3.07890 0.00003 0.00000 0.07034 0.06718 -3.01172 D48 -1.06379 -0.00002 0.00000 0.08790 0.08709 -0.97670 D49 -3.09211 0.00006 0.00000 -0.01947 -0.02029 -3.11241 D50 -0.97268 -0.00004 0.00000 -0.01896 -0.01919 -0.99187 D51 1.10907 0.00019 0.00000 -0.01931 -0.01889 1.09019 D52 0.68791 -0.00007 0.00000 -0.00979 -0.01025 0.67766 D53 2.80734 -0.00017 0.00000 -0.00928 -0.00915 2.79819 D54 -1.39409 0.00006 0.00000 -0.00964 -0.00885 -1.40293 D55 -1.00256 0.00017 0.00000 -0.00091 -0.00074 -1.00329 D56 1.11687 0.00007 0.00000 -0.00041 0.00037 1.11724 D57 -3.08456 0.00030 0.00000 -0.00076 0.00067 -3.08389 D58 1.82275 -0.00116 0.00000 -0.02504 -0.02586 1.79689 D59 -0.43338 -0.00029 0.00000 -0.00108 -0.00077 -0.43415 D60 -2.43390 0.00000 0.00000 0.00219 0.00228 -2.43162 D61 -0.76738 -0.00007 0.00000 0.00169 0.00111 -0.76626 D62 1.37913 -0.00045 0.00000 0.00468 0.00581 1.38494 D63 -2.85595 -0.00112 0.00000 0.00714 0.01266 -2.84330 D64 -0.15073 -0.00003 0.00000 0.20665 0.20668 0.05595 D65 -2.26323 0.00001 0.00000 0.20585 0.20753 -2.05569 D66 1.97058 0.00024 0.00000 0.20543 0.20473 2.17531 D67 0.64073 -0.00018 0.00000 -0.00203 -0.00201 0.63872 D68 -0.75976 -0.00029 0.00000 -0.49798 -0.49753 -1.25729 D69 -2.57893 -0.00031 0.00000 -0.22048 -0.22307 -2.80200 D70 1.90951 0.00039 0.00000 0.03577 0.02958 1.93909 D71 -2.26502 -0.00002 0.00000 0.03055 0.02844 -2.23658 D72 -0.17911 -0.00034 0.00000 0.01478 0.00839 -0.17072 D73 0.61924 -0.00032 0.00000 0.20356 0.19938 0.81862 D74 -1.57520 -0.00014 0.00000 0.19943 0.19645 -1.37875 D75 2.79563 -0.00025 0.00000 0.20154 0.19660 2.99223 Item Value Threshold Converged? Maximum Force 0.001800 0.000015 NO RMS Force 0.000443 0.000010 NO Maximum Displacement 0.333589 0.000060 NO RMS Displacement 0.067242 0.000040 NO Predicted change in Energy=-6.107339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067893 0.073422 0.038535 2 6 0 0.001546 -0.041792 1.565660 3 6 0 1.434995 -0.037580 2.107935 4 1 0 1.452886 -0.115209 3.201556 5 1 0 2.013258 -0.878460 1.704553 6 1 0 1.958816 0.885719 1.830173 7 1 0 -0.560600 0.788813 2.017068 8 1 0 -0.508097 -0.962107 1.886808 9 6 0 -1.497412 0.077050 -0.517778 10 1 0 -2.005082 -0.868875 -0.267841 11 1 0 -2.064517 0.873186 -0.014867 12 6 0 -1.524407 0.295114 -2.032072 13 6 0 -2.823247 0.353709 -2.674231 14 6 0 -3.947930 1.146485 -2.051919 15 1 0 -4.865225 1.066884 -2.639409 16 1 0 -4.162417 0.817447 -1.032572 17 1 0 -3.643481 2.197173 -2.020266 18 1 0 -2.801219 0.404148 -3.760108 19 1 0 -0.874548 -0.429490 -2.541523 20 1 0 0.423767 0.995388 -0.298330 21 1 0 0.495422 -0.759105 -0.411660 22 1 0 -0.900309 1.355813 -2.243961 23 8 0 0.047199 2.476446 -2.374407 24 6 0 -0.694367 3.615314 -2.569697 25 1 0 -0.671413 4.337061 -1.713795 26 1 0 -0.386764 4.222286 -3.458033 27 1 0 -1.776525 3.409333 -2.755587 28 35 0 -3.804404 -1.777551 -2.725006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533038 0.000000 3 C 2.559963 1.532598 0.000000 4 H 3.514690 2.188134 1.096518 0.000000 5 H 2.830704 2.183184 1.097354 1.771323 0.000000 6 H 2.824419 2.182005 1.097279 1.771585 1.769483 7 H 2.160819 1.099855 2.161846 2.504873 3.082565 8 H 2.163842 1.099932 2.163158 2.508236 2.529317 9 C 1.533956 2.569380 3.937832 4.751280 4.263398 10 H 2.175889 2.841188 4.262569 4.956034 4.476326 11 H 2.151507 2.757511 4.193133 4.867692 4.759508 12 C 2.541259 3.922463 5.099844 6.035189 5.277757 13 C 3.876807 5.110044 6.415204 7.282174 6.639561 14 C 4.536094 5.486095 6.905236 7.639351 7.331252 15 H 5.583256 6.526655 7.965544 8.685202 8.364682 16 H 4.297205 4.982739 6.474942 7.094315 6.964691 17 H 4.640454 5.581940 6.915713 7.654246 7.438581 18 H 4.691497 6.034747 7.250832 8.175079 7.395053 19 H 2.749602 4.217440 5.206250 6.204730 5.154625 20 H 1.097830 2.174505 2.807083 3.813360 3.170068 21 H 1.101408 2.160613 2.784198 3.792976 2.606996 22 H 2.747223 4.156905 5.131685 6.111881 5.391810 23 O 3.407354 4.676295 5.323317 6.307456 5.635486 24 C 4.443011 5.564162 6.305399 7.199643 6.767159 25 H 4.649035 5.511992 6.179002 6.963910 6.789273 26 H 5.435140 6.600806 7.241910 8.157714 7.643952 27 H 4.674917 5.809042 6.771183 7.638000 7.255375 28 Br 5.002476 5.992322 7.337310 8.094850 7.367126 6 7 8 9 10 6 H 0.000000 7 H 2.528196 0.000000 8 H 3.082746 1.756543 0.000000 9 C 4.255858 2.794578 2.800112 0.000000 10 H 4.815885 3.171005 2.625295 1.102258 0.000000 11 H 4.426233 2.529357 3.067101 1.099254 1.761336 12 C 5.234367 4.191444 4.239235 1.530153 2.167586 13 C 6.590964 5.226584 5.281512 2.546501 2.820428 14 C 7.073067 5.306467 5.638456 3.082583 3.319528 15 H 8.159505 6.347433 6.602122 4.101616 4.189500 16 H 6.757918 4.719556 5.004363 2.813442 2.842989 17 H 6.923259 5.271404 5.922576 3.370163 3.893069 18 H 7.358063 6.208391 6.246017 3.509931 3.801362 19 H 5.373029 4.729014 4.475274 2.177173 2.576974 20 H 2.626581 2.524425 3.078146 2.140661 3.061979 21 H 3.142098 3.067565 2.516191 2.163748 2.507041 22 H 4.999415 4.311991 4.752877 2.229680 3.174084 23 O 4.884996 4.743689 5.503631 3.404408 4.454285 24 C 5.817982 5.389380 6.391237 4.168280 5.208115 25 H 5.602640 5.149922 6.408760 4.501158 5.565180 26 H 6.678289 6.464959 7.447145 5.202078 6.222234 27 H 6.430442 5.578874 6.501556 4.023655 4.954208 28 Br 7.813921 6.292515 5.727077 3.692372 3.178192 11 12 13 14 15 11 H 0.000000 12 C 2.166796 0.000000 13 C 2.813849 1.450098 0.000000 14 C 2.787744 2.568791 1.510191 0.000000 15 H 3.843138 3.482176 2.163217 1.092205 0.000000 16 H 2.332384 2.868960 2.168750 1.092402 1.771464 17 H 2.875360 2.847533 2.121041 1.094365 1.775824 18 H 3.845720 2.151336 1.087271 2.187217 2.440349 19 H 3.081717 1.098593 2.104386 3.488422 4.263123 20 H 2.507358 2.700302 4.074280 4.712710 5.784393 21 H 3.061880 2.795858 4.167870 5.105399 6.085527 22 H 2.560698 1.248791 2.210664 3.060832 3.995050 23 O 3.549257 2.710231 3.582648 4.223014 5.117519 24 C 3.990456 3.464352 3.896296 4.116902 4.888294 25 H 4.101894 4.143216 4.628166 4.585811 5.398044 26 H 5.087900 4.330159 4.638608 4.911172 5.539253 27 H 3.745201 3.207086 3.230957 3.214129 3.878225 28 Br 4.171146 3.158240 2.346810 3.003936 3.037018 16 17 18 19 20 16 H 0.000000 17 H 1.774395 0.000000 18 H 3.076220 2.636550 0.000000 19 H 3.826470 3.852020 2.427337 0.000000 20 H 4.647995 4.577320 4.768020 2.957670 0.000000 21 H 4.956462 5.334577 4.840776 2.553777 1.759609 22 H 3.521173 2.878007 2.611098 1.810114 2.380875 23 O 4.719499 3.718135 3.785244 3.053196 2.577874 24 C 4.713617 3.318173 4.020882 4.048913 3.643260 25 H 5.003885 3.675083 4.918463 4.842149 3.790744 26 H 5.633059 4.095664 4.527585 4.766230 4.588415 27 H 3.921624 2.344260 3.330195 3.949170 4.087362 28 Br 3.118737 4.039923 2.614885 3.230323 5.608509 21 22 23 24 25 21 H 0.000000 22 H 3.127022 0.000000 23 O 3.810784 1.473297 0.000000 24 C 5.020783 2.292130 1.372981 0.000000 25 H 5.387761 3.036661 2.101119 1.119828 0.000000 26 H 5.905328 3.155054 2.100125 1.119006 1.771034 27 H 5.294489 2.290515 2.083638 1.117162 1.779686 28 Br 4.987715 4.299202 5.749283 6.227314 6.944542 26 27 28 26 H 0.000000 27 H 1.756633 0.000000 28 Br 6.943748 5.569290 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 -2.211858 -0.856780 0.279307 2 6 0 -3.071867 -1.804758 -0.564452 3 6 0 -4.437770 -2.102649 0.063582 4 1 0 -5.031890 -2.777506 -0.564064 5 1 0 -4.326344 -2.574628 1.047962 6 1 0 -5.016583 -1.181056 0.203807 7 1 0 -3.218170 -1.368098 -1.563253 8 1 0 -2.528870 -2.748080 -0.723040 9 6 0 -0.843972 -0.544544 -0.340710 10 1 0 -0.253133 -1.469362 -0.443625 11 1 0 -1.002421 -0.165237 -1.360209 12 6 0 -0.061069 0.481646 0.481095 13 6 0 1.237308 0.887527 -0.021163 14 6 0 1.426576 1.196886 -1.487162 15 1 0 2.463558 1.457938 -1.709490 16 1 0 1.140150 0.354680 -2.121189 17 1 0 0.790010 2.051254 -1.737111 18 1 0 1.807720 1.535539 0.639799 19 1 0 0.012942 0.165415 1.530584 20 1 0 -2.733386 0.096669 0.434786 21 1 0 -2.066377 -1.295711 1.278944 22 1 0 -0.802349 1.480561 0.591327 23 8 0 -1.851070 2.484038 0.843959 24 6 0 -1.619199 3.537290 -0.005730 25 1 0 -2.383778 3.658379 -0.814910 26 1 0 -1.578880 4.537053 0.495293 27 1 0 -0.636750 3.469159 -0.533178 28 35 0 2.790406 -0.853342 0.233351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8470212 0.3753567 0.2815623 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 781.9863845617 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003454 -0.001521 0.003844 Ang= 0.62 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= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2159 1889. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2159 1889. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69506636 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106421 -0.000257165 -0.000081194 2 6 0.000026526 0.000041588 0.000002129 3 6 0.000000743 -0.000020557 0.000011828 4 1 -0.000003757 -0.000025042 -0.000002621 5 1 -0.000004719 -0.000010687 -0.000004807 6 1 -0.000003832 -0.000020085 -0.000001912 7 1 0.000016582 -0.000000775 -0.000004588 8 1 -0.000003339 -0.000000012 -0.000024780 9 6 0.000745357 -0.000551686 0.000431689 10 1 -0.000034581 0.000128181 0.000031361 11 1 0.000049930 0.000079231 -0.000049665 12 6 0.001953060 0.001260144 -0.000542081 13 6 -0.000143573 0.000148728 -0.000216170 14 6 -0.001001860 -0.001043521 -0.001045253 15 1 0.000071256 0.000315120 -0.000258453 16 1 0.000216625 0.000534931 0.000305052 17 1 -0.000803983 0.002532616 0.001075870 18 1 0.001033234 0.000175271 0.000124670 19 1 -0.000148164 -0.000067699 -0.000243465 20 1 0.000195383 0.000281028 0.000491129 21 1 -0.000017235 -0.000000298 0.000012124 22 1 -0.001965955 -0.000978343 -0.000717859 23 8 -0.000140778 -0.000549788 -0.000238713 24 6 0.000321606 -0.002412859 0.000102203 25 1 -0.001378192 -0.000052772 -0.000519689 26 1 0.001507393 -0.000402650 -0.000003401 27 1 -0.001446516 0.001280190 0.000995365 28 35 0.000852369 -0.000383092 0.000371232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532616 RMS 0.000711321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606632 RMS 0.000668393 Search for a saddle point. Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04899 -0.00069 0.00052 0.00076 0.00213 Eigenvalues --- 0.00238 0.00269 0.00334 0.00474 0.00650 Eigenvalues --- 0.01206 0.01240 0.01741 0.02388 0.02683 Eigenvalues --- 0.03086 0.03242 0.03610 0.03912 0.03967 Eigenvalues --- 0.03991 0.04026 0.04071 0.04399 0.04499 Eigenvalues --- 0.04713 0.04720 0.05351 0.05868 0.06511 Eigenvalues --- 0.06747 0.07077 0.07304 0.07362 0.07500 Eigenvalues --- 0.08047 0.08144 0.08623 0.09900 0.10941 Eigenvalues --- 0.11468 0.11795 0.12485 0.12649 0.13152 Eigenvalues --- 0.13468 0.13582 0.13995 0.14560 0.16121 Eigenvalues --- 0.16590 0.19165 0.19937 0.22562 0.22945 Eigenvalues --- 0.26244 0.27265 0.27563 0.27763 0.28386 Eigenvalues --- 0.29385 0.30928 0.31129 0.32095 0.32231 Eigenvalues --- 0.32402 0.32849 0.33230 0.33305 0.33326 Eigenvalues --- 0.33438 0.33514 0.33700 0.33735 0.34475 Eigenvalues --- 0.35178 0.38563 0.42253 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71864 -0.46641 -0.38934 0.11289 0.10443 A35 D61 D63 A27 R26 1 0.08861 0.08138 0.07758 0.06172 -0.05899 RFO step: Lambda0=4.045662218D-06 Lambda=-1.14224930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07290224 RMS(Int)= 0.02175634 Iteration 2 RMS(Cart)= 0.03387529 RMS(Int)= 0.00292673 Iteration 3 RMS(Cart)= 0.00146747 RMS(Int)= 0.00265192 Iteration 4 RMS(Cart)= 0.00001008 RMS(Int)= 0.00265191 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00265191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89702 -0.00005 0.00000 0.00031 0.00031 2.89733 R2 2.89876 0.00046 0.00000 0.00022 0.00022 2.89898 R3 2.07460 0.00017 0.00000 0.00037 0.00037 2.07497 R4 2.08136 -0.00001 0.00000 -0.00017 -0.00017 2.08119 R5 2.89619 0.00000 0.00000 0.00006 0.00006 2.89625 R6 2.07842 -0.00002 0.00000 -0.00015 -0.00015 2.07827 R7 2.07857 -0.00001 0.00000 -0.00006 -0.00006 2.07852 R8 2.07212 -0.00001 0.00000 -0.00007 -0.00007 2.07205 R9 2.07370 0.00001 0.00000 0.00007 0.00007 2.07377 R10 2.07356 -0.00002 0.00000 -0.00005 -0.00005 2.07351 R11 2.08297 -0.00009 0.00000 -0.00087 -0.00087 2.08210 R12 2.07729 0.00001 0.00000 0.00139 0.00139 2.07868 R13 2.89157 0.00084 0.00000 0.00039 0.00039 2.89196 R14 2.74029 0.00004 0.00000 -0.00154 -0.00156 2.73873 R15 2.07604 0.00007 0.00000 -0.00051 -0.00051 2.07553 R16 2.35987 -0.00361 0.00000 -0.03835 -0.03475 2.32512 R17 2.85385 0.00175 0.00000 0.01049 0.01151 2.86536 R18 2.05465 -0.00010 0.00000 0.00029 0.00029 2.05493 R19 4.43483 -0.00031 0.00000 0.02313 0.02358 4.45841 R20 2.06397 0.00006 0.00000 0.00021 0.00021 2.06418 R21 2.06434 0.00022 0.00000 -0.00103 -0.00088 2.06346 R22 2.06805 0.00171 0.00000 0.00445 0.00189 2.06994 R23 5.89356 0.00048 0.00000 0.01488 0.01481 5.90837 R24 4.43001 -0.00046 0.00000 0.03734 0.03331 4.46331 R25 2.78413 -0.00185 0.00000 -0.01532 -0.01192 2.77221 R26 2.59456 -0.00065 0.00000 -0.00616 -0.00440 2.59016 R27 2.11617 -0.00046 0.00000 0.00083 0.00083 2.11700 R28 2.11462 0.00020 0.00000 -0.00037 -0.00037 2.11425 R29 2.11113 0.00060 0.00000 0.00090 -0.00090 2.11023 A1 1.98631 -0.00003 0.00000 -0.00054 -0.00054 1.98576 A2 1.92676 -0.00030 0.00000 -0.00428 -0.00427 1.92248 A3 1.90413 -0.00003 0.00000 -0.00198 -0.00198 1.90215 A4 1.87978 0.00035 0.00000 0.00503 0.00503 1.88480 A5 1.90729 -0.00006 0.00000 -0.00098 -0.00099 1.90630 A6 1.85492 0.00008 0.00000 0.00308 0.00308 1.85800 A7 1.97645 -0.00003 0.00000 -0.00123 -0.00123 1.97522 A8 1.90597 0.00002 0.00000 0.00098 0.00098 1.90695 A9 1.91000 -0.00001 0.00000 -0.00054 -0.00054 1.90947 A10 1.90789 0.00004 0.00000 0.00097 0.00097 1.90886 A11 1.90960 -0.00001 0.00000 -0.00048 -0.00049 1.90911 A12 1.84962 0.00000 0.00000 0.00041 0.00041 1.85003 A13 1.94761 0.00001 0.00000 0.00025 0.00025 1.94786 A14 1.93981 -0.00002 0.00000 -0.00061 -0.00061 1.93920 A15 1.93825 0.00001 0.00000 0.00039 0.00039 1.93864 A16 1.87945 -0.00000 0.00000 -0.00012 -0.00012 1.87933 A17 1.87995 0.00001 0.00000 0.00028 0.00028 1.88023 A18 1.87566 -0.00000 0.00000 -0.00020 -0.00020 1.87547 A19 1.92298 -0.00025 0.00000 -0.00052 -0.00051 1.92247 A20 1.89291 -0.00017 0.00000 0.00200 0.00200 1.89490 A21 1.95593 0.00072 0.00000 0.00590 0.00590 1.96184 A22 1.85478 0.00011 0.00000 -0.00016 -0.00017 1.85461 A23 1.91620 -0.00033 0.00000 -0.00529 -0.00530 1.91090 A24 1.91819 -0.00011 0.00000 -0.00218 -0.00219 1.91599 A25 2.04858 0.00128 0.00000 0.01343 0.01558 2.06416 A26 1.93317 -0.00060 0.00000 0.00304 0.00202 1.93519 A27 1.85474 0.00018 0.00000 0.01954 0.02417 1.87891 A28 1.92957 -0.00035 0.00000 -0.00810 -0.00798 1.92160 A29 1.91577 -0.00104 0.00000 -0.03068 -0.03662 1.87915 A30 1.75780 0.00040 0.00000 0.00097 0.00022 1.75803 A31 2.10108 0.00167 0.00000 0.02858 0.03012 2.13120 A32 2.01086 -0.00121 0.00000 -0.02478 -0.02834 1.98252 A33 1.92555 -0.00155 0.00000 -0.03138 -0.02813 1.89741 A34 1.98480 -0.00016 0.00000 0.00598 0.00715 1.99195 A35 1.74598 0.00021 0.00000 -0.00172 -0.00388 1.74211 A36 1.59979 0.00079 0.00000 0.01799 0.01791 1.61770 A37 1.94502 -0.00006 0.00000 -0.01047 -0.01270 1.93232 A38 1.95263 -0.00052 0.00000 0.00226 0.00592 1.95855 A39 1.88466 0.00080 0.00000 0.01758 0.01353 1.89819 A40 1.89132 0.00044 0.00000 0.00473 0.00472 1.89604 A41 1.89566 -0.00032 0.00000 0.00049 0.00518 1.90083 A42 1.89317 -0.00036 0.00000 -0.01492 -0.01681 1.87636 A43 1.28878 0.00042 0.00000 0.00445 0.00266 1.29144 A44 2.35876 -0.00288 0.00000 -0.16235 -0.17347 2.18529 A45 2.95421 -0.00129 0.00000 -0.02484 -0.01746 2.93675 A46 1.87147 -0.00051 0.00000 -0.05365 -0.05759 1.81389 A47 1.99855 0.00089 0.00000 0.01902 0.01927 2.01783 A48 1.99805 -0.00189 0.00000 -0.00651 -0.00307 1.99498 A49 1.97569 0.00162 0.00000 -0.01785 -0.02582 1.94987 A50 1.82505 0.00018 0.00000 -0.00045 -0.00045 1.82461 A51 1.83990 -0.00191 0.00000 -0.02661 -0.02428 1.81562 A52 1.80718 0.00100 0.00000 0.03319 0.03576 1.84295 A53 2.52281 -0.00067 0.00000 -0.02674 -0.04249 2.48032 A54 0.76787 0.00016 0.00000 0.00013 0.00146 0.76933 D1 -3.13688 -0.00017 0.00000 -0.00558 -0.00557 3.14073 D2 -1.00658 -0.00013 0.00000 -0.00446 -0.00446 -1.01104 D3 1.01087 -0.00012 0.00000 -0.00371 -0.00371 1.00716 D4 -1.02083 0.00004 0.00000 -0.00259 -0.00260 -1.02343 D5 1.10947 0.00008 0.00000 -0.00148 -0.00148 1.10799 D6 3.12692 0.00009 0.00000 -0.00073 -0.00073 3.12619 D7 1.01139 -0.00005 0.00000 -0.00247 -0.00247 1.00892 D8 -3.14150 -0.00001 0.00000 -0.00135 -0.00135 3.14034 D9 -1.12404 -0.00000 0.00000 -0.00061 -0.00061 -1.12465 D10 -1.07472 0.00011 0.00000 0.02121 0.02121 -1.05350 D11 0.94871 0.00001 0.00000 0.02187 0.02187 0.97058 D12 3.06936 0.00021 0.00000 0.02428 0.02428 3.09364 D13 3.06644 0.00025 0.00000 0.02337 0.02337 3.08981 D14 -1.19331 0.00015 0.00000 0.02403 0.02402 -1.16929 D15 0.92734 0.00035 0.00000 0.02643 0.02644 0.95377 D16 1.05846 0.00001 0.00000 0.01755 0.01755 1.07601 D17 3.08189 -0.00009 0.00000 0.01821 0.01821 3.10010 D18 -1.08064 0.00011 0.00000 0.02062 0.02062 -1.06003 D19 3.13583 0.00004 0.00000 0.00332 0.00332 3.13915 D20 -1.04913 0.00003 0.00000 0.00293 0.00293 -1.04620 D21 1.03803 0.00002 0.00000 0.00253 0.00253 1.04057 D22 1.00660 0.00001 0.00000 0.00220 0.00220 1.00880 D23 3.10483 -0.00000 0.00000 0.00181 0.00181 3.10663 D24 -1.09120 -0.00001 0.00000 0.00141 0.00141 -1.08979 D25 -1.01170 -0.00001 0.00000 0.00143 0.00143 -1.01027 D26 1.08653 -0.00002 0.00000 0.00104 0.00104 1.08756 D27 -3.10950 -0.00003 0.00000 0.00064 0.00064 -3.10885 D28 -3.11436 -0.00001 0.00000 0.00878 0.01003 -3.10433 D29 0.93034 -0.00007 0.00000 0.00553 0.00553 0.93587 D30 -0.96382 -0.00036 0.00000 -0.00663 -0.00788 -0.97170 D31 1.02587 0.00005 0.00000 0.00915 0.01041 1.03628 D32 -1.21261 -0.00001 0.00000 0.00591 0.00591 -1.20669 D33 -3.10677 -0.00030 0.00000 -0.00626 -0.00750 -3.11427 D34 -1.00830 0.00017 0.00000 0.01371 0.01496 -0.99334 D35 3.03641 0.00011 0.00000 0.01047 0.01046 3.04687 D36 1.14224 -0.00018 0.00000 -0.00170 -0.00295 1.13929 D37 0.76539 0.00023 0.00000 -0.01360 -0.01390 0.75149 D38 -3.03374 0.00058 0.00000 0.00271 0.00127 -3.03247 D39 -1.25281 0.00007 0.00000 -0.00508 -0.00552 -1.25833 D40 3.00559 0.00017 0.00000 -0.00507 -0.00478 3.00081 D41 -0.79355 0.00051 0.00000 0.01124 0.01039 -0.78315 D42 0.98738 0.00001 0.00000 0.00345 0.00360 0.99098 D43 -1.35376 -0.00009 0.00000 -0.02446 -0.02725 -1.38101 D44 1.13029 0.00025 0.00000 -0.00815 -0.01208 1.11821 D45 2.91122 -0.00025 0.00000 -0.01594 -0.01887 2.89234 D46 1.03975 -0.00091 0.00000 0.07539 0.07461 1.11436 D47 -3.01172 0.00013 0.00000 0.08553 0.08621 -2.92551 D48 -0.97670 -0.00047 0.00000 0.06483 0.06363 -0.91307 D49 -3.11241 0.00033 0.00000 0.01952 0.01530 -3.09710 D50 -0.99187 0.00049 0.00000 0.01975 0.01648 -0.97539 D51 1.09019 0.00025 0.00000 0.01401 0.00804 1.09822 D52 0.67766 0.00037 0.00000 0.01434 0.01234 0.69000 D53 2.79819 0.00053 0.00000 0.01457 0.01352 2.81171 D54 -1.40293 0.00029 0.00000 0.00883 0.00507 -1.39786 D55 -1.00329 -0.00057 0.00000 -0.00628 -0.00751 -1.01080 D56 1.11724 -0.00041 0.00000 -0.00605 -0.00633 1.11091 D57 -3.08389 -0.00065 0.00000 -0.01179 -0.01478 -3.09867 D58 1.79689 0.00137 0.00000 0.01996 0.02350 1.82039 D59 -0.43415 0.00006 0.00000 0.00325 0.00459 -0.42957 D60 -2.43162 0.00004 0.00000 -0.00639 -0.00601 -2.43763 D61 -0.76626 0.00049 0.00000 0.00120 0.00039 -0.76587 D62 1.38494 0.00038 0.00000 -0.00725 -0.00847 1.37648 D63 -2.84330 0.00004 0.00000 -0.01227 -0.00899 -2.85228 D64 0.05595 0.00044 0.00000 0.14155 0.13319 0.18914 D65 -2.05569 0.00022 0.00000 0.14355 0.13746 -1.91823 D66 2.17531 0.00007 0.00000 0.14592 0.13833 2.31364 D67 0.63872 0.00016 0.00000 -0.00284 -0.00413 0.63459 D68 -1.25729 0.00059 0.00000 -0.45444 -0.45343 -1.71072 D69 -2.80200 -0.00103 0.00000 -0.23874 -0.24160 -3.04360 D70 1.93909 -0.00045 0.00000 -0.00014 -0.00249 1.93660 D71 -2.23658 -0.00100 0.00000 0.00927 0.01002 -2.22656 D72 -0.17072 0.00015 0.00000 0.03497 0.03552 -0.13520 D73 0.81862 0.00036 0.00000 0.24646 0.24329 1.06191 D74 -1.37875 -0.00043 0.00000 0.25335 0.25218 -1.12657 D75 2.99223 -0.00034 0.00000 0.25069 0.24835 -3.04260 Item Value Threshold Converged? Maximum Force 0.003607 0.000015 NO RMS Force 0.000668 0.000010 NO Maximum Displacement 0.475942 0.000060 NO RMS Displacement 0.099566 0.000040 NO Predicted change in Energy=-8.685548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046805 0.087385 0.082934 2 6 0 0.017224 -0.109837 1.602048 3 6 0 1.448702 -0.116080 2.149574 4 1 0 1.464421 -0.256126 3.236963 5 1 0 2.039922 -0.924423 1.700895 6 1 0 1.960446 0.828649 1.926920 7 1 0 -0.558698 0.686402 2.095830 8 1 0 -0.479950 -1.053873 1.869254 9 6 0 -1.473765 0.094668 -0.480189 10 1 0 -1.971314 -0.864721 -0.265757 11 1 0 -2.054054 0.866945 0.045956 12 6 0 -1.504857 0.360289 -1.986998 13 6 0 -2.794529 0.441414 -2.643170 14 6 0 -3.962476 1.193003 -2.034787 15 1 0 -4.852272 1.096616 -2.660990 16 1 0 -4.202855 0.839175 -1.030123 17 1 0 -3.696841 2.252756 -1.956144 18 1 0 -2.727734 0.524346 -3.725366 19 1 0 -0.852755 -0.343172 -2.521998 20 1 0 0.432721 1.034965 -0.196015 21 1 0 0.532194 -0.711276 -0.406765 22 1 0 -0.914614 1.420369 -2.191269 23 8 0 0.027658 2.536250 -2.329101 24 6 0 -0.760334 3.586928 -2.721313 25 1 0 -0.889659 4.403783 -1.965653 26 1 0 -0.403693 4.110968 -3.643229 27 1 0 -1.803749 3.259252 -2.946935 28 35 0 -3.724302 -1.724036 -2.755349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533201 0.000000 3 C 2.559089 1.532629 0.000000 4 H 3.514215 2.188316 1.096484 0.000000 5 H 2.827717 2.182803 1.097393 1.771251 0.000000 6 H 2.824680 2.182294 1.097255 1.771719 1.769368 7 H 2.161621 1.099774 2.162526 2.506702 3.082784 8 H 2.163568 1.099903 2.162807 2.507510 2.528806 9 C 1.534072 2.569160 3.937115 4.751128 4.259304 10 H 2.175276 2.830694 4.253327 4.944058 4.467807 11 H 2.153632 2.768703 4.202481 4.880931 4.765340 12 C 2.546568 3.926703 5.105062 6.040393 5.274134 13 C 3.886768 5.121690 6.425434 7.293914 6.641410 14 C 4.586896 5.546348 6.964440 7.703411 7.380217 15 H 5.624961 6.583390 8.019628 8.747364 8.403153 16 H 4.367704 5.063400 6.554623 7.178142 7.038537 17 H 4.708443 5.660111 6.996064 7.739605 7.508585 18 H 4.677762 6.026468 7.236551 8.164394 7.367074 19 H 2.760544 4.221263 5.212663 6.208262 5.151529 20 H 1.098028 2.171691 2.803375 3.810074 3.165528 21 H 1.101319 2.159226 2.780128 3.788531 2.600174 22 H 2.775236 4.195129 5.175795 6.159233 5.419988 23 O 3.438080 4.738757 5.395623 6.390831 5.680346 24 C 4.540894 5.741264 6.505201 7.430993 6.910111 25 H 4.851639 5.824405 6.544631 7.370459 7.100408 26 H 5.495533 6.745761 7.406475 8.360527 7.738609 27 H 4.725220 5.946423 6.924284 7.828117 7.340250 28 Br 4.986089 5.965867 7.307787 8.061353 7.329650 6 7 8 9 10 6 H 0.000000 7 H 2.528804 0.000000 8 H 3.082653 1.756729 0.000000 9 C 4.257547 2.797028 2.797623 0.000000 10 H 4.809789 3.158885 2.611171 1.101800 0.000000 11 H 4.433475 2.543751 3.080871 1.099988 1.761442 12 C 5.248470 4.203695 4.233316 1.530358 2.163539 13 C 6.606472 5.245672 5.287261 2.557956 2.834743 14 C 7.135047 5.376276 5.693679 3.133177 3.365773 15 H 8.217899 6.421090 6.653189 4.144165 4.228937 16 H 6.835971 4.803624 5.084293 2.881779 2.909861 17 H 7.007936 5.359095 5.992984 3.431888 3.943795 18 H 7.349828 6.214282 6.232422 3.505458 3.804021 19 H 5.392600 4.740340 4.463986 2.178610 2.571733 20 H 2.623617 2.521301 3.075964 2.144668 3.064808 21 H 3.139644 3.067007 2.514373 2.163055 2.512166 22 H 5.057231 4.364012 4.774794 2.235604 3.169518 23 O 4.976474 4.831745 5.547327 3.410875 4.451952 24 C 6.051183 5.626595 6.533678 4.210403 5.226222 25 H 6.004733 5.515804 6.682843 4.595243 5.640634 26 H 6.883991 6.684944 7.554394 5.223078 6.214679 27 H 6.620534 5.796480 6.599331 4.025956 4.921783 28 Br 7.794627 6.274169 5.688751 3.680890 3.163773 11 12 13 14 15 11 H 0.000000 12 C 2.165922 0.000000 13 C 2.821485 1.449275 0.000000 14 C 2.842161 2.595302 1.516284 0.000000 15 H 3.900043 3.493084 2.159609 1.092318 0.000000 16 H 2.403344 2.902436 2.177961 1.091936 1.774189 17 H 2.937282 2.896063 2.137084 1.095364 1.780025 18 H 3.846308 2.131728 1.087423 2.197669 2.444187 19 H 3.082513 1.098325 2.097795 3.502510 4.253051 20 H 2.504162 2.723419 4.093411 4.766950 5.831900 21 H 3.063399 2.791946 4.171005 5.145755 6.110849 22 H 2.570948 1.230400 2.167175 3.060334 3.978769 23 O 3.572253 2.683364 3.528699 4.220439 5.098668 24 C 4.090206 3.391863 3.746774 4.056588 4.790537 25 H 4.232210 4.090082 4.448362 4.444782 5.207989 26 H 5.182418 4.245381 4.492421 4.875094 5.462689 27 H 3.839684 3.068356 3.002354 3.124340 3.748633 28 Br 4.165359 3.140176 2.359287 3.014142 3.039292 16 17 18 19 20 16 H 0.000000 17 H 1.764022 0.000000 18 H 3.088597 2.656448 0.000000 19 H 3.853155 3.892025 2.390863 0.000000 20 H 4.714088 4.651274 4.765031 2.993644 0.000000 21 H 5.021270 5.391734 4.813211 2.554955 1.761724 22 H 3.535332 2.913578 2.538447 1.795351 2.438213 23 O 4.739688 3.753846 3.686394 3.017185 2.639694 24 C 4.718179 3.314901 3.776002 3.936236 3.783255 25 H 4.955694 3.536563 4.639519 4.779588 4.028553 26 H 5.653900 4.140535 4.274549 4.614995 4.695174 27 H 3.909814 2.361884 2.989886 3.749990 4.185309 28 Br 3.126574 4.056397 2.643729 3.194842 5.607416 21 22 23 24 25 21 H 0.000000 22 H 3.133946 0.000000 23 O 3.807408 1.466992 0.000000 24 C 5.049982 2.235783 1.370652 0.000000 25 H 5.533139 2.992037 2.112166 1.120267 0.000000 26 H 5.882569 3.099766 2.095885 1.118813 1.770922 27 H 5.260626 2.177862 2.063615 1.116688 1.763072 28 Br 4.965811 4.254387 5.692883 6.082154 6.797719 26 27 28 26 H 0.000000 27 H 1.780563 0.000000 28 Br 6.772152 5.344005 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 -2.272811 -0.774741 0.258190 2 6 0 -3.148305 -1.739209 -0.550523 3 6 0 -4.523231 -1.980389 0.082221 4 1 0 -5.128099 -2.670900 -0.517449 5 1 0 -4.425848 -2.409565 1.087505 6 1 0 -5.083678 -1.041921 0.177851 7 1 0 -3.279474 -1.343487 -1.568217 8 1 0 -2.625041 -2.699998 -0.663952 9 6 0 -0.892382 -0.524307 -0.362354 10 1 0 -0.332678 -1.470388 -0.437355 11 1 0 -1.031403 -0.166130 -1.393061 12 6 0 -0.071161 0.493001 0.433055 13 6 0 1.238288 0.860133 -0.067898 14 6 0 1.490781 1.136041 -1.537333 15 1 0 2.547014 1.351165 -1.714117 16 1 0 1.194445 0.298080 -2.171629 17 1 0 0.896103 2.004745 -1.839875 18 1 0 1.798305 1.502395 0.607653 19 1 0 -0.002746 0.200570 1.489521 20 1 0 -2.777339 0.194593 0.365465 21 1 0 -2.145506 -1.174556 1.276446 22 1 0 -0.738656 1.522665 0.523196 23 8 0 -1.723214 2.577619 0.787359 24 6 0 -1.261412 3.647927 0.066340 25 1 0 -1.882628 3.939667 -0.819084 26 1 0 -1.156083 4.591207 0.658682 27 1 0 -0.250743 3.450187 -0.365446 28 35 0 2.710033 -0.954572 0.259280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8215996 0.3836439 0.2836158 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 782.6081902526 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999729 0.002228 0.001291 0.023145 Ang= 2.67 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 6.33D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 805 180. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2150 1882. Error on total polarization charges = 0.01238 SCF Done: E(RB3LYP) = -2962.69518277 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204887 -0.000129461 -0.000116196 2 6 0.000014987 -0.000067470 0.000059774 3 6 0.000019666 -0.000031651 -0.000014023 4 1 -0.000030029 0.000015547 -0.000001705 5 1 -0.000020230 0.000005312 0.000022766 6 1 -0.000011172 0.000008475 0.000021650 7 1 0.000017680 0.000018720 -0.000006639 8 1 -0.000040385 0.000036625 -0.000056696 9 6 -0.000644321 0.000685958 -0.000544325 10 1 0.000039185 -0.000049484 0.000098239 11 1 0.000087963 -0.000162204 -0.000052756 12 6 -0.002150823 0.000084738 -0.000329733 13 6 0.000009139 -0.000507632 0.001255036 14 6 0.002775048 -0.001456420 -0.001176096 15 1 -0.000103219 0.000906300 0.000434440 16 1 0.000218601 -0.001146258 0.000343486 17 1 -0.000485272 0.001825249 -0.000491052 18 1 -0.001592074 -0.000400319 -0.000046526 19 1 0.000023529 0.000103684 0.000027332 20 1 0.000260092 -0.000026072 0.000039997 21 1 0.000119148 0.000287114 -0.000154152 22 1 0.003202740 -0.000329727 0.001579699 23 8 0.001529414 0.002161495 0.001132729 24 6 -0.000511071 -0.002898162 0.001362120 25 1 0.001241431 -0.000207349 0.000780078 26 1 -0.001035789 -0.000785057 -0.000244360 27 1 -0.002316908 0.002715701 -0.003456123 28 35 -0.000412446 -0.000657650 -0.000466965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456123 RMS 0.001031841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003381055 RMS 0.000699003 Search for a saddle point. Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04901 -0.00129 0.00057 0.00080 0.00211 Eigenvalues --- 0.00235 0.00269 0.00332 0.00482 0.00656 Eigenvalues --- 0.01197 0.01284 0.01756 0.02390 0.02677 Eigenvalues --- 0.03090 0.03244 0.03614 0.03922 0.03968 Eigenvalues --- 0.03992 0.04028 0.04071 0.04396 0.04549 Eigenvalues --- 0.04713 0.04720 0.05409 0.05855 0.06517 Eigenvalues --- 0.06740 0.07077 0.07303 0.07374 0.07500 Eigenvalues --- 0.08107 0.08169 0.08711 0.09900 0.10916 Eigenvalues --- 0.11437 0.11792 0.12485 0.12682 0.13108 Eigenvalues --- 0.13469 0.13584 0.13944 0.14511 0.16121 Eigenvalues --- 0.16588 0.19157 0.19933 0.22561 0.22940 Eigenvalues --- 0.26236 0.27269 0.27565 0.27764 0.28387 Eigenvalues --- 0.29386 0.30926 0.31135 0.32094 0.32230 Eigenvalues --- 0.32401 0.32849 0.33230 0.33305 0.33326 Eigenvalues --- 0.33438 0.33514 0.33701 0.33734 0.34475 Eigenvalues --- 0.35178 0.38464 0.42162 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71772 0.46614 0.38994 -0.11182 -0.10556 A35 D61 D63 A27 R26 1 -0.08823 -0.08069 -0.07876 -0.06145 0.05751 RFO step: Lambda0=6.098416640D-06 Lambda=-2.08814105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.08624658 RMS(Int)= 0.02206007 Iteration 2 RMS(Cart)= 0.04173725 RMS(Int)= 0.00481250 Iteration 3 RMS(Cart)= 0.00274789 RMS(Int)= 0.00408227 Iteration 4 RMS(Cart)= 0.00004711 RMS(Int)= 0.00408212 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00408212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00002 0.00000 0.00040 0.00040 2.89773 R2 2.89898 0.00004 0.00000 0.00038 0.00038 2.89935 R3 2.07497 0.00008 0.00000 0.00029 0.00029 2.07526 R4 2.08119 -0.00008 0.00000 -0.00032 -0.00032 2.08087 R5 2.89625 -0.00003 0.00000 -0.00029 -0.00029 2.89596 R6 2.07827 -0.00000 0.00000 0.00003 0.00003 2.07830 R7 2.07852 -0.00003 0.00000 -0.00024 -0.00024 2.07828 R8 2.07205 -0.00001 0.00000 -0.00001 -0.00001 2.07204 R9 2.07377 -0.00002 0.00000 -0.00013 -0.00013 2.07364 R10 2.07351 -0.00000 0.00000 -0.00001 -0.00001 2.07350 R11 2.08210 0.00004 0.00000 0.00039 0.00039 2.08249 R12 2.07868 -0.00019 0.00000 -0.00188 -0.00188 2.07680 R13 2.89196 -0.00081 0.00000 -0.00000 -0.00000 2.89195 R14 2.73873 0.00059 0.00000 0.00159 0.00195 2.74069 R15 2.07553 -0.00007 0.00000 -0.00035 -0.00035 2.07519 R16 2.32512 0.00178 0.00000 0.00494 0.00937 2.33449 R17 2.86536 -0.00116 0.00000 -0.00991 -0.00904 2.85632 R18 2.05493 -0.00008 0.00000 -0.00119 -0.00119 2.05375 R19 4.45841 0.00068 0.00000 -0.01037 -0.01003 4.44838 R20 2.06418 -0.00025 0.00000 -0.00002 -0.00002 2.06416 R21 2.06346 0.00061 0.00000 0.00112 0.00115 2.06461 R22 2.06994 0.00142 0.00000 -0.00132 -0.00464 2.06529 R23 5.90837 -0.00004 0.00000 0.02235 0.02296 5.93133 R24 4.46331 -0.00069 0.00000 0.00075 -0.00503 4.45828 R25 2.77221 0.00066 0.00000 0.01991 0.02431 2.79653 R26 2.59016 0.00039 0.00000 -0.00365 -0.00131 2.58885 R27 2.11700 0.00023 0.00000 0.00144 0.00144 2.11844 R28 2.11425 -0.00050 0.00000 0.00098 0.00098 2.11523 R29 2.11023 0.00112 0.00000 0.00614 0.00388 2.11411 A1 1.98576 -0.00038 0.00000 -0.00369 -0.00369 1.98208 A2 1.92248 0.00003 0.00000 -0.00164 -0.00164 1.92085 A3 1.90215 0.00019 0.00000 0.00190 0.00190 1.90405 A4 1.88480 0.00028 0.00000 0.00699 0.00699 1.89180 A5 1.90630 0.00008 0.00000 0.00123 0.00123 1.90754 A6 1.85800 -0.00019 0.00000 -0.00490 -0.00490 1.85309 A7 1.97522 0.00016 0.00000 0.00209 0.00209 1.97732 A8 1.90695 -0.00005 0.00000 -0.00056 -0.00056 1.90639 A9 1.90947 -0.00009 0.00000 -0.00179 -0.00179 1.90767 A10 1.90886 -0.00005 0.00000 -0.00035 -0.00035 1.90852 A11 1.90911 -0.00001 0.00000 0.00051 0.00051 1.90962 A12 1.85003 0.00003 0.00000 -0.00004 -0.00004 1.84999 A13 1.94786 -0.00005 0.00000 -0.00093 -0.00093 1.94693 A14 1.93920 0.00001 0.00000 0.00034 0.00034 1.93955 A15 1.93864 0.00001 0.00000 0.00033 0.00033 1.93897 A16 1.87933 0.00002 0.00000 0.00012 0.00012 1.87945 A17 1.88023 0.00001 0.00000 -0.00027 -0.00027 1.87996 A18 1.87547 0.00001 0.00000 0.00042 0.00042 1.87589 A19 1.92247 0.00001 0.00000 -0.00492 -0.00492 1.91755 A20 1.89490 0.00004 0.00000 -0.00131 -0.00132 1.89359 A21 1.96184 -0.00020 0.00000 0.00064 0.00064 1.96248 A22 1.85461 -0.00004 0.00000 -0.00003 -0.00005 1.85456 A23 1.91090 0.00005 0.00000 0.00239 0.00239 1.91329 A24 1.91599 0.00016 0.00000 0.00319 0.00319 1.91918 A25 2.06416 -0.00123 0.00000 -0.02346 -0.02010 2.04406 A26 1.93519 0.00057 0.00000 -0.00317 -0.00466 1.93052 A27 1.87891 -0.00091 0.00000 -0.02227 -0.01772 1.86119 A28 1.92160 0.00015 0.00000 0.01394 0.01402 1.93562 A29 1.87915 0.00198 0.00000 0.02700 0.01865 1.89780 A30 1.75803 -0.00039 0.00000 0.01405 0.01477 1.77279 A31 2.13120 -0.00083 0.00000 -0.03605 -0.03420 2.09700 A32 1.98252 0.00148 0.00000 0.03066 0.02638 2.00890 A33 1.89741 0.00020 0.00000 0.02789 0.03283 1.93025 A34 1.99195 -0.00070 0.00000 -0.00050 0.00055 1.99251 A35 1.74211 0.00052 0.00000 0.00711 0.00413 1.74624 A36 1.61770 -0.00068 0.00000 -0.02517 -0.02500 1.59270 A37 1.93232 0.00063 0.00000 0.01401 0.01143 1.94375 A38 1.95855 -0.00095 0.00000 -0.00285 0.00275 1.96130 A39 1.89819 0.00100 0.00000 -0.02142 -0.03107 1.86711 A40 1.89604 0.00001 0.00000 -0.00492 -0.00534 1.89070 A41 1.90083 -0.00110 0.00000 -0.00835 -0.00141 1.89942 A42 1.87636 0.00038 0.00000 0.02358 0.02397 1.90033 A43 1.29144 0.00048 0.00000 -0.01003 -0.01310 1.27834 A44 2.18529 -0.00057 0.00000 -0.05557 -0.07793 2.10736 A45 2.93675 0.00270 0.00000 0.08646 0.10190 3.03864 A46 1.81389 -0.00071 0.00000 0.01192 0.00062 1.81451 A47 2.01783 -0.00226 0.00000 -0.01817 -0.01900 1.99883 A48 1.99498 -0.00006 0.00000 0.01188 0.01947 2.01445 A49 1.94987 0.00326 0.00000 0.01921 0.00509 1.95496 A50 1.82461 0.00060 0.00000 0.00080 0.00084 1.82545 A51 1.81562 0.00063 0.00000 0.02806 0.03461 1.85022 A52 1.84295 -0.00230 0.00000 -0.04404 -0.04201 1.80094 A53 2.48032 -0.00338 0.00000 -0.25061 -0.26322 2.21710 A54 0.76933 -0.00041 0.00000 -0.00581 -0.00408 0.76525 D1 3.14073 -0.00006 0.00000 0.00206 0.00206 -3.14040 D2 -1.01104 -0.00005 0.00000 0.00264 0.00264 -1.00840 D3 1.00716 -0.00009 0.00000 0.00128 0.00128 1.00844 D4 -1.02343 0.00007 0.00000 0.00734 0.00734 -1.01609 D5 1.10799 0.00008 0.00000 0.00792 0.00792 1.11591 D6 3.12619 0.00003 0.00000 0.00655 0.00656 3.13274 D7 1.00892 -0.00004 0.00000 0.00160 0.00160 1.01052 D8 3.14034 -0.00003 0.00000 0.00218 0.00218 -3.14067 D9 -1.12465 -0.00007 0.00000 0.00081 0.00082 -1.12384 D10 -1.05350 0.00004 0.00000 0.04518 0.04518 -1.00832 D11 0.97058 0.00001 0.00000 0.04167 0.04168 1.01226 D12 3.09364 0.00010 0.00000 0.04521 0.04521 3.13885 D13 3.08981 0.00004 0.00000 0.04464 0.04464 3.13445 D14 -1.16929 0.00001 0.00000 0.04113 0.04113 -1.12815 D15 0.95377 0.00011 0.00000 0.04466 0.04467 0.99844 D16 1.07601 0.00007 0.00000 0.04600 0.04600 1.12201 D17 3.10010 0.00005 0.00000 0.04249 0.04250 -3.14059 D18 -1.06003 0.00014 0.00000 0.04603 0.04603 -1.01400 D19 3.13915 0.00000 0.00000 0.00167 0.00167 3.14083 D20 -1.04620 -0.00000 0.00000 0.00144 0.00144 -1.04477 D21 1.04057 0.00002 0.00000 0.00242 0.00242 1.04298 D22 1.00880 -0.00001 0.00000 0.00121 0.00121 1.01001 D23 3.10663 -0.00002 0.00000 0.00097 0.00097 3.10761 D24 -1.08979 0.00001 0.00000 0.00195 0.00195 -1.08783 D25 -1.01027 -0.00001 0.00000 0.00117 0.00117 -1.00909 D26 1.08756 -0.00002 0.00000 0.00094 0.00094 1.08850 D27 -3.10885 0.00001 0.00000 0.00191 0.00191 -3.10694 D28 -3.10433 -0.00047 0.00000 0.02516 0.02729 -3.07705 D29 0.93587 -0.00013 0.00000 0.02945 0.02966 0.96553 D30 -0.97170 0.00054 0.00000 0.02600 0.02367 -0.94804 D31 1.03628 -0.00038 0.00000 0.02931 0.03144 1.06772 D32 -1.20669 -0.00003 0.00000 0.03360 0.03381 -1.17289 D33 -3.11427 0.00063 0.00000 0.03015 0.02781 -3.08646 D34 -0.99334 -0.00045 0.00000 0.02615 0.02827 -0.96506 D35 3.04687 -0.00010 0.00000 0.03044 0.03065 3.07752 D36 1.13929 0.00056 0.00000 0.02699 0.02465 1.16395 D37 0.75149 0.00007 0.00000 0.02896 0.02961 0.78111 D38 -3.03247 -0.00019 0.00000 0.02149 0.01990 -3.01257 D39 -1.25833 -0.00024 0.00000 0.01966 0.01983 -1.23850 D40 3.00081 -0.00007 0.00000 0.01690 0.01846 3.01927 D41 -0.78315 -0.00033 0.00000 0.00943 0.00875 -0.77441 D42 0.99098 -0.00038 0.00000 0.00760 0.00868 0.99966 D43 -1.38101 0.00052 0.00000 0.05305 0.05221 -1.32880 D44 1.11821 0.00026 0.00000 0.04557 0.04250 1.16071 D45 2.89234 0.00021 0.00000 0.04374 0.04243 2.93478 D46 1.11436 0.00010 0.00000 0.05147 0.05137 1.16574 D47 -2.92551 -0.00072 0.00000 0.02549 0.02697 -2.89853 D48 -0.91307 -0.00002 0.00000 0.05689 0.05662 -0.85646 D49 -3.09710 0.00003 0.00000 -0.00746 -0.01349 -3.11060 D50 -0.97539 -0.00016 0.00000 -0.00579 -0.01023 -0.98562 D51 1.09822 0.00038 0.00000 0.00777 0.00084 1.09907 D52 0.69000 -0.00043 0.00000 -0.01020 -0.01262 0.67738 D53 2.81171 -0.00062 0.00000 -0.00852 -0.00936 2.80235 D54 -1.39786 -0.00008 0.00000 0.00503 0.00172 -1.39615 D55 -1.01080 0.00025 0.00000 0.01475 0.01329 -0.99751 D56 1.11091 0.00006 0.00000 0.01643 0.01656 1.12746 D57 -3.09867 0.00060 0.00000 0.02998 0.02763 -3.07104 D58 1.82039 -0.00110 0.00000 -0.02966 -0.02477 1.79562 D59 -0.42957 -0.00052 0.00000 -0.00552 -0.00360 -0.43316 D60 -2.43763 0.00027 0.00000 -0.00059 0.00057 -2.43706 D61 -0.76587 0.00004 0.00000 -0.00354 -0.00486 -0.77073 D62 1.37648 0.00021 0.00000 0.00888 0.00771 1.38419 D63 -2.85228 -0.00087 0.00000 0.00928 0.01635 -2.83593 D64 0.18914 0.00027 0.00000 0.14619 0.13467 0.32381 D65 -1.91823 -0.00043 0.00000 0.14703 0.13998 -1.77824 D66 2.31364 -0.00007 0.00000 0.14433 0.13373 2.44738 D67 0.63459 0.00016 0.00000 0.00714 0.00535 0.63994 D68 -1.71072 0.00039 0.00000 -0.42741 -0.42213 -2.13285 D69 -3.04360 -0.00069 0.00000 -0.28078 -0.27952 2.96006 D70 1.93660 0.00105 0.00000 0.04691 0.03922 1.97582 D71 -2.22656 -0.00003 0.00000 0.04303 0.04083 -2.18574 D72 -0.13520 -0.00065 0.00000 0.00819 0.00338 -0.13181 D73 1.06191 -0.00061 0.00000 0.13648 0.12674 1.18866 D74 -1.12657 -0.00017 0.00000 0.12876 0.12352 -1.00305 D75 -3.04260 -0.00024 0.00000 0.13315 0.12567 -2.91693 Item Value Threshold Converged? Maximum Force 0.003381 0.000015 NO RMS Force 0.000699 0.000010 NO Maximum Displacement 0.577282 0.000060 NO RMS Displacement 0.122653 0.000040 NO Predicted change in Energy=-1.497154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034132 0.104400 0.116360 2 6 0 0.009797 -0.200343 1.618544 3 6 0 1.427429 -0.178006 2.200180 4 1 0 1.425615 -0.398429 3.274270 5 1 0 2.068410 -0.920685 1.708558 6 1 0 1.895619 0.804649 2.061817 7 1 0 -0.615480 0.528619 2.154436 8 1 0 -0.445686 -1.184156 1.803357 9 6 0 -1.450893 0.085303 -0.472208 10 1 0 -1.917464 -0.896939 -0.293526 11 1 0 -2.063265 0.819883 0.069251 12 6 0 -1.465269 0.396168 -1.970590 13 6 0 -2.761614 0.486146 -2.614630 14 6 0 -3.885677 1.251401 -1.954709 15 1 0 -4.802639 1.200597 -2.546091 16 1 0 -4.104525 0.884291 -0.949228 17 1 0 -3.565923 2.294393 -1.888596 18 1 0 -2.733101 0.582565 -3.696764 19 1 0 -0.804478 -0.291900 -2.514496 20 1 0 0.409941 1.089150 -0.081300 21 1 0 0.591748 -0.627179 -0.418047 22 1 0 -0.875254 1.471965 -2.114324 23 8 0 -0.042130 2.688368 -2.241781 24 6 0 -0.856181 3.580302 -2.888744 25 1 0 -1.160946 4.464828 -2.271138 26 1 0 -0.434571 4.022923 -3.826418 27 1 0 -1.807071 3.104314 -3.236334 28 35 0 -3.754227 -1.642008 -2.778627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533412 0.000000 3 C 2.560902 1.532475 0.000000 4 H 3.515123 2.187512 1.096476 0.000000 5 H 2.829590 2.182861 1.097324 1.771267 0.000000 6 H 2.828267 2.182390 1.097250 1.771537 1.769583 7 H 2.161407 1.099790 2.162150 2.505896 3.082622 8 H 2.162340 1.099778 2.162953 2.506535 2.529641 9 C 1.534271 2.566408 3.936461 4.748094 4.260663 10 H 2.172010 2.802783 4.233645 4.914658 4.460505 11 H 2.152096 2.781862 4.209702 4.891699 4.773641 12 C 2.547281 3.926006 5.108101 6.041287 5.268502 13 C 3.878556 5.106050 6.416508 7.279732 6.633118 14 C 4.520988 5.481825 6.894592 7.633740 7.320426 15 H 5.570364 6.516622 7.952445 8.673214 8.355429 16 H 4.279229 4.969661 6.453663 7.075716 6.958943 17 H 4.614050 5.595490 6.911180 7.669545 7.417678 18 H 4.696062 6.032324 7.256889 8.176343 7.384564 19 H 2.769818 4.213484 5.217523 6.204392 5.146168 20 H 1.098182 2.170801 2.801092 3.808456 3.161258 21 H 1.101147 2.160685 2.784822 3.792211 2.605596 22 H 2.748394 4.185000 5.161366 6.150554 5.385570 23 O 3.498255 4.821769 5.486959 6.489176 5.751941 24 C 4.667795 5.946329 6.725838 7.682424 7.067340 25 H 5.097370 6.185796 6.946098 7.816208 7.434411 26 H 5.573210 6.905146 7.578570 8.569038 7.831994 27 H 4.835634 6.147487 7.126801 8.068918 7.461362 28 Br 5.026928 5.965014 7.333579 8.063177 7.386356 6 7 8 9 10 6 H 0.000000 7 H 2.527922 0.000000 8 H 3.082833 1.756612 0.000000 9 C 4.258860 2.791721 2.792878 0.000000 10 H 4.794023 3.117675 2.577896 1.102006 0.000000 11 H 4.432078 2.555174 3.104813 1.098993 1.760780 12 C 5.265238 4.213730 4.216592 1.530356 2.165444 13 C 6.607603 5.229884 5.260422 2.543351 2.830731 14 C 7.053755 5.301101 5.646994 3.079896 3.353916 15 H 8.139795 6.330783 6.602105 4.096227 4.218761 16 H 6.713752 4.683233 5.024172 2.812062 2.895852 17 H 6.903155 5.307464 5.955393 3.370398 3.930173 18 H 7.391592 6.222843 6.213285 3.505580 3.799503 19 H 5.425458 4.744249 4.423654 2.175104 2.556857 20 H 2.623191 2.522737 3.074403 2.150168 3.066987 21 H 3.146417 3.067726 2.514186 2.164012 2.526741 22 H 5.056007 4.379463 4.752656 2.225025 3.164366 23 O 5.081754 4.931528 5.614486 3.448471 4.490769 24 C 6.307512 5.899523 6.699581 4.290495 5.282723 25 H 6.443136 5.947855 7.001723 4.743464 5.764704 26 H 7.103407 6.929178 7.668649 5.271478 6.235811 27 H 6.860669 6.092167 6.755948 4.108732 4.968131 28 Br 7.831781 6.236864 5.670155 3.688973 3.178766 11 12 13 14 15 11 H 0.000000 12 C 2.167507 0.000000 13 C 2.793258 1.450309 0.000000 14 C 2.757500 2.567110 1.511499 0.000000 15 H 3.806459 3.480855 2.163544 1.092307 0.000000 16 H 2.282146 2.871780 2.176119 1.092545 1.771267 17 H 2.874948 2.832442 2.108031 1.092907 1.777120 18 H 3.832476 2.149843 1.086795 2.193292 2.447243 19 H 3.081616 1.098142 2.108497 3.491264 4.267767 20 H 2.492372 2.750646 4.103674 4.689171 5.767028 21 H 3.062767 2.772894 4.160469 5.092909 6.080193 22 H 2.569938 1.235361 2.186435 3.022709 3.960356 23 O 3.594036 2.711651 3.519147 4.113410 4.996851 24 C 4.222168 3.369377 3.644121 3.933707 4.621141 25 H 4.424615 4.091079 4.302329 4.224973 4.898238 26 H 5.299844 4.202355 4.403675 4.805701 5.355818 27 H 4.026307 3.008819 2.855253 3.065363 3.615799 28 Br 4.126824 3.169609 2.353979 3.011302 3.038692 16 17 18 19 20 16 H 0.000000 17 H 1.777889 0.000000 18 H 3.085579 2.625532 0.000000 19 H 3.837160 3.834871 2.425290 0.000000 20 H 4.601703 4.530610 4.817357 3.050010 0.000000 21 H 4.962023 5.290021 4.823701 2.541054 1.758476 22 H 3.482959 2.822595 2.597450 1.810074 2.435459 23 O 4.629087 3.563295 3.713854 3.088292 2.725719 24 C 4.645636 3.161734 3.627969 3.890589 3.961142 25 H 4.819994 3.262061 4.424483 4.776269 4.319522 26 H 5.621192 4.067965 4.139580 4.525005 4.831783 27 H 3.929077 2.359222 2.725573 3.613933 4.350893 28 Br 3.138726 4.040157 2.614268 3.254778 5.663488 21 22 23 24 25 21 H 0.000000 22 H 3.071783 0.000000 23 O 3.836751 1.479857 0.000000 24 C 5.089571 2.246147 1.369958 0.000000 25 H 5.695121 3.010554 2.099624 1.121028 0.000000 26 H 5.856088 3.103684 2.108583 1.119331 1.772512 27 H 5.255579 2.189007 2.068131 1.118739 1.788877 28 Br 5.048734 4.292623 5.728877 5.973552 6.654029 26 27 28 26 H 0.000000 27 H 1.753796 0.000000 28 Br 6.649017 5.150581 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 -2.337777 -0.699017 0.262651 2 6 0 -3.198730 -1.712095 -0.501407 3 6 0 -4.602909 -1.881020 0.088698 4 1 0 -5.193342 -2.609997 -0.478966 5 1 0 -4.555791 -2.227695 1.128754 6 1 0 -5.150811 -0.930376 0.082647 7 1 0 -3.280425 -1.398306 -1.552311 8 1 0 -2.688218 -2.686113 -0.514750 9 6 0 -0.930951 -0.523758 -0.323962 10 1 0 -0.409002 -1.494155 -0.341674 11 1 0 -1.027184 -0.206975 -1.371900 12 6 0 -0.095844 0.494850 0.455156 13 6 0 1.224362 0.800758 -0.061440 14 6 0 1.422898 1.047151 -1.539446 15 1 0 2.473323 1.233022 -1.774382 16 1 0 1.076980 0.210293 -2.150728 17 1 0 0.841452 1.936373 -1.795670 18 1 0 1.836462 1.428834 0.580415 19 1 0 -0.047355 0.222927 1.517993 20 1 0 -2.832324 0.281419 0.275783 21 1 0 -2.256664 -1.015762 1.314135 22 1 0 -0.757345 1.537378 0.495987 23 8 0 -1.648763 2.710707 0.632561 24 6 0 -0.916591 3.744586 0.111215 25 1 0 -1.329484 4.174898 -0.838025 26 1 0 -0.783324 4.627335 0.786416 27 1 0 0.134516 3.439180 -0.120039 28 35 0 2.678625 -1.023905 0.249915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8029247 0.3879945 0.2822486 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 782.5613018206 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999817 0.005592 -0.001315 0.018237 Ang= 2.19 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1424 249. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 1048. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2131 1981. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69562726 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111597 -0.000361497 -0.000065207 2 6 0.000135861 0.000141237 0.000028105 3 6 0.000015004 -0.000007665 0.000013876 4 1 0.000008292 0.000008571 -0.000005580 5 1 -0.000002515 -0.000008834 0.000000245 6 1 0.000000572 -0.000002199 -0.000006429 7 1 0.000009091 -0.000001428 -0.000008863 8 1 -0.000002306 0.000018605 -0.000039550 9 6 0.001286338 -0.000444023 0.000604719 10 1 -0.000182750 0.000207436 -0.000060533 11 1 0.000298262 0.000002339 0.000056128 12 6 0.001604567 -0.000779628 0.000413085 13 6 -0.000576064 0.000436573 -0.000222423 14 6 0.000122432 -0.001944132 -0.002962195 15 1 0.000148966 0.000635182 -0.000228179 16 1 0.000732130 0.000427778 -0.000055104 17 1 -0.001758350 0.003877107 0.002360105 18 1 0.000292345 0.000462112 0.000340560 19 1 -0.000400607 -0.000222309 -0.000599517 20 1 0.000137152 0.000053793 0.000421145 21 1 -0.000012269 -0.000058661 0.000066106 22 1 -0.001824425 0.000303022 -0.000911475 23 8 0.001402936 0.001000402 -0.000261087 24 6 0.000045671 -0.003687694 0.000955069 25 1 -0.001681240 -0.001018242 -0.001094123 26 1 0.002711118 -0.000419684 0.000663445 27 1 -0.003174778 0.002511784 0.000021152 28 35 0.000776164 -0.001129944 0.000576525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877107 RMS 0.001083355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004227211 RMS 0.000887735 Search for a saddle point. Step number 35 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04899 -0.00103 0.00067 0.00090 0.00211 Eigenvalues --- 0.00234 0.00268 0.00330 0.00489 0.00656 Eigenvalues --- 0.01188 0.01344 0.01782 0.02385 0.02663 Eigenvalues --- 0.03080 0.03245 0.03616 0.03924 0.03969 Eigenvalues --- 0.03992 0.04030 0.04072 0.04398 0.04630 Eigenvalues --- 0.04713 0.04720 0.05500 0.05857 0.06526 Eigenvalues --- 0.06743 0.07083 0.07304 0.07391 0.07501 Eigenvalues --- 0.08128 0.08150 0.08690 0.09899 0.10900 Eigenvalues --- 0.11394 0.11798 0.12485 0.12638 0.13039 Eigenvalues --- 0.13468 0.13595 0.13957 0.14470 0.16121 Eigenvalues --- 0.16585 0.19183 0.19934 0.22540 0.22892 Eigenvalues --- 0.26202 0.27277 0.27553 0.27764 0.28388 Eigenvalues --- 0.29386 0.30921 0.31106 0.32092 0.32230 Eigenvalues --- 0.32400 0.32849 0.33230 0.33306 0.33326 Eigenvalues --- 0.33436 0.33514 0.33699 0.33716 0.34475 Eigenvalues --- 0.35177 0.38275 0.41877 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71796 0.46642 0.38971 -0.11397 -0.10509 A35 D61 D63 A27 R26 1 -0.08879 -0.08158 -0.07682 -0.05956 0.05934 RFO step: Lambda0=2.721037288D-07 Lambda=-2.14662099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.08644834 RMS(Int)= 0.02098391 Iteration 2 RMS(Cart)= 0.05725060 RMS(Int)= 0.00525323 Iteration 3 RMS(Cart)= 0.00374850 RMS(Int)= 0.00414965 Iteration 4 RMS(Cart)= 0.00003359 RMS(Int)= 0.00414955 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00414955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89773 -0.00004 0.00000 0.00034 0.00034 2.89806 R2 2.89935 0.00031 0.00000 -0.00037 -0.00037 2.89898 R3 2.07526 0.00003 0.00000 0.00065 0.00065 2.07591 R4 2.08087 0.00000 0.00000 -0.00039 -0.00039 2.08048 R5 2.89596 0.00002 0.00000 -0.00011 -0.00011 2.89585 R6 2.07830 -0.00001 0.00000 -0.00015 -0.00015 2.07815 R7 2.07828 -0.00002 0.00000 -0.00019 -0.00019 2.07809 R8 2.07204 -0.00001 0.00000 -0.00010 -0.00010 2.07194 R9 2.07364 0.00001 0.00000 -0.00003 -0.00003 2.07361 R10 2.07350 -0.00000 0.00000 -0.00003 -0.00003 2.07347 R11 2.08249 -0.00012 0.00000 -0.00125 -0.00125 2.08124 R12 2.07680 -0.00014 0.00000 0.00082 0.00082 2.07761 R13 2.89195 0.00109 0.00000 0.00098 0.00098 2.89293 R14 2.74069 0.00109 0.00000 -0.00462 -0.00603 2.73465 R15 2.07519 0.00019 0.00000 -0.00056 -0.00056 2.07463 R16 2.33449 -0.00152 0.00000 -0.02350 -0.01992 2.31457 R17 2.85632 0.00117 0.00000 -0.00201 -0.00046 2.85586 R18 2.05375 -0.00029 0.00000 -0.00078 -0.00078 2.05297 R19 4.44838 0.00032 0.00000 0.03019 0.03058 4.47896 R20 2.06416 -0.00003 0.00000 0.00023 0.00023 2.06439 R21 2.06461 0.00002 0.00000 -0.00407 -0.00345 2.06116 R22 2.06529 0.00259 0.00000 0.00475 0.00269 2.06799 R23 5.93133 0.00038 0.00000 0.00615 0.00622 5.93755 R24 4.45828 -0.00047 0.00000 0.02609 0.02024 4.47853 R25 2.79653 -0.00096 0.00000 0.03348 0.03705 2.83357 R26 2.58885 -0.00081 0.00000 -0.00317 0.00084 2.58968 R27 2.11844 -0.00095 0.00000 0.00089 0.00089 2.11933 R28 2.11523 0.00030 0.00000 0.00081 0.00081 2.11604 R29 2.11411 0.00080 0.00000 0.00704 0.00592 2.12003 A1 1.98208 0.00014 0.00000 -0.00047 -0.00047 1.98161 A2 1.92085 -0.00036 0.00000 -0.00657 -0.00657 1.91428 A3 1.90405 -0.00004 0.00000 -0.00021 -0.00021 1.90384 A4 1.89180 0.00024 0.00000 0.00574 0.00574 1.89753 A5 1.90754 -0.00007 0.00000 0.00064 0.00064 1.90817 A6 1.85309 0.00009 0.00000 0.00102 0.00101 1.85410 A7 1.97732 0.00001 0.00000 -0.00038 -0.00038 1.97694 A8 1.90639 -0.00000 0.00000 -0.00009 -0.00009 1.90630 A9 1.90767 -0.00003 0.00000 -0.00069 -0.00069 1.90698 A10 1.90852 0.00001 0.00000 0.00068 0.00068 1.90919 A11 1.90962 0.00001 0.00000 0.00028 0.00028 1.90990 A12 1.84999 0.00001 0.00000 0.00025 0.00025 1.85024 A13 1.94693 0.00001 0.00000 -0.00027 -0.00027 1.94666 A14 1.93955 -0.00001 0.00000 -0.00013 -0.00013 1.93941 A15 1.93897 -0.00000 0.00000 0.00018 0.00018 1.93915 A16 1.87945 -0.00000 0.00000 0.00004 0.00004 1.87949 A17 1.87996 -0.00000 0.00000 -0.00002 -0.00002 1.87994 A18 1.87589 0.00000 0.00000 0.00023 0.00023 1.87612 A19 1.91755 -0.00023 0.00000 0.00169 0.00169 1.91925 A20 1.89359 -0.00026 0.00000 0.00021 0.00021 1.89380 A21 1.96248 0.00077 0.00000 0.00465 0.00465 1.96713 A22 1.85456 0.00011 0.00000 -0.00042 -0.00043 1.85413 A23 1.91329 -0.00034 0.00000 -0.00366 -0.00367 1.90961 A24 1.91918 -0.00010 0.00000 -0.00272 -0.00272 1.91646 A25 2.04406 0.00210 0.00000 0.02190 0.02767 2.07173 A26 1.93052 -0.00067 0.00000 0.00231 0.00010 1.93062 A27 1.86119 -0.00025 0.00000 0.01977 0.02694 1.88813 A28 1.93562 -0.00088 0.00000 -0.00890 -0.00980 1.92581 A29 1.89780 -0.00130 0.00000 -0.05562 -0.06663 1.83118 A30 1.77279 0.00082 0.00000 0.01947 0.01924 1.79204 A31 2.09700 0.00212 0.00000 0.02580 0.03061 2.12761 A32 2.00890 -0.00086 0.00000 -0.01802 -0.02463 1.98427 A33 1.93025 -0.00226 0.00000 -0.02904 -0.02516 1.90508 A34 1.99251 -0.00092 0.00000 0.00059 0.00128 1.99379 A35 1.74624 0.00058 0.00000 0.00069 -0.00280 1.74345 A36 1.59270 0.00095 0.00000 0.01455 0.01523 1.60793 A37 1.94375 -0.00002 0.00000 -0.01147 -0.01676 1.92699 A38 1.96130 -0.00114 0.00000 0.00370 0.01016 1.97146 A39 1.86711 0.00190 0.00000 0.01802 0.01325 1.88037 A40 1.89070 0.00079 0.00000 0.00486 0.00548 1.89619 A41 1.89942 -0.00070 0.00000 0.00530 0.01174 1.91116 A42 1.90033 -0.00086 0.00000 -0.02070 -0.02390 1.87643 A43 1.27834 0.00094 0.00000 0.01017 0.00707 1.28540 A44 2.10736 -0.00423 0.00000 -0.22064 -0.22921 1.87815 A45 3.03864 -0.00034 0.00000 0.03699 0.05101 3.08965 A46 1.81451 -0.00121 0.00000 -0.06305 -0.07049 1.74402 A47 1.99883 0.00095 0.00000 0.00886 0.00653 2.00536 A48 2.01445 -0.00342 0.00000 -0.00758 -0.00062 2.01383 A49 1.95496 0.00315 0.00000 0.00254 -0.00793 1.94703 A50 1.82545 0.00059 0.00000 0.00121 0.00126 1.82671 A51 1.85022 -0.00318 0.00000 -0.03940 -0.03481 1.81542 A52 1.80094 0.00179 0.00000 0.03377 0.03546 1.83641 A53 2.21710 -0.00113 0.00000 -0.13232 -0.14685 2.07025 A54 0.76525 -0.00016 0.00000 -0.00120 0.00109 0.76634 D1 -3.14040 -0.00008 0.00000 0.00174 0.00174 -3.13866 D2 -1.00840 -0.00006 0.00000 0.00228 0.00228 -1.00612 D3 1.00844 -0.00007 0.00000 0.00215 0.00215 1.01059 D4 -1.01609 0.00007 0.00000 0.00400 0.00399 -1.01210 D5 1.11591 0.00009 0.00000 0.00454 0.00454 1.12045 D6 3.13274 0.00008 0.00000 0.00441 0.00440 3.13715 D7 1.01052 -0.00005 0.00000 0.00139 0.00139 1.01191 D8 -3.14067 -0.00004 0.00000 0.00194 0.00194 -3.13873 D9 -1.12384 -0.00004 0.00000 0.00180 0.00180 -1.12203 D10 -1.00832 -0.00001 0.00000 0.01413 0.01413 -0.99420 D11 1.01226 -0.00015 0.00000 0.01467 0.01466 1.02692 D12 3.13885 0.00005 0.00000 0.01440 0.01440 -3.12993 D13 3.13445 0.00017 0.00000 0.01868 0.01868 -3.13005 D14 -1.12815 0.00004 0.00000 0.01922 0.01922 -1.10894 D15 0.99844 0.00023 0.00000 0.01895 0.01896 1.01740 D16 1.12201 -0.00002 0.00000 0.01400 0.01400 1.13601 D17 -3.14059 -0.00016 0.00000 0.01454 0.01454 -3.12605 D18 -1.01400 0.00004 0.00000 0.01428 0.01428 -0.99972 D19 3.14083 0.00001 0.00000 0.00034 0.00034 3.14116 D20 -1.04477 0.00001 0.00000 0.00011 0.00011 -1.04466 D21 1.04298 0.00000 0.00000 0.00043 0.00043 1.04341 D22 1.01001 0.00000 0.00000 0.00022 0.00022 1.01023 D23 3.10761 -0.00000 0.00000 -0.00001 -0.00001 3.10760 D24 -1.08783 -0.00000 0.00000 0.00031 0.00031 -1.08752 D25 -1.00909 -0.00002 0.00000 -0.00061 -0.00061 -1.00971 D26 1.08850 -0.00002 0.00000 -0.00084 -0.00084 1.08766 D27 -3.10694 -0.00002 0.00000 -0.00052 -0.00052 -3.10746 D28 -3.07705 -0.00009 0.00000 0.03194 0.03434 -3.04271 D29 0.96553 -0.00005 0.00000 0.02310 0.02338 0.98891 D30 -0.94804 -0.00057 0.00000 -0.01053 -0.01321 -0.96125 D31 1.06772 -0.00008 0.00000 0.02922 0.03162 1.09934 D32 -1.17289 -0.00004 0.00000 0.02037 0.02066 -1.15223 D33 -3.08646 -0.00056 0.00000 -0.01326 -0.01594 -3.10239 D34 -0.96506 0.00004 0.00000 0.03343 0.03582 -0.92924 D35 3.07752 0.00007 0.00000 0.02458 0.02486 3.10238 D36 1.16395 -0.00044 0.00000 -0.00905 -0.01173 1.15222 D37 0.78111 0.00031 0.00000 0.00108 0.00142 0.78253 D38 -3.01257 0.00045 0.00000 0.01344 0.01195 -3.00062 D39 -1.23850 -0.00008 0.00000 0.00616 0.00526 -1.23324 D40 3.01927 0.00038 0.00000 0.01539 0.01704 3.03631 D41 -0.77441 0.00051 0.00000 0.02775 0.02757 -0.74684 D42 0.99966 -0.00001 0.00000 0.02047 0.02087 1.02053 D43 -1.32880 0.00020 0.00000 0.00401 0.00066 -1.32814 D44 1.16071 0.00034 0.00000 0.01636 0.01119 1.17190 D45 2.93478 -0.00019 0.00000 0.00909 0.00450 2.93928 D46 1.16574 -0.00130 0.00000 0.15896 0.16016 1.32590 D47 -2.89853 0.00031 0.00000 0.16365 0.16889 -2.72965 D48 -0.85646 -0.00081 0.00000 0.14064 0.14060 -0.71586 D49 -3.11060 0.00049 0.00000 0.00597 -0.00101 -3.11161 D50 -0.98562 0.00069 0.00000 0.00659 0.00108 -0.98454 D51 1.09907 0.00019 0.00000 -0.00506 -0.01379 1.08527 D52 0.67738 0.00035 0.00000 0.00033 -0.00267 0.67471 D53 2.80235 0.00055 0.00000 0.00094 -0.00058 2.80177 D54 -1.39615 0.00005 0.00000 -0.01071 -0.01545 -1.41160 D55 -0.99751 -0.00077 0.00000 -0.01641 -0.01870 -1.01621 D56 1.12746 -0.00058 0.00000 -0.01579 -0.01661 1.11086 D57 -3.07104 -0.00108 0.00000 -0.02744 -0.03148 -3.10251 D58 1.79562 0.00156 0.00000 0.02105 0.02899 1.82461 D59 -0.43316 -0.00014 0.00000 0.00498 0.00740 -0.42577 D60 -2.43706 0.00054 0.00000 0.00132 0.00325 -2.43381 D61 -0.77073 0.00063 0.00000 0.00479 0.00374 -0.76699 D62 1.38419 0.00041 0.00000 -0.00386 -0.00687 1.37731 D63 -2.83593 -0.00047 0.00000 -0.00635 -0.00316 -2.83910 D64 0.32381 0.00063 0.00000 0.11591 0.09843 0.42224 D65 -1.77824 -0.00005 0.00000 0.11630 0.10415 -1.67409 D66 2.44738 -0.00010 0.00000 0.11919 0.10463 2.55200 D67 0.63994 0.00024 0.00000 -0.00945 -0.01195 0.62799 D68 -2.13285 0.00171 0.00000 -0.35617 -0.34895 -2.48179 D69 2.96006 -0.00164 0.00000 -0.40876 -0.40287 2.55719 D70 1.97582 -0.00040 0.00000 0.06332 0.05708 2.03290 D71 -2.18574 -0.00162 0.00000 0.06614 0.06382 -2.12192 D72 -0.13181 0.00068 0.00000 0.10703 0.10411 -0.02770 D73 1.18866 0.00037 0.00000 0.06264 0.05178 1.24043 D74 -1.00305 -0.00061 0.00000 0.07755 0.07203 -0.93102 D75 -2.91693 -0.00083 0.00000 0.07695 0.07003 -2.84691 Item Value Threshold Converged? Maximum Force 0.004227 0.000015 NO RMS Force 0.000888 0.000010 NO Maximum Displacement 0.747564 0.000060 NO RMS Displacement 0.137810 0.000040 NO Predicted change in Energy=-1.530085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006573 0.106686 0.172510 2 6 0 0.033928 -0.290610 1.653190 3 6 0 1.445421 -0.262448 2.249177 4 1 0 1.441407 -0.550301 3.307131 5 1 0 2.112632 -0.953146 1.718280 6 1 0 1.884492 0.740570 2.177787 7 1 0 -0.618170 0.383827 2.227005 8 1 0 -0.392634 -1.297379 1.770455 9 6 0 -1.417471 0.084521 -0.429371 10 1 0 -1.863740 -0.914637 -0.304923 11 1 0 -2.051491 0.777647 0.141881 12 6 0 -1.433885 0.468132 -1.911311 13 6 0 -2.710238 0.610412 -2.578262 14 6 0 -3.863847 1.353432 -1.945008 15 1 0 -4.741248 1.319936 -2.594964 16 1 0 -4.139249 0.957371 -0.966767 17 1 0 -3.553330 2.393233 -1.803745 18 1 0 -2.628388 0.746416 -3.652986 19 1 0 -0.773027 -0.191515 -2.488715 20 1 0 0.414045 1.113836 0.048076 21 1 0 0.644597 -0.571675 -0.400097 22 1 0 -0.892932 1.560667 -2.029293 23 8 0 -0.161897 2.862861 -2.164460 24 6 0 -0.980662 3.501666 -3.058635 25 1 0 -1.475856 4.428466 -2.666731 26 1 0 -0.490855 3.823803 -4.012669 27 1 0 -1.836797 2.848420 -3.373110 28 35 0 -3.696199 -1.529572 -2.835216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533590 0.000000 3 C 2.560683 1.532419 0.000000 4 H 3.514844 2.187226 1.096422 0.000000 5 H 2.829077 2.182705 1.097308 1.771236 0.000000 6 H 2.828263 2.182458 1.097236 1.771466 1.769710 7 H 2.161437 1.099710 2.162538 2.506217 3.082787 8 H 2.161913 1.099677 2.163032 2.506633 2.529343 9 C 1.534074 2.565997 3.935881 4.747381 4.260373 10 H 2.172582 2.797277 4.230760 4.909550 4.461655 11 H 2.152397 2.788225 4.213181 4.897202 4.777090 12 C 2.551504 3.928846 5.112125 6.044555 5.269890 13 C 3.889767 5.123229 6.429274 7.295291 6.645680 14 C 4.573491 5.553607 6.956335 7.704212 7.379585 15 H 5.616764 6.591129 8.015269 8.749728 8.411102 16 H 4.370427 5.083015 6.558872 7.189089 7.067218 17 H 4.659759 5.658783 6.961776 7.728702 7.463647 18 H 4.681622 6.026512 7.242186 8.166268 7.363170 19 H 2.785407 4.220944 5.232033 6.214843 5.158092 20 H 1.098524 2.166414 2.793339 3.800824 3.153917 21 H 1.100943 2.160533 2.784888 3.791953 2.605411 22 H 2.783457 4.224568 5.205474 6.195381 5.421898 23 O 3.616912 4.955520 5.641917 6.645191 5.900090 24 C 4.786966 6.132866 6.944589 7.925140 7.227222 25 H 5.375673 6.573496 7.396263 8.305756 7.814558 26 H 5.618470 7.021805 7.723816 8.743334 7.901972 27 H 4.841306 6.214243 7.215302 8.180681 7.481453 28 Br 5.033596 5.966126 7.341180 8.067366 7.403317 6 7 8 9 10 6 H 0.000000 7 H 2.528439 0.000000 8 H 3.082930 1.756632 0.000000 9 C 4.258008 2.790126 2.792700 0.000000 10 H 4.790909 3.106142 2.572516 1.101346 0.000000 11 H 4.431506 2.560712 3.116053 1.099424 1.760316 12 C 5.273193 4.218787 4.213862 1.530873 2.162709 13 C 6.614264 5.245826 5.284155 2.562331 2.865380 14 C 7.100453 5.374035 5.734176 3.145162 3.440122 15 H 8.186284 6.413070 6.694599 4.154942 4.303215 16 H 6.798579 4.788229 5.158818 2.908391 3.019999 17 H 6.939293 5.375855 6.032040 3.432338 4.005394 18 H 7.373196 6.224688 6.212036 3.506582 3.814880 19 H 5.450452 4.753212 4.416804 2.175408 2.545881 20 H 2.614806 2.519150 3.071039 2.154506 3.070443 21 H 3.147192 3.067447 2.512726 2.164156 2.533463 22 H 5.107462 4.424537 4.780880 2.239174 3.169078 23 O 5.248518 5.063473 5.731002 3.508015 4.541326 24 C 6.576692 6.147383 6.833500 4.333672 5.278873 25 H 6.954270 6.406511 7.324431 4.886619 5.854686 26 H 7.312342 7.126232 7.725326 5.261261 6.171305 27 H 7.007388 6.238635 6.762360 4.059627 4.855419 28 Br 7.837592 6.225869 5.672711 3.685918 3.184090 11 12 13 14 15 11 H 0.000000 12 C 2.166295 0.000000 13 C 2.803765 1.447116 0.000000 14 C 2.823344 2.586427 1.511258 0.000000 15 H 3.875461 3.483045 2.151443 1.092428 0.000000 16 H 2.370683 2.906977 2.181598 1.090718 1.773381 17 H 2.941275 2.865245 2.118757 1.094332 1.785817 18 H 3.838594 2.130190 1.086383 2.193630 2.431567 19 H 3.081198 1.097845 2.098546 3.497949 4.247653 20 H 2.490119 2.769653 4.112449 4.725479 5.796998 21 H 3.063217 2.772193 4.170929 5.139927 6.115796 22 H 2.582514 1.224820 2.122959 2.979326 3.897111 23 O 3.638391 2.723373 3.426193 4.003868 4.851433 24 C 4.337080 3.274766 3.403167 3.764018 4.372293 25 H 4.641997 4.031955 4.013610 3.959699 4.508979 26 H 5.382837 4.070078 4.160417 4.664228 5.132746 27 H 4.085261 2.822227 2.530487 2.895409 3.373071 28 Br 4.109919 3.156341 2.370163 3.021967 3.044593 16 17 18 19 20 16 H 0.000000 17 H 1.762251 0.000000 18 H 3.089171 2.643334 0.000000 19 H 3.868814 3.857485 2.382773 0.000000 20 H 4.667642 4.561377 4.805128 3.090047 0.000000 21 H 5.054135 5.327616 4.799070 2.552744 1.759250 22 H 3.468646 2.796740 2.512208 1.815376 2.494656 23 O 4.569977 3.442743 3.574720 3.131746 2.878561 24 C 4.563554 3.069527 3.264913 3.742661 4.159158 25 H 4.693830 3.033615 3.982275 4.676525 4.682807 26 H 5.550201 4.037899 3.764137 4.304048 4.965120 27 H 3.829861 2.369934 2.263485 3.339905 4.447425 28 Br 3.142018 4.058662 2.643689 3.233480 5.674071 21 22 23 24 25 21 H 0.000000 22 H 3.092759 0.000000 23 O 3.944546 1.499463 0.000000 24 C 5.128489 2.198799 1.370400 0.000000 25 H 5.885181 2.995062 2.104729 1.121501 0.000000 26 H 5.801737 3.035989 2.108910 1.119760 1.774090 27 H 5.166543 2.086871 2.065510 1.121870 1.767992 28 Br 5.068518 4.249400 5.677558 5.721662 6.360544 26 27 28 26 H 0.000000 27 H 1.781002 0.000000 28 Br 6.349744 4.786807 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 -2.431750 -0.554366 0.255391 2 6 0 -3.348008 -1.548316 -0.468787 3 6 0 -4.765320 -1.598830 0.111714 4 1 0 -5.395326 -2.316859 -0.426495 5 1 0 -4.749589 -1.895377 1.168075 6 1 0 -5.251983 -0.617246 0.051896 7 1 0 -3.399343 -1.282986 -1.534773 8 1 0 -2.899709 -2.551604 -0.427195 9 6 0 -1.012291 -0.495865 -0.323483 10 1 0 -0.556115 -1.498080 -0.302740 11 1 0 -1.079033 -0.210416 -1.383105 12 6 0 -0.109655 0.489591 0.423308 13 6 0 1.219879 0.740450 -0.090066 14 6 0 1.477015 0.975491 -1.560623 15 1 0 2.545082 1.114485 -1.743137 16 1 0 1.118777 0.160436 -2.190716 17 1 0 0.935592 1.880352 -1.853283 18 1 0 1.837424 1.340731 0.572149 19 1 0 -0.065482 0.240139 1.491525 20 1 0 -2.871128 0.451611 0.214020 21 1 0 -2.379692 -0.823838 1.321575 22 1 0 -0.658623 1.584494 0.425466 23 8 0 -1.378849 2.898391 0.483261 24 6 0 -0.337730 3.750162 0.221436 25 1 0 -0.437352 4.339990 -0.727217 26 1 0 -0.134343 4.516819 1.011838 27 1 0 0.628272 3.193817 0.095294 28 35 0 2.562586 -1.181814 0.255926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7887604 0.3950009 0.2836121 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 783.5765065103 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999204 0.001364 -0.000238 0.039857 Ang= 4.57 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= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 787 179. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1389 1013. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69578393 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069768 -0.000419383 -0.000165988 2 6 -0.000043930 -0.000012007 0.000051715 3 6 0.000009778 -0.000007059 -0.000019780 4 1 -0.000013065 0.000011281 -0.000009403 5 1 0.000002625 0.000004300 0.000006588 6 1 0.000003453 -0.000003157 -0.000002684 7 1 0.000031911 0.000009158 -0.000006102 8 1 -0.000003567 0.000010780 -0.000020161 9 6 -0.001039327 0.001608455 -0.000551627 10 1 -0.000057173 0.000028990 -0.000173133 11 1 0.000011908 -0.000157194 0.000090875 12 6 0.003089174 0.001798676 0.000107165 13 6 -0.001526404 -0.002096001 -0.000809271 14 6 0.002358107 -0.000908947 -0.002055955 15 1 -0.000234200 0.001859449 0.000853668 16 1 0.000556271 -0.002003415 0.000855565 17 1 -0.001736890 0.003458976 0.000180161 18 1 -0.001946797 -0.001264399 0.000188693 19 1 0.000238235 0.000351385 -0.000223241 20 1 0.000224084 -0.000003013 0.000059552 21 1 0.000051092 0.000071213 -0.000016524 22 1 0.001245199 -0.001200206 0.003206602 23 8 -0.001570115 0.001970364 -0.002693667 24 6 0.000260575 -0.002267264 0.004716051 25 1 0.000562472 -0.000333043 0.000208296 26 1 0.000280935 -0.001524399 0.000522303 27 1 -0.000292228 0.002750926 -0.004092435 28 35 -0.000392355 -0.001734468 -0.000207263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716051 RMS 0.001336934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003237103 RMS 0.000841515 Search for a saddle point. Step number 36 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04899 -0.00142 0.00072 0.00202 0.00216 Eigenvalues --- 0.00263 0.00325 0.00399 0.00527 0.00659 Eigenvalues --- 0.01210 0.01468 0.01801 0.02382 0.02693 Eigenvalues --- 0.03083 0.03251 0.03623 0.03920 0.03968 Eigenvalues --- 0.03992 0.04029 0.04073 0.04395 0.04672 Eigenvalues --- 0.04715 0.04720 0.05554 0.05846 0.06562 Eigenvalues --- 0.06729 0.07085 0.07299 0.07385 0.07498 Eigenvalues --- 0.08031 0.08208 0.08499 0.09898 0.10881 Eigenvalues --- 0.11343 0.11793 0.12484 0.12576 0.13011 Eigenvalues --- 0.13468 0.13601 0.13963 0.14442 0.16121 Eigenvalues --- 0.16582 0.19221 0.19932 0.22458 0.22812 Eigenvalues --- 0.26170 0.27280 0.27537 0.27766 0.28395 Eigenvalues --- 0.29391 0.30920 0.31131 0.32091 0.32230 Eigenvalues --- 0.32400 0.32849 0.33231 0.33306 0.33326 Eigenvalues --- 0.33437 0.33514 0.33701 0.33753 0.34475 Eigenvalues --- 0.35176 0.38010 0.41571 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71877 -0.46619 -0.38984 0.11429 0.10534 A35 D61 D63 R26 A27 1 0.08799 0.08052 0.07544 -0.05953 0.05838 RFO step: Lambda0=1.835167721D-06 Lambda=-2.86135485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07824365 RMS(Int)= 0.02753490 Iteration 2 RMS(Cart)= 0.00925968 RMS(Int)= 0.00134993 Iteration 3 RMS(Cart)= 0.00015169 RMS(Int)= 0.00099611 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00099611 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 0.00000 0.00000 -0.00027 -0.00027 2.89780 R2 2.89898 0.00010 0.00000 0.00026 0.00026 2.89924 R3 2.07591 0.00007 0.00000 0.00106 0.00106 2.07697 R4 2.08048 -0.00000 0.00000 -0.00005 -0.00005 2.08043 R5 2.89585 -0.00002 0.00000 -0.00004 -0.00004 2.89581 R6 2.07815 -0.00002 0.00000 -0.00011 -0.00011 2.07804 R7 2.07809 -0.00001 0.00000 -0.00011 -0.00011 2.07798 R8 2.07194 -0.00001 0.00000 -0.00006 -0.00006 2.07188 R9 2.07361 -0.00000 0.00000 -0.00001 -0.00001 2.07361 R10 2.07347 -0.00001 0.00000 -0.00005 -0.00005 2.07343 R11 2.08124 -0.00002 0.00000 -0.00026 -0.00026 2.08098 R12 2.07761 -0.00006 0.00000 -0.00080 -0.00080 2.07681 R13 2.89293 -0.00103 0.00000 0.00137 0.00137 2.89430 R14 2.73465 0.00285 0.00000 0.01173 0.01030 2.74495 R15 2.07463 0.00005 0.00000 -0.00038 -0.00038 2.07424 R16 2.31457 -0.00084 0.00000 -0.01684 -0.01816 2.29642 R17 2.85586 -0.00001 0.00000 -0.00513 -0.00555 2.85031 R18 2.05297 -0.00049 0.00000 -0.00250 -0.00250 2.05047 R19 4.47896 0.00123 0.00000 0.00667 0.00659 4.48555 R20 2.06439 -0.00038 0.00000 0.00043 0.00043 2.06482 R21 2.06116 0.00113 0.00000 0.00548 0.00567 2.06683 R22 2.06799 0.00308 0.00000 0.01222 0.01337 2.08135 R23 5.93755 0.00058 0.00000 -0.00725 -0.00744 5.93012 R24 4.47853 0.00044 0.00000 0.03816 0.03945 4.51797 R25 2.83357 -0.00007 0.00000 -0.01015 -0.01152 2.82205 R26 2.58968 -0.00232 0.00000 -0.00738 -0.00680 2.58288 R27 2.11933 -0.00045 0.00000 -0.00059 -0.00059 2.11874 R28 2.11604 -0.00076 0.00000 -0.00180 -0.00180 2.11424 R29 2.12003 -0.00006 0.00000 0.00828 0.00988 2.12991 A1 1.98161 -0.00018 0.00000 0.00097 0.00097 1.98257 A2 1.91428 -0.00004 0.00000 0.00135 0.00134 1.91562 A3 1.90384 0.00006 0.00000 0.00026 0.00026 1.90409 A4 1.89753 0.00023 0.00000 0.00422 0.00421 1.90175 A5 1.90817 0.00002 0.00000 -0.00187 -0.00187 1.90630 A6 1.85410 -0.00009 0.00000 -0.00538 -0.00538 1.84872 A7 1.97694 0.00001 0.00000 0.00003 0.00003 1.97697 A8 1.90630 -0.00000 0.00000 0.00057 0.00057 1.90687 A9 1.90698 -0.00002 0.00000 -0.00118 -0.00118 1.90581 A10 1.90919 0.00000 0.00000 0.00039 0.00038 1.90958 A11 1.90990 -0.00000 0.00000 -0.00013 -0.00013 1.90976 A12 1.85024 0.00001 0.00000 0.00034 0.00034 1.85058 A13 1.94666 -0.00003 0.00000 -0.00022 -0.00022 1.94644 A14 1.93941 0.00001 0.00000 -0.00015 -0.00015 1.93926 A15 1.93915 0.00001 0.00000 0.00022 0.00022 1.93937 A16 1.87949 0.00001 0.00000 0.00002 0.00002 1.87952 A17 1.87994 0.00001 0.00000 0.00008 0.00008 1.88002 A18 1.87612 -0.00000 0.00000 0.00005 0.00005 1.87618 A19 1.91925 -0.00013 0.00000 -0.00206 -0.00206 1.91718 A20 1.89380 0.00011 0.00000 0.00401 0.00402 1.89781 A21 1.96713 0.00012 0.00000 -0.00416 -0.00416 1.96297 A22 1.85413 -0.00001 0.00000 -0.00050 -0.00050 1.85364 A23 1.90961 -0.00023 0.00000 -0.00044 -0.00046 1.90916 A24 1.91646 0.00013 0.00000 0.00341 0.00342 1.91988 A25 2.07173 -0.00158 0.00000 -0.02445 -0.02362 2.04811 A26 1.93062 0.00088 0.00000 0.00396 0.00394 1.93456 A27 1.88813 -0.00085 0.00000 -0.04536 -0.04420 1.84393 A28 1.92581 0.00019 0.00000 0.00489 0.00420 1.93001 A29 1.83118 0.00156 0.00000 0.04278 0.04075 1.87193 A30 1.79204 0.00000 0.00000 0.02579 0.02539 1.81742 A31 2.12761 -0.00149 0.00000 -0.02061 -0.02103 2.10658 A32 1.98427 0.00168 0.00000 0.02890 0.02891 2.01318 A33 1.90508 0.00048 0.00000 0.00469 0.00454 1.90962 A34 1.99379 -0.00057 0.00000 -0.01004 -0.00960 1.98419 A35 1.74345 0.00082 0.00000 0.02370 0.02434 1.76779 A36 1.60793 -0.00067 0.00000 -0.02755 -0.02757 1.58036 A37 1.92699 0.00093 0.00000 0.02314 0.02276 1.94976 A38 1.97146 -0.00168 0.00000 -0.02371 -0.02415 1.94731 A39 1.88037 0.00147 0.00000 0.01941 0.02202 1.90238 A40 1.89619 0.00019 0.00000 0.00105 0.00154 1.89773 A41 1.91116 -0.00115 0.00000 -0.02982 -0.03076 1.88041 A42 1.87643 0.00019 0.00000 0.00866 0.00751 1.88394 A43 1.28540 0.00109 0.00000 0.02979 0.03016 1.31556 A44 1.87815 -0.00003 0.00000 0.10997 0.11698 1.99513 A45 3.08965 0.00224 0.00000 0.00079 -0.00128 3.08837 A46 1.74402 0.00159 0.00000 0.08077 0.08303 1.82704 A47 2.00536 -0.00107 0.00000 -0.00383 -0.00488 2.00049 A48 2.01383 -0.00116 0.00000 -0.03073 -0.03208 1.98175 A49 1.94703 0.00248 0.00000 0.06876 0.07302 2.02005 A50 1.82671 0.00085 0.00000 0.00494 0.00473 1.83144 A51 1.81542 0.00023 0.00000 -0.00749 -0.01018 1.80524 A52 1.83641 -0.00132 0.00000 -0.03533 -0.03542 1.80099 A53 2.07025 -0.00291 0.00000 -0.11389 -0.11269 1.95756 A54 0.76634 -0.00040 0.00000 -0.00605 -0.00627 0.76007 D1 -3.13866 -0.00009 0.00000 0.00045 0.00045 -3.13821 D2 -1.00612 -0.00008 0.00000 0.00138 0.00138 -1.00474 D3 1.01059 -0.00008 0.00000 0.00146 0.00146 1.01204 D4 -1.01210 0.00005 0.00000 0.00756 0.00756 -1.00453 D5 1.12045 0.00006 0.00000 0.00849 0.00849 1.12894 D6 3.13715 0.00006 0.00000 0.00857 0.00857 -3.13747 D7 1.01191 -0.00003 0.00000 0.00200 0.00200 1.01392 D8 -3.13873 -0.00002 0.00000 0.00294 0.00294 -3.13580 D9 -1.12203 -0.00002 0.00000 0.00301 0.00301 -1.11902 D10 -0.99420 -0.00007 0.00000 0.01028 0.01029 -0.98391 D11 1.02692 -0.00009 0.00000 0.01082 0.01083 1.03775 D12 -3.12993 0.00024 0.00000 0.01524 0.01523 -3.11470 D13 -3.13005 -0.00007 0.00000 0.00481 0.00481 -3.12525 D14 -1.10894 -0.00008 0.00000 0.00535 0.00535 -1.10359 D15 1.01740 0.00024 0.00000 0.00976 0.00975 1.02715 D16 1.13601 -0.00010 0.00000 0.00991 0.00991 1.14592 D17 -3.12605 -0.00012 0.00000 0.01045 0.01045 -3.11560 D18 -0.99972 0.00020 0.00000 0.01486 0.01486 -0.98486 D19 3.14116 0.00001 0.00000 0.00141 0.00141 -3.14061 D20 -1.04466 0.00000 0.00000 0.00119 0.00119 -1.04347 D21 1.04341 0.00001 0.00000 0.00130 0.00130 1.04471 D22 1.01023 -0.00000 0.00000 0.00038 0.00038 1.01061 D23 3.10760 -0.00001 0.00000 0.00016 0.00016 3.10775 D24 -1.08752 0.00000 0.00000 0.00027 0.00027 -1.08725 D25 -1.00971 -0.00001 0.00000 -0.00018 -0.00018 -1.00989 D26 1.08766 -0.00002 0.00000 -0.00040 -0.00040 1.08726 D27 -3.10746 -0.00001 0.00000 -0.00029 -0.00029 -3.10774 D28 -3.04271 -0.00056 0.00000 -0.00018 -0.00019 -3.04289 D29 0.98891 -0.00026 0.00000 0.01132 0.01135 1.00026 D30 -0.96125 -0.00025 0.00000 0.00317 0.00315 -0.95810 D31 1.09934 -0.00031 0.00000 0.00564 0.00563 1.10496 D32 -1.15223 -0.00001 0.00000 0.01713 0.01716 -1.13507 D33 -3.10239 -0.00000 0.00000 0.00899 0.00896 -3.09343 D34 -0.92924 -0.00024 0.00000 0.00455 0.00454 -0.92470 D35 3.10238 0.00006 0.00000 0.01605 0.01608 3.11845 D36 1.15222 0.00007 0.00000 0.00790 0.00788 1.16009 D37 0.78253 0.00049 0.00000 0.08422 0.08403 0.86656 D38 -3.00062 -0.00021 0.00000 0.07928 0.07906 -2.92155 D39 -1.23324 -0.00001 0.00000 0.06201 0.06160 -1.17165 D40 3.03631 0.00051 0.00000 0.07237 0.07245 3.10876 D41 -0.74684 -0.00019 0.00000 0.06744 0.06749 -0.67935 D42 1.02053 0.00001 0.00000 0.05017 0.05002 1.07055 D43 -1.32814 0.00136 0.00000 0.12497 0.12480 -1.20334 D44 1.17190 0.00066 0.00000 0.12003 0.11983 1.29174 D45 2.93928 0.00086 0.00000 0.10276 0.10237 3.04164 D46 1.32590 0.00104 0.00000 0.39300 0.39324 1.71914 D47 -2.72965 -0.00040 0.00000 0.36329 0.36320 -2.36644 D48 -0.71586 0.00040 0.00000 0.39509 0.39571 -0.32015 D49 -3.11161 -0.00063 0.00000 -0.04965 -0.04929 3.12229 D50 -0.98454 -0.00088 0.00000 -0.04803 -0.04797 -1.03251 D51 1.08527 -0.00067 0.00000 -0.03867 -0.03896 1.04632 D52 0.67471 -0.00067 0.00000 -0.05761 -0.05737 0.61733 D53 2.80177 -0.00092 0.00000 -0.05599 -0.05605 2.74572 D54 -1.41160 -0.00072 0.00000 -0.04663 -0.04704 -1.45863 D55 -1.01621 -0.00018 0.00000 -0.03568 -0.03561 -1.05182 D56 1.11086 -0.00043 0.00000 -0.03406 -0.03429 1.07657 D57 -3.10251 -0.00022 0.00000 -0.02469 -0.02527 -3.12779 D58 1.82461 -0.00165 0.00000 -0.00940 -0.00913 1.81548 D59 -0.42577 -0.00062 0.00000 -0.00151 -0.00123 -0.42700 D60 -2.43381 0.00000 0.00000 0.01163 0.01185 -2.42197 D61 -0.76699 0.00048 0.00000 0.02606 0.02620 -0.74079 D62 1.37731 0.00068 0.00000 0.04040 0.04003 1.41734 D63 -2.83910 -0.00048 0.00000 0.01040 0.00855 -2.83055 D64 0.42224 -0.00029 0.00000 0.03014 0.02969 0.45193 D65 -1.67409 -0.00163 0.00000 0.00782 0.00726 -1.66682 D66 2.55200 -0.00134 0.00000 0.01788 0.01783 2.56983 D67 0.62799 0.00025 0.00000 -0.01016 -0.01069 0.61730 D68 -2.48179 0.00324 0.00000 0.17452 0.17038 -2.31141 D69 2.55719 0.00101 0.00000 -0.34643 -0.34576 2.21143 D70 2.03290 0.00042 0.00000 -0.06523 -0.06295 1.96994 D71 -2.12192 -0.00028 0.00000 -0.08751 -0.08662 -2.20854 D72 -0.02770 -0.00096 0.00000 -0.10345 -0.10208 -0.12978 D73 1.24043 -0.00051 0.00000 -0.06314 -0.06098 1.17946 D74 -0.93102 -0.00078 0.00000 -0.09302 -0.09217 -1.02318 D75 -2.84691 -0.00132 0.00000 -0.08278 -0.08136 -2.92827 Item Value Threshold Converged? Maximum Force 0.003237 0.000015 NO RMS Force 0.000842 0.000010 NO Maximum Displacement 0.344486 0.000060 NO RMS Displacement 0.077556 0.000040 NO Predicted change in Energy=-2.536489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019454 0.109295 0.151543 2 6 0 0.029695 -0.278819 1.634248 3 6 0 1.441081 -0.222303 2.228418 4 1 0 1.443267 -0.505609 3.287572 5 1 0 2.120022 -0.903211 1.699760 6 1 0 1.861913 0.788123 2.152180 7 1 0 -0.634173 0.386237 2.205399 8 1 0 -0.378062 -1.292726 1.756267 9 6 0 -1.430067 0.059766 -0.449724 10 1 0 -1.861351 -0.943683 -0.309205 11 1 0 -2.076079 0.752127 0.108049 12 6 0 -1.444221 0.415164 -1.939450 13 6 0 -2.739799 0.524469 -2.587116 14 6 0 -3.838914 1.356527 -1.975027 15 1 0 -4.740852 1.351581 -2.591774 16 1 0 -4.097486 1.005934 -0.971808 17 1 0 -3.495008 2.399547 -1.891780 18 1 0 -2.715317 0.564122 -3.671175 19 1 0 -0.784407 -0.253822 -2.506830 20 1 0 0.390224 1.120445 0.018404 21 1 0 0.641337 -0.561811 -0.418532 22 1 0 -0.907008 1.502032 -2.022283 23 8 0 -0.179642 2.800537 -2.144612 24 6 0 -0.947912 3.549527 -2.991327 25 1 0 -1.432032 4.442295 -2.516300 26 1 0 -0.381107 3.959411 -3.864513 27 1 0 -1.811135 3.010158 -3.475348 28 35 0 -3.765480 -1.614693 -2.665811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533447 0.000000 3 C 2.560572 1.532398 0.000000 4 H 3.514589 2.187030 1.096392 0.000000 5 H 2.828339 2.182574 1.097305 1.771224 0.000000 6 H 2.828940 2.182578 1.097211 1.771475 1.769721 7 H 2.161689 1.099651 2.162759 2.506440 3.082846 8 H 2.160879 1.099618 2.162871 2.506330 2.528901 9 C 1.534211 2.566804 3.936432 4.747955 4.260368 10 H 2.171091 2.791972 4.226816 4.904000 4.459699 11 H 2.155187 2.797573 4.220888 4.906839 4.783404 12 C 2.548680 3.927512 5.109056 6.042116 5.261729 13 C 3.882383 5.112268 6.420809 7.284989 6.635770 14 C 4.546005 5.537811 6.931089 7.685306 7.356588 15 H 5.600059 6.578418 7.995477 8.732651 8.400770 16 H 4.323913 5.047350 6.513504 7.150316 7.031324 17 H 4.636799 5.659510 6.943710 7.723483 7.438813 18 H 4.699758 6.032674 7.259429 8.176938 7.374315 19 H 2.789974 4.220416 5.232242 6.212972 5.152942 20 H 1.099085 2.167689 2.791314 3.800054 3.148705 21 H 1.100915 2.160578 2.785893 3.792290 2.605806 22 H 2.730016 4.173615 5.153184 6.144019 5.366722 23 O 3.541295 4.879143 5.557669 6.563006 5.812520 24 C 4.751301 6.083411 6.868750 7.847703 7.158589 25 H 5.280877 6.453883 7.247454 8.150707 7.678977 26 H 5.575204 6.954691 7.611236 8.626533 7.801402 27 H 4.977898 6.349330 7.318378 8.287873 7.586184 28 Br 4.994230 5.888838 7.280145 7.987734 7.362307 6 7 8 9 10 6 H 0.000000 7 H 2.528792 0.000000 8 H 3.082883 1.756766 0.000000 9 C 4.258819 2.791005 2.793268 0.000000 10 H 4.787511 3.098046 2.566739 1.101209 0.000000 11 H 4.437066 2.571352 3.127508 1.099003 1.759539 12 C 5.273619 4.223362 4.208551 1.531597 2.162906 13 C 6.611066 5.236504 5.267350 2.549469 2.848863 14 C 7.060903 5.356098 5.737472 3.132200 3.460734 15 H 8.149791 6.388237 6.703115 4.149514 4.332422 16 H 6.732101 4.740592 5.153673 2.878008 3.039794 17 H 6.902674 5.387455 6.054460 3.437744 4.043583 18 H 7.410309 6.236740 6.194172 3.504852 3.782272 19 H 5.458483 4.757872 4.406635 2.178738 2.542690 20 H 2.613295 2.524163 3.071453 2.158157 3.072058 21 H 3.149713 3.067692 2.510610 2.162879 2.534014 22 H 5.059914 4.380951 4.729471 2.196967 3.134793 23 O 5.165286 4.995802 5.657828 3.456592 4.496225 24 C 6.478899 6.091863 6.805276 4.344036 5.311975 25 H 6.782165 6.275558 7.228841 4.845338 5.836467 26 H 7.161621 7.048082 7.692732 5.288510 6.234715 27 H 7.077980 6.367188 6.923749 4.243162 5.065554 28 Br 7.788076 6.126785 5.579699 3.628913 3.103153 11 12 13 14 15 11 H 0.000000 12 C 2.169110 0.000000 13 C 2.785007 1.452564 0.000000 14 C 2.795011 2.573321 1.508319 0.000000 15 H 3.840495 3.488579 2.165260 1.092655 0.000000 16 H 2.305774 2.885335 2.164335 1.093720 1.776987 17 H 2.954094 2.854081 2.137698 1.101405 1.772103 18 H 3.837513 2.153311 1.085060 2.183414 2.426518 19 H 3.085116 1.097642 2.106120 3.493716 4.270596 20 H 2.495265 2.774130 4.115940 4.681357 5.761457 21 H 3.063996 2.759932 4.161111 5.116184 6.111629 22 H 2.543108 1.215212 2.152624 2.935894 3.878829 23 O 3.587051 2.707629 3.454084 3.937536 4.806668 24 C 4.324851 3.343201 3.539098 3.768289 4.401931 25 H 4.573767 4.068254 4.130936 3.950699 4.528410 26 H 5.379671 4.171063 4.358211 4.722457 5.237177 27 H 4.243776 3.037697 2.798218 3.016180 3.480635 28 Br 4.018733 3.167991 2.373653 3.051348 3.123398 16 17 18 19 20 16 H 0.000000 17 H 1.775242 0.000000 18 H 3.064666 2.672631 0.000000 19 H 3.862612 3.842657 2.398572 0.000000 20 H 4.597083 4.514414 4.854572 3.105668 0.000000 21 H 5.021990 5.296174 4.807758 2.547271 1.756120 22 H 3.395403 2.742319 2.620783 1.825607 2.448024 23 O 4.466046 3.349085 3.709662 3.134653 2.797515 24 C 4.524172 3.003191 3.535329 3.837568 4.092618 25 H 4.615049 2.969632 4.245090 4.740572 4.558512 26 H 5.558979 4.002654 4.124791 4.444917 4.871522 27 H 3.938531 2.390808 2.615145 3.556088 4.541288 28 Br 3.138083 4.097122 2.619320 3.280860 5.652952 21 22 23 24 25 21 H 0.000000 22 H 3.037900 0.000000 23 O 3.867653 1.493365 0.000000 24 C 5.103733 2.265602 1.366804 0.000000 25 H 5.808664 3.027350 2.098095 1.121186 0.000000 26 H 5.775953 3.115943 2.083660 1.118807 1.776317 27 H 5.302613 2.281072 2.115791 1.127097 1.764798 28 Br 5.057555 4.277729 5.711754 5.891843 6.492645 26 27 28 26 H 0.000000 27 H 1.759975 0.000000 28 Br 6.630348 5.085672 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 -2.372430 -0.627107 0.254873 2 6 0 -3.226811 -1.669021 -0.477185 3 6 0 -4.654777 -1.772919 0.069040 4 1 0 -5.239142 -2.525532 -0.473331 5 1 0 -4.652708 -2.053342 1.129906 6 1 0 -5.181948 -0.814578 -0.017823 7 1 0 -3.262253 -1.421331 -1.547991 8 1 0 -2.736790 -2.651035 -0.408717 9 6 0 -0.942456 -0.513644 -0.289281 10 1 0 -0.449201 -1.497510 -0.252298 11 1 0 -0.989929 -0.234061 -1.351065 12 6 0 -0.101124 0.506249 0.483875 13 6 0 1.231119 0.791279 -0.019941 14 6 0 1.449127 1.125291 -1.474566 15 1 0 2.500468 1.331997 -1.688690 16 1 0 1.110002 0.316508 -2.128084 17 1 0 0.871591 2.028962 -1.725412 18 1 0 1.874552 1.345259 0.655674 19 1 0 -0.063995 0.252953 1.551245 20 1 0 -2.856264 0.357980 0.195746 21 1 0 -2.333803 -0.880880 1.325444 22 1 0 -0.730261 1.545280 0.447243 23 8 0 -1.530762 2.805664 0.474998 24 6 0 -0.631975 3.793373 0.183855 25 1 0 -0.800162 4.302517 -0.800800 26 1 0 -0.617084 4.620374 0.937231 27 1 0 0.447454 3.473216 0.132059 28 35 0 2.595758 -1.135517 0.223876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7809035 0.3995368 0.2832873 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 783.2899280662 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999765 -0.004800 0.001535 -0.021100 Ang= -2.49 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= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 475. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1726 506. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 2116 2114. Error on total polarization charges = 0.01253 SCF Done: E(RB3LYP) = -2962.69608840 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514183 0.000073259 0.000019301 2 6 0.000028490 -0.000096212 -0.000141089 3 6 -0.000051540 -0.000029452 0.000037941 4 1 0.000030280 0.000009819 0.000035189 5 1 0.000012537 0.000004740 0.000001310 6 1 0.000005013 0.000014983 -0.000014669 7 1 0.000014110 0.000053558 0.000032739 8 1 -0.000055700 -0.000018101 0.000120174 9 6 0.000937183 -0.000455787 0.000429996 10 1 -0.000205075 0.000117118 -0.000136495 11 1 0.000391837 0.000195698 -0.000018075 12 6 -0.002238254 -0.002569934 0.001213828 13 6 0.001128194 0.000906956 -0.001435621 14 6 -0.001143675 0.001175677 0.002179510 15 1 -0.000061902 -0.001110379 0.000125472 16 1 -0.000605331 0.000895432 -0.000360015 17 1 0.000018583 -0.002316396 0.000512612 18 1 0.001564280 0.000644812 -0.000726317 19 1 0.000156156 -0.000094852 0.000193719 20 1 -0.000706008 -0.000135236 0.000103958 21 1 -0.000013651 -0.000339700 0.000109626 22 1 -0.001407194 0.002946083 -0.004098947 23 8 -0.002377174 -0.000686663 0.000564820 24 6 0.001799628 0.001525534 -0.001311632 25 1 -0.000066868 0.000262017 -0.000210473 26 1 -0.000276711 0.001095503 -0.000371282 27 1 0.002553138 -0.002842490 0.002562653 28 35 0.000055473 0.000774012 0.000581765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098947 RMS 0.001110954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238583 RMS 0.000685109 Search for a saddle point. Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04895 -0.00083 0.00090 0.00202 0.00215 Eigenvalues --- 0.00263 0.00326 0.00442 0.00658 0.00704 Eigenvalues --- 0.01215 0.01490 0.01867 0.02394 0.02733 Eigenvalues --- 0.03113 0.03256 0.03626 0.03927 0.03968 Eigenvalues --- 0.03992 0.04031 0.04075 0.04398 0.04708 Eigenvalues --- 0.04720 0.04732 0.05540 0.05847 0.06564 Eigenvalues --- 0.06703 0.07084 0.07306 0.07410 0.07497 Eigenvalues --- 0.07972 0.08236 0.08540 0.09892 0.10902 Eigenvalues --- 0.11345 0.11808 0.12485 0.12650 0.13108 Eigenvalues --- 0.13468 0.13607 0.13966 0.14511 0.16121 Eigenvalues --- 0.16587 0.19272 0.19932 0.22427 0.22794 Eigenvalues --- 0.26113 0.27282 0.27574 0.27769 0.28399 Eigenvalues --- 0.29397 0.30925 0.31203 0.32091 0.32231 Eigenvalues --- 0.32401 0.32849 0.33232 0.33306 0.33326 Eigenvalues --- 0.33438 0.33515 0.33701 0.33784 0.34475 Eigenvalues --- 0.35178 0.38072 0.41679 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71849 -0.46591 -0.38992 0.11534 0.10340 A35 D61 D63 R26 D52 1 0.08868 0.07896 0.07358 -0.06070 0.05936 RFO step: Lambda0=2.742298323D-05 Lambda=-1.63923565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.06488778 RMS(Int)= 0.02249193 Iteration 2 RMS(Cart)= 0.04382151 RMS(Int)= 0.00724241 Iteration 3 RMS(Cart)= 0.01099107 RMS(Int)= 0.00438581 Iteration 4 RMS(Cart)= 0.00322759 RMS(Int)= 0.00400108 Iteration 5 RMS(Cart)= 0.00024305 RMS(Int)= 0.00399773 Iteration 6 RMS(Cart)= 0.00000408 RMS(Int)= 0.00399773 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00399773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 0.00007 0.00000 0.00062 0.00062 2.89842 R2 2.89924 -0.00009 0.00000 -0.00078 -0.00078 2.89846 R3 2.07697 -0.00040 0.00000 -0.00053 -0.00053 2.07644 R4 2.08043 0.00014 0.00000 0.00000 0.00000 2.08043 R5 2.89581 0.00003 0.00000 0.00011 0.00011 2.89592 R6 2.07804 0.00004 0.00000 0.00002 0.00002 2.07806 R7 2.07798 0.00005 0.00000 0.00005 0.00005 2.07802 R8 2.07188 0.00003 0.00000 0.00003 0.00003 2.07191 R9 2.07361 0.00001 0.00000 0.00003 0.00003 2.07364 R10 2.07343 0.00002 0.00000 0.00006 0.00006 2.07349 R11 2.08098 -0.00004 0.00000 -0.00122 -0.00122 2.07976 R12 2.07681 -0.00012 0.00000 -0.00086 -0.00086 2.07596 R13 2.89430 0.00069 0.00000 0.00486 0.00486 2.89916 R14 2.74495 -0.00212 0.00000 0.00501 0.00559 2.75054 R15 2.07424 0.00005 0.00000 0.00001 0.00001 2.07425 R16 2.29642 0.00177 0.00000 -0.01351 -0.01386 2.28256 R17 2.85031 0.00042 0.00000 0.01381 0.01775 2.86807 R18 2.05047 0.00078 0.00000 0.00115 0.00115 2.05161 R19 4.48555 -0.00052 0.00000 -0.01541 -0.01513 4.47043 R20 2.06482 -0.00002 0.00000 0.00035 0.00035 2.06517 R21 2.06683 -0.00056 0.00000 -0.00034 0.00077 2.06761 R22 2.08135 -0.00181 0.00000 -0.00220 -0.00133 2.08003 R23 5.93012 -0.00015 0.00000 0.11406 0.11373 6.04385 R24 4.51797 0.00126 0.00000 0.09577 0.09121 4.60918 R25 2.82205 -0.00052 0.00000 0.03785 0.03753 2.85958 R26 2.58288 -0.00220 0.00000 -0.01909 -0.01783 2.56505 R27 2.11874 0.00015 0.00000 0.00222 0.00222 2.12095 R28 2.11424 0.00055 0.00000 0.00299 0.00299 2.11722 R29 2.12991 -0.00092 0.00000 -0.00817 -0.00664 2.12327 A1 1.98257 0.00021 0.00000 -0.00122 -0.00123 1.98134 A2 1.91562 0.00006 0.00000 -0.00431 -0.00432 1.91130 A3 1.90409 -0.00019 0.00000 -0.00068 -0.00067 1.90342 A4 1.90175 -0.00039 0.00000 -0.00209 -0.00211 1.89964 A5 1.90630 0.00005 0.00000 0.00265 0.00265 1.90895 A6 1.84872 0.00025 0.00000 0.00623 0.00623 1.85495 A7 1.97697 -0.00002 0.00000 -0.00036 -0.00036 1.97661 A8 1.90687 -0.00001 0.00000 -0.00031 -0.00031 1.90656 A9 1.90581 0.00009 0.00000 0.00086 0.00086 1.90666 A10 1.90958 -0.00001 0.00000 -0.00030 -0.00030 1.90928 A11 1.90976 -0.00003 0.00000 0.00013 0.00013 1.90990 A12 1.85058 -0.00002 0.00000 -0.00000 -0.00000 1.85058 A13 1.94644 0.00006 0.00000 0.00027 0.00027 1.94671 A14 1.93926 0.00001 0.00000 0.00013 0.00013 1.93940 A15 1.93937 -0.00002 0.00000 -0.00013 -0.00013 1.93924 A16 1.87952 -0.00002 0.00000 0.00000 0.00000 1.87952 A17 1.88002 -0.00001 0.00000 -0.00010 -0.00010 1.87992 A18 1.87618 -0.00001 0.00000 -0.00020 -0.00020 1.87598 A19 1.91718 -0.00015 0.00000 0.00237 0.00237 1.91956 A20 1.89781 -0.00030 0.00000 -0.00408 -0.00409 1.89373 A21 1.96297 0.00075 0.00000 0.00352 0.00352 1.96649 A22 1.85364 0.00019 0.00000 0.00212 0.00212 1.85575 A23 1.90916 -0.00032 0.00000 -0.00578 -0.00578 1.90337 A24 1.91988 -0.00020 0.00000 0.00182 0.00183 1.92170 A25 2.04811 0.00085 0.00000 -0.00020 0.00569 2.05380 A26 1.93456 -0.00069 0.00000 -0.01206 -0.01402 1.92054 A27 1.84393 0.00050 0.00000 0.00014 0.00667 1.85060 A28 1.93001 0.00007 0.00000 0.00575 0.00479 1.93480 A29 1.87193 -0.00106 0.00000 -0.01400 -0.02455 1.84738 A30 1.81742 0.00028 0.00000 0.02312 0.02366 1.84109 A31 2.10658 0.00009 0.00000 -0.00377 0.00101 2.10759 A32 2.01318 -0.00081 0.00000 -0.00851 -0.01429 1.99888 A33 1.90962 -0.00002 0.00000 0.00105 0.00300 1.91262 A34 1.98419 0.00082 0.00000 0.00223 0.00249 1.98668 A35 1.76779 -0.00064 0.00000 0.01001 0.00743 1.77522 A36 1.58036 0.00064 0.00000 0.00561 0.00643 1.58679 A37 1.94976 -0.00060 0.00000 -0.00566 -0.01002 1.93974 A38 1.94731 0.00138 0.00000 0.01739 0.02103 1.96833 A39 1.90238 -0.00124 0.00000 -0.00526 -0.00433 1.89805 A40 1.89773 -0.00045 0.00000 -0.00506 -0.00404 1.89369 A41 1.88041 0.00079 0.00000 0.00243 0.00610 1.88651 A42 1.88394 0.00014 0.00000 -0.00427 -0.00916 1.87478 A43 1.31556 -0.00067 0.00000 -0.04363 -0.04481 1.27075 A44 1.99513 0.00010 0.00000 -0.11385 -0.11434 1.88079 A45 3.08837 -0.00152 0.00000 0.03712 0.04676 3.13513 A46 1.82704 0.00016 0.00000 -0.06180 -0.08120 1.74585 A47 2.00049 0.00100 0.00000 0.01276 0.00909 2.00958 A48 1.98175 0.00135 0.00000 0.02398 0.03258 2.01432 A49 2.02005 -0.00323 0.00000 -0.05905 -0.06976 1.95029 A50 1.83144 -0.00071 0.00000 -0.00361 -0.00406 1.82738 A51 1.80524 0.00051 0.00000 0.01759 0.02327 1.82850 A52 1.80099 0.00119 0.00000 0.01149 0.01240 1.81339 A53 1.95756 0.00209 0.00000 -0.18314 -0.19166 1.76590 A54 0.76007 0.00043 0.00000 -0.00866 -0.00688 0.75320 D1 -3.13821 0.00012 0.00000 -0.00030 -0.00030 -3.13851 D2 -1.00474 0.00009 0.00000 -0.00115 -0.00115 -1.00589 D3 1.01204 0.00011 0.00000 -0.00085 -0.00085 1.01119 D4 -1.00453 -0.00018 0.00000 -0.00707 -0.00707 -1.01160 D5 1.12894 -0.00022 0.00000 -0.00792 -0.00792 1.12102 D6 -3.13747 -0.00020 0.00000 -0.00762 -0.00762 3.13810 D7 1.01392 0.00005 0.00000 -0.00238 -0.00238 1.01154 D8 -3.13580 0.00002 0.00000 -0.00323 -0.00323 -3.13903 D9 -1.11902 0.00004 0.00000 -0.00293 -0.00293 -1.12195 D10 -0.98391 -0.00000 0.00000 0.00300 0.00300 -0.98091 D11 1.03775 -0.00003 0.00000 0.00453 0.00453 1.04228 D12 -3.11470 -0.00000 0.00000 0.00630 0.00630 -3.10840 D13 -3.12525 0.00005 0.00000 0.01095 0.01095 -3.11430 D14 -1.10359 0.00002 0.00000 0.01248 0.01248 -1.09111 D15 1.02715 0.00005 0.00000 0.01425 0.01425 1.04140 D16 1.14592 -0.00006 0.00000 0.00323 0.00324 1.14916 D17 -3.11560 -0.00009 0.00000 0.00477 0.00477 -3.11084 D18 -0.98486 -0.00006 0.00000 0.00654 0.00653 -0.97833 D19 -3.14061 -0.00005 0.00000 -0.00164 -0.00164 3.14093 D20 -1.04347 -0.00003 0.00000 -0.00137 -0.00137 -1.04484 D21 1.04471 -0.00005 0.00000 -0.00161 -0.00161 1.04310 D22 1.01061 -0.00001 0.00000 -0.00078 -0.00078 1.00983 D23 3.10775 0.00001 0.00000 -0.00051 -0.00051 3.10725 D24 -1.08725 -0.00001 0.00000 -0.00075 -0.00075 -1.08800 D25 -1.00989 0.00003 0.00000 -0.00069 -0.00069 -1.01057 D26 1.08726 0.00005 0.00000 -0.00041 -0.00041 1.08685 D27 -3.10774 0.00003 0.00000 -0.00066 -0.00066 -3.10840 D28 -3.04289 0.00007 0.00000 -0.02449 -0.02216 -3.06505 D29 1.00026 -0.00012 0.00000 -0.02099 -0.02064 0.97962 D30 -0.95810 -0.00039 0.00000 -0.04246 -0.04516 -1.00326 D31 1.10496 -0.00002 0.00000 -0.02579 -0.02345 1.08152 D32 -1.13507 -0.00021 0.00000 -0.02228 -0.02192 -1.15699 D33 -3.09343 -0.00048 0.00000 -0.04375 -0.04645 -3.13987 D34 -0.92470 0.00006 0.00000 -0.02603 -0.02369 -0.94839 D35 3.11845 -0.00014 0.00000 -0.02253 -0.02217 3.09628 D36 1.16009 -0.00041 0.00000 -0.04400 -0.04669 1.11340 D37 0.86656 -0.00024 0.00000 0.07225 0.07253 0.93909 D38 -2.92155 0.00020 0.00000 0.05695 0.05627 -2.86528 D39 -1.17165 0.00059 0.00000 0.06043 0.05918 -1.11247 D40 3.10876 -0.00041 0.00000 0.06027 0.06205 -3.11238 D41 -0.67935 0.00003 0.00000 0.04496 0.04579 -0.63356 D42 1.07055 0.00042 0.00000 0.04845 0.04869 1.11925 D43 -1.20334 -0.00062 0.00000 0.08281 0.07891 -1.12443 D44 1.29174 -0.00018 0.00000 0.06751 0.06265 1.35439 D45 3.04164 0.00021 0.00000 0.07099 0.06556 3.10720 D46 1.71914 -0.00076 0.00000 0.19334 0.19516 1.91430 D47 -2.36644 -0.00007 0.00000 0.18519 0.19186 -2.17458 D48 -0.32015 -0.00033 0.00000 0.19661 0.19738 -0.12278 D49 3.12229 0.00040 0.00000 0.03951 0.03451 -3.12639 D50 -1.03251 0.00037 0.00000 0.04137 0.03708 -0.99543 D51 1.04632 0.00059 0.00000 0.04337 0.03584 1.08216 D52 0.61733 0.00051 0.00000 0.05821 0.05639 0.67373 D53 2.74572 0.00048 0.00000 0.06007 0.05896 2.80468 D54 -1.45863 0.00071 0.00000 0.06207 0.05772 -1.40092 D55 -1.05182 -0.00011 0.00000 0.04678 0.04511 -1.00671 D56 1.07657 -0.00014 0.00000 0.04864 0.04768 1.12425 D57 -3.12779 0.00009 0.00000 0.05064 0.04643 -3.08135 D58 1.81548 0.00030 0.00000 -0.00194 0.00543 1.82091 D59 -0.42700 0.00060 0.00000 -0.00411 -0.00198 -0.42898 D60 -2.42197 -0.00033 0.00000 -0.00866 -0.00680 -2.42877 D61 -0.74079 -0.00013 0.00000 -0.01182 -0.01216 -0.75295 D62 1.41734 -0.00029 0.00000 -0.01089 -0.01361 1.40373 D63 -2.83055 0.00048 0.00000 -0.01302 -0.01346 -2.84401 D64 0.45193 -0.00083 0.00000 -0.08110 -0.09355 0.35838 D65 -1.66682 0.00015 0.00000 -0.07263 -0.08254 -1.74936 D66 2.56983 0.00019 0.00000 -0.06571 -0.07616 2.49367 D67 0.61730 -0.00042 0.00000 0.01664 0.01547 0.63277 D68 -2.31141 -0.00324 0.00000 -0.26047 -0.25218 -2.56359 D69 2.21143 -0.00092 0.00000 -0.44102 -0.43191 1.77953 D70 1.96994 -0.00027 0.00000 0.00273 -0.00573 1.96422 D71 -2.20854 0.00062 0.00000 0.02673 0.02289 -2.18565 D72 -0.12978 0.00083 0.00000 0.01598 0.01081 -0.11897 D73 1.17946 0.00024 0.00000 0.13972 0.12513 1.30459 D74 -1.02318 0.00065 0.00000 0.14805 0.14056 -0.88263 D75 -2.92827 0.00085 0.00000 0.14229 0.13262 -2.79565 Item Value Threshold Converged? Maximum Force 0.003239 0.000015 NO RMS Force 0.000685 0.000010 NO Maximum Displacement 0.579370 0.000060 NO RMS Displacement 0.113567 0.000040 NO Predicted change in Energy=-1.329626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001077 0.113217 0.177915 2 6 0 0.047110 -0.338273 1.643010 3 6 0 1.455345 -0.293866 2.245768 4 1 0 1.455773 -0.621007 3.292233 5 1 0 2.143021 -0.945763 1.692371 6 1 0 1.867083 0.722688 2.213649 7 1 0 -0.625287 0.295843 2.238862 8 1 0 -0.351695 -1.360150 1.720052 9 6 0 -1.406421 0.075279 -0.430407 10 1 0 -1.830943 -0.935470 -0.333416 11 1 0 -2.056702 0.740712 0.153667 12 6 0 -1.423048 0.485806 -1.908534 13 6 0 -2.716614 0.582561 -2.568738 14 6 0 -3.824065 1.440130 -1.984285 15 1 0 -4.728201 1.386817 -2.595839 16 1 0 -4.081446 1.158540 -0.958819 17 1 0 -3.486800 2.487683 -1.963509 18 1 0 -2.668464 0.607481 -3.653051 19 1 0 -0.737579 -0.150288 -2.483286 20 1 0 0.395442 1.135573 0.096417 21 1 0 0.673075 -0.525085 -0.416230 22 1 0 -0.946743 1.594953 -1.952067 23 8 0 -0.342074 2.980867 -2.010974 24 6 0 -1.027086 3.493049 -3.064955 25 1 0 -1.738621 4.323652 -2.812949 26 1 0 -0.396068 3.901484 -3.895775 27 1 0 -1.662532 2.713948 -3.566606 28 35 0 -3.739503 -1.549760 -2.625280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533776 0.000000 3 C 2.560591 1.532454 0.000000 4 H 3.514855 2.187283 1.096408 0.000000 5 H 2.828947 2.182733 1.097322 1.771253 0.000000 6 H 2.828011 2.182561 1.097243 1.771450 1.769633 7 H 2.161756 1.099663 2.162598 2.506195 3.082817 8 H 2.161816 1.099643 2.163038 2.506996 2.529049 9 C 1.533800 2.565703 3.935464 4.747106 4.259958 10 H 2.171981 2.791055 4.226527 4.903746 4.460527 11 H 2.151463 2.794347 4.216837 4.903301 4.780113 12 C 2.553473 3.931150 5.113830 6.046538 5.266190 13 C 3.892329 5.121027 6.430616 7.294406 6.641450 14 C 4.589937 5.595175 6.983714 7.743812 7.403810 15 H 5.628662 6.614179 8.031319 8.771675 8.428722 16 H 4.364843 5.104404 6.560100 7.204098 7.085258 17 H 4.731709 5.786322 7.062565 7.855941 7.539820 18 H 4.695428 6.026363 7.253571 8.170403 7.357750 19 H 2.774353 4.204449 5.214736 6.195885 5.134855 20 H 1.098807 2.164603 2.790412 3.797778 3.151676 21 H 1.100917 2.160371 2.784177 3.791374 2.604593 22 H 2.762377 4.201153 5.192252 6.179421 5.411451 23 O 3.623865 4.951742 5.663430 6.658059 5.942127 24 C 4.795475 6.164240 6.979037 7.968932 7.237732 25 H 5.449731 6.691632 7.557347 8.480982 7.945551 26 H 5.577063 6.989284 7.664675 8.691933 7.821135 27 H 4.853126 6.275271 7.249261 8.239504 7.452017 28 Br 4.961384 5.833047 7.231239 7.929088 7.321953 6 7 8 9 10 6 H 0.000000 7 H 2.528783 0.000000 8 H 3.082990 1.756795 0.000000 9 C 4.257464 2.789949 2.792378 0.000000 10 H 4.786693 3.096184 2.566176 1.100563 0.000000 11 H 4.431698 2.568054 3.126378 1.098549 1.760058 12 C 5.279533 4.227695 4.209750 1.534167 2.160416 13 C 6.625793 5.250607 5.268841 2.558593 2.843500 14 C 7.108203 5.420014 5.798365 3.181566 3.513030 15 H 8.189629 6.434164 6.732500 4.176536 4.348066 16 H 6.755703 4.786904 5.237480 2.934014 3.137000 17 H 7.016261 5.536456 6.180884 3.535262 4.137275 18 H 7.416376 6.243904 6.173267 3.501632 3.755278 19 H 5.441282 4.744505 4.390982 2.170839 2.536512 20 H 2.611298 2.517361 3.069697 2.156032 3.070955 21 H 3.146244 3.067439 2.512208 2.164472 2.538775 22 H 5.102122 4.399421 4.750913 2.199127 3.131274 23 O 5.275148 5.034945 5.724079 3.474690 4.513161 24 C 6.626822 6.205968 6.848794 4.331961 5.264908 25 H 7.157844 6.556185 7.401167 4.882165 5.815063 26 H 7.249252 7.119478 7.695732 5.260175 6.176195 27 H 7.059366 6.373898 6.801862 4.106570 4.878537 28 Br 7.746810 6.063371 5.513176 3.591865 3.045093 11 12 13 14 15 11 H 0.000000 12 C 2.172364 0.000000 13 C 2.805705 1.455521 0.000000 14 C 2.860698 2.584831 1.517715 0.000000 15 H 3.887691 3.494029 2.166575 1.092841 0.000000 16 H 2.347721 2.902001 2.187775 1.094130 1.774891 17 H 3.095080 2.875692 2.142191 1.100703 1.775620 18 H 3.857862 2.146906 1.085668 2.193968 2.442862 19 H 3.080176 1.097645 2.112096 3.507824 4.277900 20 H 2.484392 2.783690 4.134460 4.714479 5.793365 21 H 3.062468 2.764526 4.165352 5.152197 6.130241 22 H 2.529001 1.207877 2.130179 2.881664 3.841508 23 O 3.555828 2.721089 3.420733 3.807735 4.703315 24 C 4.358324 3.246167 3.401717 3.633925 4.284219 25 H 4.662557 3.955579 3.874515 3.653828 4.196394 26 H 5.398719 4.082973 4.261598 4.632842 5.175013 27 H 4.229593 2.787682 2.578690 2.966240 3.478792 28 Br 3.975000 3.165946 2.365648 3.058998 3.098689 16 17 18 19 20 16 H 0.000000 17 H 1.769076 0.000000 18 H 3.091775 2.656950 0.000000 19 H 3.901087 3.845423 2.381362 0.000000 20 H 4.599628 4.598184 4.870822 3.097102 0.000000 21 H 5.072915 5.364271 4.788069 2.530442 1.760020 22 H 3.317131 2.692394 2.613957 1.836249 2.491741 23 O 4.290782 3.183517 3.706949 3.191180 2.896573 24 C 4.383475 2.876479 3.371421 3.700818 4.192320 25 H 4.352535 2.673660 3.921773 4.596401 4.814819 26 H 5.452657 3.909617 4.009134 4.304488 4.920808 27 H 3.882138 2.439072 2.335931 3.198901 4.488236 28 Br 3.198266 4.099116 2.618612 3.315152 5.631733 21 22 23 24 25 21 H 0.000000 22 H 3.078501 0.000000 23 O 3.983143 1.513226 0.000000 24 C 5.104085 2.201759 1.357368 0.000000 25 H 5.922059 2.968835 2.096802 1.122359 0.000000 26 H 5.731039 3.066159 2.098315 1.120387 1.775722 27 H 5.086380 2.090751 2.057874 1.123585 1.779027 28 Br 5.039912 4.259336 5.696181 5.742860 6.207714 26 27 28 26 H 0.000000 27 H 1.767067 0.000000 28 Br 6.519876 4.835195 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 -2.414394 -0.529823 0.258583 2 6 0 -3.292392 -1.562383 -0.459335 3 6 0 -4.727083 -1.613819 0.076791 4 1 0 -5.329283 -2.359420 -0.455700 5 1 0 -4.741701 -1.873143 1.142930 6 1 0 -5.225078 -0.642286 -0.033054 7 1 0 -3.312510 -1.335492 -1.535149 8 1 0 -2.831618 -2.556575 -0.367233 9 6 0 -0.978046 -0.470109 -0.276098 10 1 0 -0.513446 -1.466113 -0.218132 11 1 0 -1.013544 -0.207472 -1.342199 12 6 0 -0.104724 0.535067 0.485873 13 6 0 1.252379 0.751320 0.006240 14 6 0 1.513261 1.130163 -1.440092 15 1 0 2.583622 1.238351 -1.632246 16 1 0 1.105072 0.403202 -2.148632 17 1 0 1.029730 2.097464 -1.645214 18 1 0 1.906896 1.249278 0.714986 19 1 0 -0.107362 0.298844 1.557794 20 1 0 -2.869136 0.466192 0.166163 21 1 0 -2.394192 -0.761240 1.334713 22 1 0 -0.662600 1.602040 0.389376 23 8 0 -1.363807 2.938360 0.277976 24 6 0 -0.290912 3.769782 0.286985 25 1 0 -0.103203 4.316432 -0.675112 26 1 0 -0.309965 4.570812 1.070090 27 1 0 0.664186 3.214603 0.491945 28 35 0 2.493887 -1.252101 0.209348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7700907 0.4095500 0.2855723 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 785.7048207268 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999670 -0.002121 0.001112 0.025562 Ang= -2.94 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= 13267827. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1461 458. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2098 1945. Error on total polarization charges = 0.01236 SCF Done: E(RB3LYP) = -2962.69652627 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045086 0.000012963 0.000181361 2 6 -0.000006281 -0.000082584 -0.000000780 3 6 0.000000859 -0.000004697 -0.000006285 4 1 -0.000007107 0.000005350 0.000004589 5 1 -0.000005893 -0.000001638 0.000008209 6 1 -0.000007137 0.000003561 0.000003319 7 1 0.000011110 0.000012103 0.000002237 8 1 -0.000024711 0.000007039 0.000020907 9 6 0.000185616 0.000458319 -0.000411262 10 1 -0.000166041 0.000034271 0.000048613 11 1 -0.000383318 0.000280254 -0.000069363 12 6 -0.000536928 -0.001108985 0.002642134 13 6 -0.001814562 0.001727177 0.000315394 14 6 0.001661633 -0.001228552 -0.000652816 15 1 0.000063057 -0.000321617 0.000249511 16 1 0.000867644 -0.001030761 -0.000798626 17 1 0.000304518 -0.001642772 -0.000097526 18 1 -0.000243297 0.000834292 0.000024247 19 1 -0.000427149 0.000078423 -0.000691937 20 1 0.000368116 -0.000161312 -0.000150192 21 1 0.000031897 0.000062946 -0.000032929 22 1 -0.000082572 -0.000393505 -0.000100780 23 8 0.002822736 0.000664136 0.004090002 24 6 -0.000735497 -0.001177779 -0.002423914 25 1 -0.000550708 -0.000453670 -0.000370087 26 1 0.001184957 0.000001724 0.000482519 27 1 -0.002672694 0.002508533 -0.002932219 28 35 0.000206839 0.000916783 0.000665674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004090002 RMS 0.001012318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267127 RMS 0.000667065 Search for a saddle point. Step number 38 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04895 -0.00160 0.00159 0.00214 0.00246 Eigenvalues --- 0.00266 0.00326 0.00493 0.00667 0.00796 Eigenvalues --- 0.01202 0.01491 0.01946 0.02386 0.02748 Eigenvalues --- 0.03131 0.03258 0.03624 0.03910 0.03966 Eigenvalues --- 0.03993 0.04030 0.04076 0.04382 0.04707 Eigenvalues --- 0.04720 0.04734 0.05449 0.05838 0.06552 Eigenvalues --- 0.06698 0.07084 0.07294 0.07401 0.07475 Eigenvalues --- 0.07617 0.08193 0.08476 0.09885 0.10867 Eigenvalues --- 0.11312 0.11807 0.12485 0.12628 0.13080 Eigenvalues --- 0.13468 0.13603 0.13820 0.14430 0.16121 Eigenvalues --- 0.16585 0.19243 0.19928 0.22265 0.22745 Eigenvalues --- 0.26045 0.27282 0.27569 0.27771 0.28396 Eigenvalues --- 0.29388 0.30906 0.31064 0.32085 0.32229 Eigenvalues --- 0.32398 0.32847 0.33231 0.33306 0.33326 Eigenvalues --- 0.33431 0.33514 0.33701 0.33789 0.34475 Eigenvalues --- 0.35178 0.37733 0.41416 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71962 0.46513 0.38933 -0.11492 -0.10330 A35 D61 D63 R26 D52 1 -0.08841 -0.07976 -0.07341 0.06030 -0.05960 RFO step: Lambda0=7.999045602D-07 Lambda=-2.27277890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04863341 RMS(Int)= 0.02113796 Iteration 2 RMS(Cart)= 0.01737812 RMS(Int)= 0.00404536 Iteration 3 RMS(Cart)= 0.00035156 RMS(Int)= 0.00138024 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00137881 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00137881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00005 0.00000 -0.00014 -0.00014 2.89827 R2 2.89846 0.00028 0.00000 0.00046 0.00046 2.89892 R3 2.07644 -0.00001 0.00000 0.00058 0.00058 2.07702 R4 2.08043 0.00000 0.00000 -0.00020 -0.00020 2.08023 R5 2.89592 -0.00002 0.00000 -0.00003 -0.00003 2.89589 R6 2.07806 -0.00000 0.00000 -0.00010 -0.00010 2.07796 R7 2.07802 0.00001 0.00000 -0.00009 -0.00009 2.07794 R8 2.07191 0.00000 0.00000 -0.00004 -0.00004 2.07187 R9 2.07364 -0.00000 0.00000 -0.00003 -0.00003 2.07361 R10 2.07349 -0.00001 0.00000 -0.00001 -0.00001 2.07348 R11 2.07976 0.00004 0.00000 0.00011 0.00011 2.07988 R12 2.07596 0.00036 0.00000 0.00099 0.00099 2.07694 R13 2.89916 -0.00056 0.00000 -0.00382 -0.00382 2.89533 R14 2.75054 0.00027 0.00000 -0.01604 -0.01733 2.73321 R15 2.07425 0.00005 0.00000 -0.00029 -0.00029 2.07395 R16 2.28256 0.00038 0.00000 0.00316 0.00359 2.28615 R17 2.86807 -0.00314 0.00000 -0.03212 -0.03492 2.83314 R18 2.05161 -0.00002 0.00000 0.00050 0.00050 2.05212 R19 4.47043 0.00001 0.00000 0.00352 0.00380 4.47423 R20 2.06517 -0.00018 0.00000 -0.00105 -0.00105 2.06412 R21 2.06761 -0.00031 0.00000 -0.00418 -0.00442 2.06318 R22 2.08003 -0.00072 0.00000 -0.00212 -0.00273 2.07729 R23 6.04385 -0.00141 0.00000 0.01863 0.01840 6.06225 R24 4.60918 0.00032 0.00000 0.11159 0.11408 4.72325 R25 2.85958 0.00077 0.00000 0.02458 0.02499 2.88457 R26 2.56505 0.00427 0.00000 0.02541 0.02544 2.59050 R27 2.12095 -0.00007 0.00000 0.00058 0.00058 2.12153 R28 2.11722 0.00031 0.00000 0.00049 0.00049 2.11772 R29 2.12327 0.00095 0.00000 0.01989 0.01958 2.14285 A1 1.98134 -0.00024 0.00000 0.00144 0.00144 1.98279 A2 1.91130 0.00004 0.00000 -0.00059 -0.00059 1.91071 A3 1.90342 0.00011 0.00000 0.00072 0.00072 1.90414 A4 1.89964 0.00030 0.00000 -0.00196 -0.00196 1.89767 A5 1.90895 -0.00003 0.00000 -0.00013 -0.00013 1.90882 A6 1.85495 -0.00017 0.00000 0.00046 0.00045 1.85541 A7 1.97661 0.00004 0.00000 -0.00008 -0.00008 1.97653 A8 1.90656 -0.00002 0.00000 -0.00026 -0.00026 1.90630 A9 1.90666 0.00000 0.00000 -0.00008 -0.00008 1.90658 A10 1.90928 0.00000 0.00000 0.00005 0.00005 1.90933 A11 1.90990 -0.00002 0.00000 0.00024 0.00024 1.91014 A12 1.85058 0.00000 0.00000 0.00015 0.00015 1.85073 A13 1.94671 -0.00001 0.00000 -0.00014 -0.00014 1.94657 A14 1.93940 -0.00001 0.00000 0.00005 0.00005 1.93945 A15 1.93924 0.00000 0.00000 -0.00005 -0.00005 1.93919 A16 1.87952 0.00000 0.00000 0.00008 0.00008 1.87959 A17 1.87992 0.00000 0.00000 -0.00002 -0.00002 1.87991 A18 1.87598 0.00001 0.00000 0.00009 0.00009 1.87607 A19 1.91956 -0.00026 0.00000 0.00388 0.00389 1.92344 A20 1.89373 0.00034 0.00000 0.00069 0.00066 1.89439 A21 1.96649 0.00027 0.00000 -0.00732 -0.00733 1.95916 A22 1.85575 -0.00000 0.00000 0.00071 0.00071 1.85647 A23 1.90337 0.00003 0.00000 0.00486 0.00487 1.90824 A24 1.92170 -0.00040 0.00000 -0.00238 -0.00239 1.91931 A25 2.05380 -0.00022 0.00000 0.01546 0.01701 2.07081 A26 1.92054 0.00076 0.00000 0.00486 0.00450 1.92504 A27 1.85060 -0.00032 0.00000 0.00113 0.00133 1.85193 A28 1.93480 -0.00066 0.00000 0.00138 0.00032 1.93512 A29 1.84738 0.00055 0.00000 -0.03439 -0.03556 1.81181 A30 1.84109 -0.00009 0.00000 0.00925 0.00971 1.85079 A31 2.10759 -0.00008 0.00000 -0.02485 -0.02630 2.08129 A32 1.99888 0.00072 0.00000 0.00724 0.00781 2.00669 A33 1.91262 -0.00087 0.00000 -0.00054 0.00051 1.91313 A34 1.98668 -0.00050 0.00000 0.00746 0.00755 1.99423 A35 1.77522 0.00059 0.00000 0.01431 0.01475 1.78997 A36 1.58679 0.00008 0.00000 0.00644 0.00599 1.59279 A37 1.93974 0.00034 0.00000 0.00770 0.00826 1.94800 A38 1.96833 -0.00047 0.00000 -0.00535 -0.00501 1.96332 A39 1.89805 -0.00005 0.00000 -0.01600 -0.01787 1.88018 A40 1.89369 0.00008 0.00000 -0.00216 -0.00252 1.89117 A41 1.88651 -0.00002 0.00000 0.01703 0.01796 1.90447 A42 1.87478 0.00014 0.00000 -0.00040 -0.00012 1.87467 A43 1.27075 0.00028 0.00000 -0.00199 -0.00236 1.26839 A44 1.88079 0.00096 0.00000 0.02882 0.03208 1.91287 A45 3.13513 0.00074 0.00000 0.00329 -0.00177 3.13337 A46 1.74585 -0.00088 0.00000 0.03975 0.03784 1.78369 A47 2.00958 -0.00077 0.00000 -0.02211 -0.01980 1.98978 A48 2.01432 -0.00088 0.00000 -0.01156 -0.01310 2.00122 A49 1.95029 0.00234 0.00000 0.07057 0.06844 2.01872 A50 1.82738 0.00046 0.00000 0.00283 0.00247 1.82984 A51 1.82850 -0.00142 0.00000 -0.03819 -0.03993 1.78857 A52 1.81339 0.00021 0.00000 -0.00588 -0.00302 1.81037 A53 1.76590 -0.00095 0.00000 -0.02485 -0.03014 1.73576 A54 0.75320 -0.00060 0.00000 -0.01149 -0.01194 0.74126 D1 -3.13851 -0.00015 0.00000 -0.00387 -0.00387 3.14080 D2 -1.00589 -0.00014 0.00000 -0.00406 -0.00406 -1.00995 D3 1.01119 -0.00015 0.00000 -0.00407 -0.00407 1.00712 D4 -1.01160 0.00010 0.00000 -0.00584 -0.00584 -1.01744 D5 1.12102 0.00011 0.00000 -0.00603 -0.00603 1.11499 D6 3.13810 0.00010 0.00000 -0.00604 -0.00604 3.13206 D7 1.01154 -0.00002 0.00000 -0.00522 -0.00522 1.00632 D8 -3.13903 -0.00001 0.00000 -0.00540 -0.00540 3.13875 D9 -1.12195 -0.00002 0.00000 -0.00542 -0.00542 -1.12737 D10 -0.98091 0.00001 0.00000 -0.01307 -0.01307 -0.99398 D11 1.04228 0.00006 0.00000 -0.00970 -0.00970 1.03258 D12 -3.10840 -0.00003 0.00000 -0.01705 -0.01705 -3.12545 D13 -3.11430 -0.00010 0.00000 -0.01186 -0.01186 -3.12616 D14 -1.09111 -0.00005 0.00000 -0.00849 -0.00849 -1.09960 D15 1.04140 -0.00013 0.00000 -0.01584 -0.01584 1.02556 D16 1.14916 -0.00004 0.00000 -0.01124 -0.01125 1.13791 D17 -3.11084 0.00001 0.00000 -0.00787 -0.00787 -3.11871 D18 -0.97833 -0.00008 0.00000 -0.01522 -0.01522 -0.99355 D19 3.14093 -0.00000 0.00000 -0.00166 -0.00166 3.13927 D20 -1.04484 -0.00001 0.00000 -0.00162 -0.00162 -1.04646 D21 1.04310 -0.00001 0.00000 -0.00151 -0.00151 1.04159 D22 1.00983 -0.00000 0.00000 -0.00130 -0.00130 1.00853 D23 3.10725 -0.00001 0.00000 -0.00126 -0.00126 3.10598 D24 -1.08800 -0.00000 0.00000 -0.00115 -0.00115 -1.08915 D25 -1.01057 0.00001 0.00000 -0.00164 -0.00164 -1.01222 D26 1.08685 0.00000 0.00000 -0.00160 -0.00160 1.08524 D27 -3.10840 0.00001 0.00000 -0.00149 -0.00149 -3.10989 D28 -3.06505 -0.00058 0.00000 -0.00587 -0.00566 -3.07072 D29 0.97962 -0.00017 0.00000 -0.02605 -0.02590 0.95372 D30 -1.00326 -0.00026 0.00000 -0.03972 -0.04010 -1.04336 D31 1.08152 -0.00045 0.00000 -0.00935 -0.00913 1.07238 D32 -1.15699 -0.00004 0.00000 -0.02953 -0.02937 -1.18636 D33 -3.13987 -0.00013 0.00000 -0.04320 -0.04357 3.09974 D34 -0.94839 -0.00025 0.00000 -0.01167 -0.01145 -0.95984 D35 3.09628 0.00017 0.00000 -0.03186 -0.03169 3.06459 D36 1.11340 0.00008 0.00000 -0.04552 -0.04589 1.06751 D37 0.93909 -0.00038 0.00000 -0.01062 -0.01001 0.92907 D38 -2.86528 -0.00033 0.00000 -0.02257 -0.02280 -2.88808 D39 -1.11247 -0.00038 0.00000 -0.01199 -0.01188 -1.12435 D40 -3.11238 -0.00012 0.00000 0.01145 0.01239 -3.09999 D41 -0.63356 -0.00007 0.00000 -0.00050 -0.00040 -0.63397 D42 1.11925 -0.00012 0.00000 0.01008 0.01052 1.12976 D43 -1.12443 -0.00025 0.00000 0.00431 0.00489 -1.11953 D44 1.35439 -0.00019 0.00000 -0.00765 -0.00790 1.34649 D45 3.10720 -0.00024 0.00000 0.00293 0.00302 3.11022 D46 1.91430 0.00014 0.00000 0.28420 0.28557 2.19987 D47 -2.17458 0.00001 0.00000 0.28388 0.28677 -1.88781 D48 -0.12278 -0.00053 0.00000 0.27391 0.27530 0.15252 D49 -3.12639 0.00077 0.00000 0.01261 0.01206 -3.11432 D50 -0.99543 0.00078 0.00000 0.01164 0.01125 -0.98418 D51 1.08216 0.00063 0.00000 -0.00289 -0.00362 1.07854 D52 0.67373 0.00029 0.00000 0.02445 0.02455 0.69828 D53 2.80468 0.00031 0.00000 0.02348 0.02374 2.82842 D54 -1.40092 0.00015 0.00000 0.00895 0.00887 -1.39204 D55 -1.00671 0.00005 0.00000 0.00861 0.00876 -0.99795 D56 1.12425 0.00007 0.00000 0.00764 0.00795 1.13220 D57 -3.08135 -0.00008 0.00000 -0.00688 -0.00692 -3.08827 D58 1.82091 -0.00065 0.00000 -0.02709 -0.02828 1.79263 D59 -0.42898 -0.00044 0.00000 -0.00597 -0.00626 -0.43523 D60 -2.42877 -0.00001 0.00000 -0.01676 -0.01729 -2.44606 D61 -0.75295 -0.00006 0.00000 0.00093 0.00081 -0.75214 D62 1.40373 0.00011 0.00000 0.00558 0.00615 1.40988 D63 -2.84401 0.00020 0.00000 0.02426 0.02590 -2.81810 D64 0.35838 0.00094 0.00000 0.08236 0.08316 0.44154 D65 -1.74936 0.00058 0.00000 0.07234 0.07320 -1.67616 D66 2.49367 0.00042 0.00000 0.06628 0.06681 2.56048 D67 0.63277 -0.00014 0.00000 0.00112 0.00075 0.63351 D68 -2.56359 0.00195 0.00000 0.03931 0.04194 -2.52165 D69 1.77953 -0.00038 0.00000 -0.40940 -0.40376 1.37577 D70 1.96422 -0.00057 0.00000 0.11710 0.12045 2.08467 D71 -2.18565 -0.00134 0.00000 0.09222 0.09665 -2.08900 D72 -0.11897 0.00008 0.00000 0.12962 0.13629 0.01732 D73 1.30459 -0.00196 0.00000 -0.23920 -0.23617 1.06842 D74 -0.88263 -0.00146 0.00000 -0.22882 -0.22456 -1.10719 D75 -2.79565 -0.00154 0.00000 -0.21613 -0.21242 -3.00807 Item Value Threshold Converged? Maximum Force 0.004267 0.000015 NO RMS Force 0.000667 0.000010 NO Maximum Displacement 0.266765 0.000060 NO RMS Displacement 0.052989 0.000040 NO Predicted change in Energy=-1.771641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010657 0.098477 0.184168 2 6 0 0.048262 -0.342041 1.652060 3 6 0 1.462522 -0.297830 2.240517 4 1 0 1.471824 -0.615441 3.289852 5 1 0 2.142175 -0.957457 1.686397 6 1 0 1.877822 0.716766 2.195173 7 1 0 -0.616027 0.299091 2.249398 8 1 0 -0.353355 -1.361825 1.740716 9 6 0 -1.422798 0.056293 -0.413634 10 1 0 -1.845089 -0.955785 -0.320153 11 1 0 -2.071974 0.718470 0.176325 12 6 0 -1.442499 0.480174 -1.885844 13 6 0 -2.717059 0.576504 -2.562713 14 6 0 -3.806246 1.410818 -1.958313 15 1 0 -4.719913 1.373778 -2.555751 16 1 0 -4.049471 1.105190 -0.938786 17 1 0 -3.447095 2.448789 -1.913700 18 1 0 -2.657885 0.636259 -3.645385 19 1 0 -0.736350 -0.127157 -2.466349 20 1 0 0.380953 1.121362 0.092538 21 1 0 0.657182 -0.542682 -0.411392 22 1 0 -1.013709 1.611029 -1.915293 23 8 0 -0.464133 3.034381 -1.960950 24 6 0 -1.024160 3.524305 -3.112264 25 1 0 -1.686352 4.416983 -2.954115 26 1 0 -0.285635 3.848930 -3.890112 27 1 0 -1.705460 2.809560 -3.669759 28 35 0 -3.716839 -1.566317 -2.683405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533700 0.000000 3 C 2.560446 1.532438 0.000000 4 H 3.514641 2.187153 1.096389 0.000000 5 H 2.829554 2.182748 1.097308 1.771275 0.000000 6 H 2.827149 2.182506 1.097240 1.771421 1.769678 7 H 2.161456 1.099610 2.162581 2.505601 3.082784 8 H 2.161658 1.099598 2.163168 2.507626 2.528662 9 C 1.534043 2.567056 3.936367 4.748249 4.259912 10 H 2.175074 2.801978 4.234409 4.914253 4.463689 11 H 2.152552 2.792468 4.217394 4.902232 4.779969 12 C 2.545744 3.926216 5.106005 6.039990 5.260948 13 C 3.885676 5.123967 6.426848 7.295203 6.634766 14 C 4.551809 5.564579 6.950508 7.714077 7.367249 15 H 5.595591 6.586744 8.001309 8.744465 8.397542 16 H 4.311207 5.059483 6.516018 7.164261 7.034385 17 H 4.661988 5.720219 6.993267 7.788596 7.470151 18 H 4.686417 6.028534 7.245282 8.168155 7.349041 19 H 2.757314 4.197985 5.197956 6.184521 5.120605 20 H 1.099113 2.164334 2.792438 3.798592 3.156546 21 H 1.100812 2.160759 2.782292 3.790534 2.603452 22 H 2.775187 4.203365 5.200598 6.182927 5.434050 23 O 3.664246 4.971580 5.698065 6.681321 6.002562 24 C 4.861065 6.228764 7.031683 8.022127 7.289651 25 H 5.595200 6.846462 7.689543 8.618961 8.067005 26 H 5.544481 6.956393 7.605017 8.635459 7.751972 27 H 5.007503 6.428833 7.390761 8.382241 7.594941 28 Br 4.972957 5.871209 7.258088 7.969077 7.334434 6 7 8 9 10 6 H 0.000000 7 H 2.529165 0.000000 8 H 3.083054 1.756814 0.000000 9 C 4.258660 2.793128 2.792130 0.000000 10 H 4.794200 3.112539 2.576300 1.100623 0.000000 11 H 4.435836 2.567741 3.119071 1.099072 1.760993 12 C 5.266422 4.220909 4.210835 1.532144 2.162278 13 C 6.615896 5.258108 5.278610 2.562084 2.852599 14 C 7.074022 5.396135 5.769994 3.146681 3.482889 15 H 8.156779 6.409858 6.708948 4.146734 4.323121 16 H 6.716053 4.754245 5.189139 2.876696 3.080523 17 H 6.945321 5.474262 6.119377 3.474481 4.086190 18 H 7.395352 6.247506 6.189773 3.507993 3.775237 19 H 5.410719 4.736500 4.401192 2.172212 2.553837 20 H 2.612544 2.514387 3.069515 2.155017 3.072477 21 H 3.141711 3.067482 2.514708 2.164508 2.537783 22 H 5.104565 4.384517 4.758186 2.199895 3.134358 23 O 5.303719 5.023137 5.748150 3.490305 4.529976 24 C 6.668782 6.270247 6.919224 4.412326 5.342379 25 H 7.273933 6.721546 7.563924 5.053625 5.985782 26 H 7.177861 7.099585 7.672209 5.269074 6.185612 27 H 7.184506 6.521177 6.964330 4.273492 5.041546 28 Br 7.766159 6.117788 5.561267 3.612112 3.075900 11 12 13 14 15 11 H 0.000000 12 C 2.169231 0.000000 13 C 2.817555 1.446352 0.000000 14 C 2.836146 2.541388 1.499236 0.000000 15 H 3.860731 3.462477 2.155717 1.092287 0.000000 16 H 2.302936 2.843214 2.166095 1.091789 1.770935 17 H 3.041902 2.809739 2.111782 1.099256 1.785481 18 H 3.867236 2.144181 1.085934 2.182862 2.446057 19 H 3.079399 1.097489 2.104194 3.470984 4.257883 20 H 2.487206 2.765880 4.116419 4.671446 5.752910 21 H 3.063366 2.762047 4.155269 5.111880 6.097888 22 H 2.508277 1.209777 2.095422 2.800036 3.768610 23 O 3.537872 2.736205 3.388060 3.715600 4.606849 24 C 4.448083 3.308451 3.443464 3.679461 4.311967 25 H 4.860798 4.086457 3.995601 3.810853 4.315354 26 H 5.433848 4.087046 4.287492 4.697972 5.250688 27 H 4.393103 2.945768 2.689874 3.049398 3.519859 28 Br 4.012965 3.161780 2.367660 3.065467 3.109117 16 17 18 19 20 16 H 0.000000 17 H 1.765949 0.000000 18 H 3.079300 2.628089 0.000000 19 H 3.850831 3.780087 2.380174 0.000000 20 H 4.548905 4.521173 4.841686 3.058605 0.000000 21 H 5.014599 5.296312 4.778941 2.517427 1.760480 22 H 3.228822 2.573561 2.578121 1.844418 2.493239 23 O 4.197767 3.040266 3.660719 3.213230 2.930976 24 C 4.441692 2.909279 3.360667 3.719303 4.244906 25 H 4.540248 2.838391 3.964291 4.667936 4.941352 26 H 5.514064 3.982641 4.001090 4.247295 4.872932 27 H 3.982145 2.499438 2.372962 3.318385 4.621473 28 Br 3.208004 4.097108 2.626429 3.316868 5.632173 21 22 23 24 25 21 H 0.000000 22 H 3.113208 0.000000 23 O 4.056335 1.526450 0.000000 24 C 5.163526 2.256873 1.370832 0.000000 25 H 6.046145 3.066754 2.095659 1.122668 0.000000 26 H 5.681254 3.072166 2.101671 1.120647 1.777860 27 H 5.237992 2.234536 2.124022 1.133945 1.759636 28 Br 5.034077 4.241749 5.680534 5.774849 6.324242 26 27 28 26 H 0.000000 27 H 1.773344 0.000000 28 Br 6.523359 4.915979 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 -2.417042 -0.539586 0.266021 2 6 0 -3.322801 -1.547768 -0.451896 3 6 0 -4.746153 -1.592238 0.114194 4 1 0 -5.369152 -2.319178 -0.420125 5 1 0 -4.741238 -1.873143 1.174927 6 1 0 -5.233772 -0.612518 0.034755 7 1 0 -3.363148 -1.299936 -1.522454 8 1 0 -2.872264 -2.548828 -0.388568 9 6 0 -0.989577 -0.489107 -0.293518 10 1 0 -0.528742 -1.487666 -0.250135 11 1 0 -1.040582 -0.217487 -1.357276 12 6 0 -0.106074 0.510475 0.459955 13 6 0 1.243327 0.734801 -0.009863 14 6 0 1.467237 1.104171 -1.445530 15 1 0 2.530062 1.216871 -1.670898 16 1 0 1.045171 0.371318 -2.136029 17 1 0 0.957019 2.060486 -1.628569 18 1 0 1.892631 1.251821 0.690384 19 1 0 -0.114343 0.290797 1.535202 20 1 0 -2.859004 0.464358 0.196630 21 1 0 -2.380434 -0.787779 1.337864 22 1 0 -0.638450 1.589617 0.335095 23 8 0 -1.310133 2.952645 0.190027 24 6 0 -0.255746 3.813747 0.351123 25 1 0 -0.064780 4.473202 -0.537153 26 1 0 -0.356085 4.519181 1.216077 27 1 0 0.754954 3.327026 0.516714 28 35 0 2.503548 -1.257322 0.211726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7639515 0.4079147 0.2839754 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 784.5327233960 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000467 -0.001785 0.002208 Ang= 0.33 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= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2131 1991. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2121 1860. Error on total polarization charges = 0.01235 SCF Done: E(RB3LYP) = -2962.69683168 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256351 0.000041967 0.000494547 2 6 -0.000077745 -0.000109983 -0.000027414 3 6 -0.000005824 -0.000004042 -0.000020737 4 1 -0.000006436 -0.000000985 0.000002385 5 1 -0.000003015 0.000001443 0.000007658 6 1 -0.000007119 0.000004334 0.000005093 7 1 -0.000002415 -0.000001866 0.000008239 8 1 -0.000004850 -0.000028099 0.000047410 9 6 -0.000477646 0.001164037 -0.000092903 10 1 0.000067394 -0.000082558 -0.000097640 11 1 0.000009877 -0.000226229 0.000063104 12 6 0.005260969 -0.000614943 0.001147711 13 6 -0.000828652 -0.003156312 -0.002176614 14 6 -0.004799310 0.001102641 0.000716364 15 1 -0.000196002 0.001116800 -0.000156096 16 1 0.000078378 -0.000891474 0.000780405 17 1 -0.000733616 0.000024013 -0.000141887 18 1 0.000111490 0.000342274 0.000185118 19 1 0.000367878 0.000358478 -0.000122762 20 1 0.000547282 -0.000472324 -0.000101450 21 1 0.000019838 0.000084700 -0.000036078 22 1 0.000733728 -0.000093903 -0.001508744 23 8 -0.004635176 -0.000449565 -0.005963087 24 6 -0.000897440 0.001417964 0.002218960 25 1 0.001091794 -0.000076221 -0.000428045 26 1 -0.000127792 -0.000446015 0.000343699 27 1 0.004677363 -0.000386135 0.004205964 28 35 0.000093399 0.001382003 0.000646798 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963087 RMS 0.001493499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072163 RMS 0.000975141 Search for a saddle point. Step number 39 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04891 -0.00133 0.00163 0.00214 0.00232 Eigenvalues --- 0.00265 0.00326 0.00486 0.00674 0.00829 Eigenvalues --- 0.01207 0.01488 0.02027 0.02389 0.02801 Eigenvalues --- 0.03164 0.03262 0.03625 0.03901 0.03965 Eigenvalues --- 0.03993 0.04030 0.04076 0.04363 0.04707 Eigenvalues --- 0.04719 0.04735 0.05279 0.05824 0.06483 Eigenvalues --- 0.06665 0.07082 0.07205 0.07310 0.07482 Eigenvalues --- 0.07577 0.08181 0.08468 0.09886 0.10907 Eigenvalues --- 0.11279 0.11795 0.12485 0.12650 0.13113 Eigenvalues --- 0.13468 0.13605 0.13834 0.14674 0.16121 Eigenvalues --- 0.16590 0.19258 0.19947 0.22239 0.22741 Eigenvalues --- 0.26051 0.27279 0.27568 0.27770 0.28397 Eigenvalues --- 0.29389 0.30907 0.31055 0.32086 0.32229 Eigenvalues --- 0.32399 0.32847 0.33232 0.33306 0.33326 Eigenvalues --- 0.33432 0.33514 0.33701 0.33806 0.34475 Eigenvalues --- 0.35179 0.37755 0.41277 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.72058 0.46484 0.38818 -0.11578 -0.10355 A35 D61 D63 R26 D52 1 -0.08922 -0.08032 -0.07300 0.06103 -0.06035 RFO step: Lambda0=6.838406917D-06 Lambda=-2.26708320D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00664437 RMS(Int)= 0.07214535 New curvilinear step failed, DQL= 6.21D+00 SP=-5.19D-01. ITry= 1 IFail=1 DXMaxC= 3.76D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00599216 RMS(Int)= 0.03751495 New curvilinear step failed, DQL= 6.19D+00 SP=-2.40D-02. ITry= 2 IFail=1 DXMaxC= 3.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00541439 RMS(Int)= 0.03777593 Iteration 2 RMS(Cart)= 0.00032305 RMS(Int)= 0.03754423 Iteration 3 RMS(Cart)= 0.00031686 RMS(Int)= 0.03730800 Iteration 4 RMS(Cart)= 0.00031028 RMS(Int)= 0.03705434 New curvilinear step failed, DQL= 6.21D+00 SP=-1.58D-01. ITry= 3 IFail=1 DXMaxC= 3.63D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00480402 RMS(Int)= 0.03489965 Iteration 2 RMS(Cart)= 0.00037343 RMS(Int)= 0.03461648 Iteration 3 RMS(Cart)= 0.00036598 RMS(Int)= 0.03433146 Iteration 4 RMS(Cart)= 0.00035822 RMS(Int)= 0.03403855 Iteration 5 RMS(Cart)= 0.00034975 RMS(Int)= 0.03371616 Iteration 6 RMS(Cart)= 0.00033936 RMS(Int)= 0.03296501 New curvilinear step failed, DQL= 6.22D+00 SP=-1.58D-01. ITry= 4 IFail=1 DXMaxC= 3.86D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00422899 RMS(Int)= 0.03078771 Iteration 2 RMS(Cart)= 0.00033023 RMS(Int)= 0.03053569 Iteration 3 RMS(Cart)= 0.00032448 RMS(Int)= 0.03028550 Iteration 4 RMS(Cart)= 0.00031875 RMS(Int)= 0.03003616 Iteration 5 RMS(Cart)= 0.00031299 RMS(Int)= 0.02978586 Iteration 6 RMS(Cart)= 0.00030713 RMS(Int)= 0.02953080 Iteration 7 RMS(Cart)= 0.00030095 RMS(Int)= 0.02926028 Iteration 8 RMS(Cart)= 0.00029382 RMS(Int)= 0.02891305 Iteration 9 RMS(Cart)= 0.00028257 RMS(Int)= 0.47966352 Iteration 10 RMS(Cart)= 0.00262457 RMS(Int)= 0.02794002 Iteration 11 RMS(Cart)= 0.00027420 RMS(Int)= 0.02771664 Iteration 12 RMS(Cart)= 0.00026951 RMS(Int)= 0.02748794 Iteration 13 RMS(Cart)= 0.00026453 RMS(Int)= 0.02724231 Iteration 14 RMS(Cart)= 0.00025858 RMS(Int)= 0.02690063 Iteration 15 RMS(Cart)= 0.00024791 RMS(Int)= 0.48089455 Iteration 16 RMS(Cart)= 0.00239549 RMS(Int)= 0.02593111 Iteration 17 RMS(Cart)= 0.00023788 RMS(Int)= 0.02573775 Iteration 18 RMS(Cart)= 0.00023429 RMS(Int)= 0.02553983 Iteration 19 RMS(Cart)= 0.00023045 RMS(Int)= 0.02532843 Iteration 20 RMS(Cart)= 0.00022546 RMS(Int)= 0.02505054 Iteration 21 RMS(Cart)= 0.00021656 RMS(Int)= 0.48198141 Iteration 22 RMS(Cart)= 0.00219485 RMS(Int)= 0.02424820 Iteration 23 RMS(Cart)= 0.00020942 RMS(Int)= 0.02407786 Iteration 24 RMS(Cart)= 0.00020579 RMS(Int)= 0.02390465 Iteration 25 RMS(Cart)= 0.00020199 RMS(Int)= 0.02372270 Iteration 26 RMS(Cart)= 0.00019775 RMS(Int)= 0.02350579 Iteration 27 RMS(Cart)= 0.00019180 RMS(Int)= 0.48247583 Iteration 28 RMS(Cart)= 0.00201405 RMS(Int)= 0.02316392 Iteration 29 RMS(Cart)= 0.00020244 RMS(Int)= 0.02299384 Iteration 30 RMS(Cart)= 0.00019888 RMS(Int)= 0.02282035 Iteration 31 RMS(Cart)= 0.00019514 RMS(Int)= 0.02263680 Iteration 32 RMS(Cart)= 0.00019094 RMS(Int)= 0.02241083 Iteration 33 RMS(Cart)= 0.00018489 RMS(Int)= 0.48306509 Iteration 34 RMS(Cart)= 0.00085000 RMS(Int)= 0.02224563 Iteration 35 RMS(Cart)= 0.00018968 RMS(Int)= 0.02203663 Iteration 36 RMS(Cart)= 0.00018448 RMS(Int)= 0.01937808 Iteration 37 RMS(Cart)= 0.00007605 RMS(Int)= 0.48705303 Iteration 38 RMS(Cart)= 0.00180119 RMS(Int)= 0.01868323 Iteration 39 RMS(Cart)= 0.00007214 RMS(Int)= 0.01863356 Iteration 40 RMS(Cart)= 0.00007166 RMS(Int)= 0.01858406 Iteration 41 RMS(Cart)= 0.00007117 RMS(Int)= 0.01853468 Iteration 42 RMS(Cart)= 0.00007068 RMS(Int)= 0.01848538 Iteration 43 RMS(Cart)= 0.00007018 RMS(Int)= 0.01843607 Iteration 44 RMS(Cart)= 0.00006968 RMS(Int)= 0.01838665 Iteration 45 RMS(Cart)= 0.00006916 RMS(Int)= 0.01833690 Iteration 46 RMS(Cart)= 0.00006862 RMS(Int)= 0.01828645 Iteration 47 RMS(Cart)= 0.00006804 RMS(Int)= 0.01823439 Iteration 48 RMS(Cart)= 0.00006738 RMS(Int)= 0.01817779 Iteration 49 RMS(Cart)= 0.00006654 RMS(Int)= 0.01808618 Iteration 50 RMS(Cart)= 0.00006444 RMS(Int)= 0.48784851 Iteration 51 RMS(Cart)= 0.00077075 RMS(Int)= 0.01775880 Iteration 52 RMS(Cart)= 0.00006183 RMS(Int)= 0.01771477 Iteration 53 RMS(Cart)= 0.00006143 RMS(Int)= 0.01767012 Iteration 54 RMS(Cart)= 0.00006090 RMS(Int)= 0.01762430 Iteration 55 RMS(Cart)= 0.00006037 RMS(Int)= 0.01757526 Iteration 56 RMS(Cart)= 0.00005972 RMS(Int)= 0.01750906 Iteration 57 RMS(Cart)= 0.00005831 RMS(Int)= 0.48822571 Iteration 58 RMS(Cart)= 0.00074710 RMS(Int)= 0.01723169 Iteration 59 RMS(Cart)= 0.00005757 RMS(Int)= 0.01719109 Iteration 60 RMS(Cart)= 0.00005721 RMS(Int)= 0.01715007 Iteration 61 RMS(Cart)= 0.00005677 RMS(Int)= 0.01710828 Iteration 62 RMS(Cart)= 0.00005632 RMS(Int)= 0.01706462 Iteration 63 RMS(Cart)= 0.00005579 RMS(Int)= 0.01701459 Iteration 64 RMS(Cart)= 0.00005501 RMS(Int)= 0.48814540 Iteration 65 RMS(Cart)= 0.00000838 RMS(Int)= 0.01692387 Iteration 66 RMS(Cart)= 0.00005257 RMS(Int)= 0.48864169 Iteration 67 RMS(Cart)= 0.00072356 RMS(Int)= 0.01661424 Iteration 68 RMS(Cart)= 0.00005016 RMS(Int)= 0.01657939 Iteration 69 RMS(Cart)= 0.00004986 RMS(Int)= 0.01654427 Iteration 70 RMS(Cart)= 0.00004953 RMS(Int)= 0.01650862 Iteration 71 RMS(Cart)= 0.00004919 RMS(Int)= 0.01647182 Iteration 72 RMS(Cart)= 0.00004880 RMS(Int)= 0.01643184 Iteration 73 RMS(Cart)= 0.00004828 RMS(Int)= 0.01636794 Iteration 74 RMS(Cart)= 0.00004683 RMS(Int)= 0.48903481 Iteration 75 RMS(Cart)= 0.00070177 RMS(Int)= 0.01609817 Iteration 76 RMS(Cart)= 0.00004558 RMS(Int)= 0.01606693 Iteration 77 RMS(Cart)= 0.00004533 RMS(Int)= 0.01603552 Iteration 78 RMS(Cart)= 0.00004507 RMS(Int)= 0.01600381 Iteration 79 RMS(Cart)= 0.00004479 RMS(Int)= 0.01597147 Iteration 80 RMS(Cart)= 0.00004448 RMS(Int)= 0.01593771 Iteration 81 RMS(Cart)= 0.00004412 RMS(Int)= 0.01589928 Iteration 82 RMS(Cart)= 0.00004358 RMS(Int)= 0.48861488 Iteration 83 RMS(Cart)= 0.00000163 RMS(Int)= 0.01560843 Iteration 84 RMS(Cart)= 0.00062043 RMS(Int)= 0.01364544 New curvilinear step failed, DQL= 6.24D+00 SP=-5.34D-02. ITry= 5 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00371010 RMS(Int)= 0.02604729 Iteration 2 RMS(Cart)= 0.00026036 RMS(Int)= 0.02585085 Iteration 3 RMS(Cart)= 0.00025678 RMS(Int)= 0.02565655 Iteration 4 RMS(Cart)= 0.00025268 RMS(Int)= 0.02546455 Iteration 5 RMS(Cart)= 0.00024838 RMS(Int)= 0.02527483 Iteration 6 RMS(Cart)= 0.00024415 RMS(Int)= 0.02508710 Iteration 7 RMS(Cart)= 0.00023996 RMS(Int)= 0.02490098 Iteration 8 RMS(Cart)= 0.00023580 RMS(Int)= 0.02471594 Iteration 9 RMS(Cart)= 0.00023164 RMS(Int)= 0.02453108 Iteration 10 RMS(Cart)= 0.00022745 RMS(Int)= 0.02434473 Iteration 11 RMS(Cart)= 0.00022314 RMS(Int)= 0.02415315 Iteration 12 RMS(Cart)= 0.00021853 RMS(Int)= 0.02394435 Iteration 13 RMS(Cart)= 0.00021302 RMS(Int)= 0.02360676 Iteration 14 RMS(Cart)= 0.00020133 RMS(Int)= 0.48316734 Iteration 15 RMS(Cart)= 0.00209941 RMS(Int)= 0.02265954 Iteration 16 RMS(Cart)= 0.00018636 RMS(Int)= 0.02250988 Iteration 17 RMS(Cart)= 0.00018335 RMS(Int)= 0.02235829 Iteration 18 RMS(Cart)= 0.00018023 RMS(Int)= 0.02220103 Iteration 19 RMS(Cart)= 0.00017682 RMS(Int)= 0.02202458 Iteration 20 RMS(Cart)= 0.00017253 RMS(Int)= 0.02155052 Iteration 21 RMS(Cart)= 0.00015535 RMS(Int)= 0.48473978 Iteration 22 RMS(Cart)= 0.00192389 RMS(Int)= 0.02063424 Iteration 23 RMS(Cart)= 0.00014132 RMS(Int)= 0.02052421 Iteration 24 RMS(Cart)= 0.00013948 RMS(Int)= 0.02041352 Iteration 25 RMS(Cart)= 0.00013760 RMS(Int)= 0.02030090 Iteration 26 RMS(Cart)= 0.00013561 RMS(Int)= 0.02018307 Iteration 27 RMS(Cart)= 0.00013339 RMS(Int)= 0.02004670 Iteration 28 RMS(Cart)= 0.00013040 RMS(Int)= 0.48344786 Iteration 29 RMS(Cart)= 0.00000130 RMS(Int)= 0.46512270 Iteration 30 RMS(Cart)= 0.00000123 RMS(Int)= 0.46260424 Iteration 31 RMS(Cart)= 0.00000099 RMS(Int)= 0.46002535 ITry= 6 IFail=0 DXMaxC= 7.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89827 0.00007 0.00000 0.00063 0.00011 2.89838 R2 2.89892 0.00029 0.00000 -0.00026 -0.00004 2.89888 R3 2.07702 -0.00024 0.00000 0.00018 0.00003 2.07705 R4 2.08023 -0.00002 0.00000 0.00026 0.00004 2.08028 R5 2.89589 -0.00004 0.00000 -0.00018 -0.00002 2.89586 R6 2.07796 0.00001 0.00000 -0.00001 0.00000 2.07796 R7 2.07794 0.00004 0.00000 0.00010 0.00002 2.07796 R8 2.07187 0.00000 0.00000 0.00004 0.00001 2.07188 R9 2.07361 -0.00000 0.00000 0.00001 0.00000 2.07362 R10 2.07348 -0.00001 0.00000 -0.00002 0.00000 2.07349 R11 2.07988 0.00004 0.00000 0.00039 0.00007 2.07994 R12 2.07694 -0.00010 0.00000 -0.00028 -0.00004 2.07690 R13 2.89533 0.00015 0.00000 0.00148 0.00024 2.89557 R14 2.73321 0.00370 0.00000 0.02111 0.00371 2.73692 R15 2.07395 0.00010 0.00000 0.00023 0.00004 2.07400 R16 2.28615 -0.00029 0.00000 0.00807 0.00115 2.28730 R17 2.83314 0.00372 0.00000 0.03162 0.00620 2.83934 R18 2.05212 -0.00016 0.00000 0.00003 0.00001 2.05212 R19 4.47423 -0.00091 0.00000 -0.05330 -0.00869 4.46554 R20 2.06412 0.00021 0.00000 0.00119 0.00020 2.06432 R21 2.06318 0.00114 0.00000 0.00282 0.00030 2.06348 R22 2.07729 0.00033 0.00000 0.00550 0.00114 2.07843 R23 6.06225 -0.00032 0.00000 0.01981 0.00333 6.06558 R24 4.72325 0.00132 0.00000 0.08641 0.01303 4.73628 R25 2.88457 -0.00051 0.00000 -0.05787 -0.00948 2.87510 R26 2.59050 -0.00607 0.00000 -0.02481 -0.00369 2.58681 R27 2.12153 -0.00078 0.00000 -0.00504 -0.00071 2.12083 R28 2.11772 -0.00044 0.00000 0.00176 0.00035 2.11807 R29 2.14285 -0.00342 0.00000 -0.01894 -0.00274 2.14011 A1 1.98279 -0.00051 0.00000 -0.00386 -0.00062 1.98216 A2 1.91071 0.00004 0.00000 -0.00130 -0.00021 1.91050 A3 1.90414 0.00019 0.00000 -0.00103 -0.00017 1.90398 A4 1.89767 0.00057 0.00000 0.01237 0.00200 1.89968 A5 1.90882 -0.00001 0.00000 -0.00278 -0.00045 1.90837 A6 1.85541 -0.00027 0.00000 -0.00339 -0.00055 1.85486 A7 1.97653 0.00002 0.00000 0.00126 0.00020 1.97673 A8 1.90630 -0.00001 0.00000 -0.00010 -0.00002 1.90628 A9 1.90658 0.00003 0.00000 -0.00082 -0.00013 1.90645 A10 1.90933 0.00001 0.00000 0.00052 0.00008 1.90941 A11 1.91014 -0.00005 0.00000 -0.00066 -0.00011 1.91003 A12 1.85073 -0.00001 0.00000 -0.00031 -0.00005 1.85068 A13 1.94657 -0.00002 0.00000 -0.00024 -0.00004 1.94653 A14 1.93945 -0.00001 0.00000 -0.00033 -0.00005 1.93940 A15 1.93919 0.00001 0.00000 0.00061 0.00010 1.93929 A16 1.87959 0.00000 0.00000 -0.00017 -0.00003 1.87956 A17 1.87991 0.00001 0.00000 -0.00007 -0.00001 1.87989 A18 1.87607 0.00001 0.00000 0.00020 0.00003 1.87610 A19 1.92344 -0.00075 0.00000 -0.01189 -0.00192 1.92152 A20 1.89439 -0.00011 0.00000 0.00338 0.00054 1.89494 A21 1.95916 0.00138 0.00000 0.01389 0.00225 1.96141 A22 1.85647 0.00019 0.00000 -0.00145 -0.00024 1.85623 A23 1.90824 -0.00046 0.00000 -0.00425 -0.00069 1.90756 A24 1.91931 -0.00031 0.00000 -0.00047 -0.00008 1.91923 A25 2.07081 -0.00086 0.00000 -0.01305 -0.00314 2.06766 A26 1.92504 0.00020 0.00000 0.00015 -0.00024 1.92480 A27 1.85193 0.00116 0.00000 0.01182 0.00254 1.85447 A28 1.93512 0.00058 0.00000 -0.00340 0.00062 1.93574 A29 1.81181 -0.00103 0.00000 -0.01403 -0.00254 1.80928 A30 1.85079 -0.00002 0.00000 0.02335 0.00358 1.85437 A31 2.08129 0.00077 0.00000 -0.00281 -0.00143 2.07986 A32 2.00669 -0.00088 0.00000 -0.00872 -0.00098 2.00571 A33 1.91313 0.00078 0.00000 0.01227 0.00238 1.91551 A34 1.99423 -0.00004 0.00000 -0.01708 -0.00230 1.99194 A35 1.78997 -0.00110 0.00000 0.00303 0.00047 1.79044 A36 1.59279 0.00045 0.00000 0.02813 0.00441 1.59720 A37 1.94800 0.00015 0.00000 -0.00481 -0.00055 1.94745 A38 1.96332 0.00015 0.00000 0.00772 0.00094 1.96426 A39 1.88018 -0.00069 0.00000 -0.00338 -0.00018 1.88000 A40 1.89117 0.00018 0.00000 0.00908 0.00140 1.89257 A41 1.90447 0.00003 0.00000 -0.00303 -0.00051 1.90396 A42 1.87467 0.00016 0.00000 -0.00609 -0.00120 1.87347 A43 1.26839 -0.00022 0.00000 -0.01860 -0.00277 1.26562 A44 1.91287 0.00120 0.00000 -0.02100 -0.00479 1.90808 A45 3.13337 0.00149 0.00000 0.09734 0.00822 3.14159 A46 1.78369 0.00285 0.00000 -0.01580 -0.00264 1.78105 A47 1.98978 0.00170 0.00000 0.01772 0.00291 1.99269 A48 2.00122 -0.00028 0.00000 0.00723 0.00092 2.00214 A49 2.01872 -0.00321 0.00000 -0.06457 -0.00999 2.00874 A50 1.82984 -0.00028 0.00000 0.00063 0.00012 1.82996 A51 1.78857 0.00123 0.00000 0.02210 0.00494 1.79351 A52 1.81037 0.00113 0.00000 0.02310 0.00208 1.81245 A53 1.73576 0.00158 0.00000 -0.07052 -0.00734 1.72842 A54 0.74126 0.00102 0.00000 0.00603 0.00105 0.74231 D1 3.14080 -0.00024 0.00000 -0.01870 -0.00303 3.13778 D2 -1.00995 -0.00022 0.00000 -0.01725 -0.00279 -1.01274 D3 1.00712 -0.00022 0.00000 -0.01812 -0.00293 1.00419 D4 -1.01744 0.00017 0.00000 -0.00635 -0.00103 -1.01847 D5 1.11499 0.00019 0.00000 -0.00490 -0.00079 1.11420 D6 3.13206 0.00019 0.00000 -0.00577 -0.00093 3.13113 D7 1.00632 -0.00002 0.00000 -0.01172 -0.00190 1.00442 D8 3.13875 0.00000 0.00000 -0.01026 -0.00166 3.13709 D9 -1.12737 0.00000 0.00000 -0.01114 -0.00180 -1.12917 D10 -0.99398 0.00006 0.00000 -0.00144 -0.00023 -0.99421 D11 1.03258 -0.00018 0.00000 -0.00783 -0.00127 1.03131 D12 -3.12545 0.00024 0.00000 0.00291 0.00047 -3.12498 D13 -3.12616 -0.00006 0.00000 -0.00619 -0.00100 -3.12716 D14 -1.09960 -0.00030 0.00000 -0.01259 -0.00204 -1.10164 D15 1.02556 0.00012 0.00000 -0.00185 -0.00030 1.02526 D16 1.13791 -0.00005 0.00000 -0.00748 -0.00121 1.13670 D17 -3.11871 -0.00030 0.00000 -0.01387 -0.00225 -3.12096 D18 -0.99355 0.00013 0.00000 -0.00313 -0.00051 -0.99406 D19 3.13927 -0.00000 0.00000 -0.00046 -0.00007 3.13919 D20 -1.04646 -0.00001 0.00000 -0.00106 -0.00017 -1.04663 D21 1.04159 -0.00000 0.00000 -0.00062 -0.00010 1.04149 D22 1.00853 -0.00001 0.00000 -0.00158 -0.00025 1.00827 D23 3.10598 -0.00002 0.00000 -0.00217 -0.00035 3.10563 D24 -1.08915 -0.00001 0.00000 -0.00173 -0.00028 -1.08943 D25 -1.01222 0.00002 0.00000 -0.00113 -0.00018 -1.01240 D26 1.08524 0.00001 0.00000 -0.00173 -0.00028 1.08496 D27 -3.10989 0.00002 0.00000 -0.00129 -0.00021 -3.11010 D28 -3.07072 -0.00015 0.00000 -0.05589 -0.00872 -3.07943 D29 0.95372 -0.00041 0.00000 -0.03894 -0.00647 0.94725 D30 -1.04336 -0.00110 0.00000 -0.07272 -0.01192 -1.05528 D31 1.07238 0.00021 0.00000 -0.04712 -0.00730 1.06509 D32 -1.18636 -0.00005 0.00000 -0.03017 -0.00505 -1.19142 D33 3.09974 -0.00075 0.00000 -0.06395 -0.01050 3.08924 D34 -0.95984 0.00042 0.00000 -0.04263 -0.00657 -0.96641 D35 3.06459 0.00016 0.00000 -0.02568 -0.00433 3.06026 D36 1.06751 -0.00053 0.00000 -0.05946 -0.00977 1.05774 D37 0.92907 0.00005 0.00000 0.06238 0.00974 0.93881 D38 -2.88808 -0.00021 0.00000 0.01396 0.00204 -2.88604 D39 -1.12435 0.00035 0.00000 0.05023 0.00816 -1.11620 D40 -3.09999 0.00013 0.00000 0.04693 0.00707 -3.09292 D41 -0.63397 -0.00013 0.00000 -0.00149 -0.00062 -0.63459 D42 1.12976 0.00043 0.00000 0.03478 0.00549 1.13526 D43 -1.11953 -0.00018 0.00000 0.06509 0.01014 -1.10939 D44 1.34649 -0.00043 0.00000 0.01667 0.00245 1.34894 D45 3.11022 0.00012 0.00000 0.05294 0.00857 3.11879 D46 2.19987 0.00050 0.00000 0.24663 3.03186 -1.05145 D47 -1.88781 -0.00044 0.00000 0.23006 3.02816 1.14035 D48 0.15252 -0.00026 0.00000 0.22981 3.02922 -3.10144 D49 -3.11432 -0.00108 0.00000 -0.01848 -0.00282 -3.11715 D50 -0.98418 -0.00061 0.00000 -0.00458 -0.00072 -0.98490 D51 1.07854 -0.00077 0.00000 -0.00973 -0.00176 1.07678 D52 0.69828 -0.00051 0.00000 0.02661 0.00434 0.70261 D53 2.82842 -0.00005 0.00000 0.04050 0.00644 2.83486 D54 -1.39204 -0.00021 0.00000 0.03535 0.00540 -1.38664 D55 -0.99795 -0.00048 0.00000 -0.00190 -0.00023 -0.99818 D56 1.13220 -0.00001 0.00000 0.01199 0.00187 1.13406 D57 -3.08827 -0.00017 0.00000 0.00684 0.00083 -3.08744 D58 1.79263 0.00095 0.00000 0.00816 0.00040 1.79303 D59 -0.43523 0.00027 0.00000 0.00282 0.00050 -0.43474 D60 -2.44606 0.00034 0.00000 0.01285 0.00167 -2.44439 D61 -0.75214 -0.00015 0.00000 0.00414 0.00080 -0.75135 D62 1.40988 0.00029 0.00000 0.00978 0.00175 1.41162 D63 -2.81810 0.00051 0.00000 0.00772 0.00124 -2.81686 D64 0.44154 -0.00142 0.00000 -0.06439 -0.00947 0.43208 D65 -1.67616 -0.00122 0.00000 -0.05477 -0.00840 -1.68456 D66 2.56048 -0.00154 0.00000 -0.06055 -0.00912 2.55136 D67 0.63351 0.00036 0.00000 0.00651 0.00128 0.63479 D68 -2.52165 -0.00163 0.00000 -0.09814 -0.01424 -2.53589 D69 1.37577 -0.00020 0.00000 -0.47751 -3.06231 -1.68654 D70 2.08467 0.00103 0.00000 0.14958 0.02272 2.10739 D71 -2.08900 0.00179 0.00000 0.17036 0.02596 -2.06304 D72 0.01732 0.00049 0.00000 0.15533 0.02145 0.03877 D73 1.06842 0.00195 0.00000 -0.07096 -0.01107 1.05735 D74 -1.10719 0.00082 0.00000 -0.07079 -0.01235 -1.11954 D75 -3.00807 0.00036 0.00000 -0.08619 -0.01481 -3.02288 Item Value Threshold Converged? Maximum Force 0.006072 0.000015 NO RMS Force 0.000975 0.000010 NO Maximum Displacement 0.075528 0.000060 NO RMS Displacement 0.011969 0.000040 NO Predicted change in Energy= 2.437426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006430 0.100666 0.185847 2 6 0 0.049068 -0.345089 1.652350 3 6 0 1.462678 -0.308478 2.242854 4 1 0 1.469248 -0.629660 3.291128 5 1 0 2.140395 -0.969024 1.687456 6 1 0 1.882164 0.704567 2.201511 7 1 0 -0.613614 0.296438 2.251048 8 1 0 -0.356547 -1.363650 1.736910 9 6 0 -1.417719 0.061672 -0.414125 10 1 0 -1.839101 -0.951126 -0.323987 11 1 0 -2.067972 0.721186 0.177585 12 6 0 -1.438264 0.489519 -1.885308 13 6 0 -2.716226 0.576356 -2.561249 14 6 0 -3.808980 1.411941 -1.956901 15 1 0 -4.723229 1.370167 -2.553323 16 1 0 -4.049277 1.111374 -0.935008 17 1 0 -3.452383 2.451644 -1.917553 18 1 0 -2.657976 0.637321 -3.643907 19 1 0 -0.727846 -0.112215 -2.466476 20 1 0 0.388320 1.122741 0.098538 21 1 0 0.661161 -0.539908 -0.410663 22 1 0 -1.022101 1.625761 -1.913512 23 8 0 -0.498991 3.053999 -1.948962 24 6 0 -1.031414 3.524298 -3.119081 25 1 0 -1.697525 4.418846 -2.994083 26 1 0 -0.275684 3.833935 -3.886716 27 1 0 -1.695875 2.793022 -3.672500 28 35 0 -3.707845 -1.565683 -2.672649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533756 0.000000 3 C 2.560655 1.532426 0.000000 4 H 3.514794 2.187119 1.096394 0.000000 5 H 2.829828 2.182700 1.097310 1.771262 0.000000 6 H 2.827435 2.182567 1.097241 1.771420 1.769702 7 H 2.161493 1.099610 2.162632 2.505542 3.082790 8 H 2.161620 1.099609 2.163087 2.507561 2.528418 9 C 1.534021 2.566561 3.936144 4.747780 4.259008 10 H 2.173679 2.799709 4.231242 4.910965 4.458993 11 H 2.152920 2.791725 4.217941 4.902128 4.779840 12 C 2.547752 3.927308 5.108227 6.041662 5.262965 13 C 3.887906 5.123507 6.428497 7.295409 6.635244 14 C 4.557433 5.567619 6.956160 7.718137 7.371933 15 H 5.600257 6.588217 8.005411 8.746639 8.400319 16 H 4.315375 5.060843 6.518929 7.165581 7.036862 17 H 4.671828 5.729405 7.006075 7.800465 7.481727 18 H 4.688892 6.028561 7.247639 8.169084 7.350384 19 H 2.756914 4.197923 5.197567 6.184253 5.120165 20 H 1.099130 2.164243 2.792977 3.798941 3.157516 21 H 1.100835 2.160702 2.781572 3.790029 2.602763 22 H 2.786540 4.212721 5.214478 6.195323 5.449886 23 O 3.677255 4.982330 5.720640 6.700885 6.031137 24 C 4.867689 6.237480 7.047057 8.037380 7.304322 25 H 5.623027 6.880043 7.730458 8.661394 8.104048 26 H 5.531326 6.946291 7.599547 8.630754 7.744498 27 H 4.998985 6.422351 7.388313 8.380029 7.589407 28 Br 4.964694 5.857462 7.244104 7.952677 7.319046 6 7 8 9 10 6 H 0.000000 7 H 2.529413 0.000000 8 H 3.083051 1.756791 0.000000 9 C 4.259588 2.793715 2.790085 0.000000 10 H 4.792419 3.112722 2.572049 1.100658 0.000000 11 H 4.438482 2.568037 3.115607 1.099049 1.760847 12 C 5.270065 4.222176 4.210084 1.532272 2.161910 13 C 6.621595 5.259043 5.273128 2.561477 2.847436 14 C 7.083918 5.400143 5.767793 3.149844 3.482947 15 H 8.165947 6.412785 6.704309 4.149064 4.321636 16 H 6.721997 4.755928 5.186631 2.880676 3.084174 17 H 6.962497 5.484593 6.123379 3.480248 4.089129 18 H 7.401777 6.248689 6.184954 3.507293 3.770357 19 H 5.410120 4.736568 4.401410 2.172167 2.555175 20 H 2.613224 2.513951 3.069402 2.156494 3.072597 21 H 3.140545 3.067447 2.515223 2.164174 2.535335 22 H 5.120231 4.390617 4.764989 2.202510 3.135989 23 O 5.330681 5.025671 5.755134 3.486232 4.525204 24 C 6.689434 6.279484 6.923015 4.410873 5.338008 25 H 7.321492 6.758736 7.590637 5.071434 5.998838 26 H 7.177448 7.092265 7.658107 5.252914 6.167181 27 H 7.188047 6.518638 6.952226 4.260829 5.025107 28 Br 7.756267 6.106108 5.542222 3.604704 3.063674 11 12 13 14 15 11 H 0.000000 12 C 2.169270 0.000000 13 C 2.818230 1.448317 0.000000 14 C 2.839769 2.544854 1.502514 0.000000 15 H 3.863862 3.465946 2.158300 1.092390 0.000000 16 H 2.305577 2.847308 2.169776 1.091947 1.772040 17 H 3.049703 2.812054 2.114941 1.099859 1.785733 18 H 3.867679 2.145277 1.085936 2.184224 2.447797 19 H 3.079213 1.097512 2.106363 3.475069 4.262404 20 H 2.490153 2.770022 4.124464 4.682499 5.763811 21 H 3.063423 2.764396 4.156659 5.116906 6.101724 22 H 2.506948 1.210386 2.095441 2.795406 3.764710 23 O 3.525043 2.731821 3.380790 3.694922 4.587454 24 C 4.449708 3.301153 3.440949 3.677987 4.311596 25 H 4.885632 4.090991 3.998728 3.817783 4.317823 26 H 5.424025 4.067228 4.280763 4.698343 5.256306 27 H 4.387952 2.926866 2.681343 3.052192 3.527315 28 Br 4.005345 3.161449 2.363060 3.064109 3.108771 16 17 18 19 20 16 H 0.000000 17 H 1.765786 0.000000 18 H 3.081976 2.627384 0.000000 19 H 3.856743 3.781242 2.381921 0.000000 20 H 4.556382 4.536696 4.849891 3.057816 0.000000 21 H 5.018954 5.304842 4.780838 2.517664 1.760150 22 H 3.222710 2.566782 2.578249 1.847408 2.508119 23 O 4.172102 3.014357 3.657101 3.216381 2.951159 24 C 4.438454 2.907808 3.354964 3.707057 4.258661 25 H 4.550813 2.847513 3.955334 4.663599 4.977887 26 H 5.510438 3.984941 3.994072 4.218250 4.865565 27 H 3.982500 2.506332 2.360827 3.291197 4.621086 28 Br 3.209767 4.095649 2.626556 3.321968 5.629002 21 22 23 24 25 21 H 0.000000 22 H 3.127627 0.000000 23 O 4.077805 1.521435 0.000000 24 C 5.168957 2.248984 1.368881 0.000000 25 H 6.068501 3.070042 2.095607 1.122294 0.000000 26 H 5.664904 3.053966 2.100727 1.120833 1.777794 27 H 5.225288 2.215967 2.114527 1.132495 1.761692 28 Br 5.025635 4.239673 5.671149 5.768058 6.321336 26 27 28 26 H 0.000000 27 H 1.773790 0.000000 28 Br 6.512263 4.903676 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 -2.420651 -0.526625 0.268028 2 6 0 -3.326791 -1.532873 -0.452238 3 6 0 -4.749670 -1.579788 0.114811 4 1 0 -5.372754 -2.305255 -0.421419 5 1 0 -4.743757 -1.864253 1.174591 6 1 0 -5.237840 -0.600051 0.039022 7 1 0 -3.368004 -1.281825 -1.522014 8 1 0 -2.875814 -2.533956 -0.392311 9 6 0 -0.992786 -0.477642 -0.290562 10 1 0 -0.535161 -1.477706 -0.246997 11 1 0 -1.042208 -0.206008 -1.354367 12 6 0 -0.105338 0.518519 0.463067 13 6 0 1.249006 0.728248 -0.005321 14 6 0 1.477172 1.101352 -1.442779 15 1 0 2.541289 1.204746 -1.667012 16 1 0 1.046854 0.376455 -2.136824 17 1 0 0.976579 2.064116 -1.622175 18 1 0 1.901195 1.241076 0.695332 19 1 0 -0.118580 0.301649 1.538857 20 1 0 -2.862647 0.477495 0.201169 21 1 0 -2.384640 -0.777150 1.339372 22 1 0 -0.625168 1.603450 0.329892 23 8 0 -1.278585 2.967191 0.162493 24 6 0 -0.223777 3.816060 0.364074 25 1 0 -0.005419 4.492136 -0.504711 26 1 0 -0.336827 4.503768 1.241881 27 1 0 0.773019 3.309322 0.543403 28 35 0 2.487302 -1.272830 0.209997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7609986 0.4098511 0.2844613 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 784.9320391396 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000324 0.000190 0.003034 Ang= -0.35 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= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 510. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1500 480. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1767 378. Error on total polarization charges = 0.01234 SCF Done: E(RB3LYP) = -2962.69710863 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195671 0.000008612 0.000403344 2 6 -0.000065539 -0.000096773 -0.000021521 3 6 -0.000003374 0.000000134 -0.000019445 4 1 -0.000006156 0.000002988 0.000000529 5 1 -0.000001314 0.000006188 0.000007647 6 1 -0.000007364 0.000005236 0.000004602 7 1 0.000000039 -0.000001968 0.000006574 8 1 -0.000001871 -0.000020990 0.000036684 9 6 -0.000394832 0.001171639 -0.000092968 10 1 0.000018969 -0.000059762 -0.000103779 11 1 0.000016728 -0.000180995 0.000078506 12 6 0.003968368 -0.000626712 0.000884228 13 6 -0.001109352 -0.002250522 -0.001142935 14 6 -0.003495762 0.000795188 0.000153015 15 1 -0.000159082 0.000987685 -0.000057904 16 1 0.000094384 -0.001044628 0.000599260 17 1 -0.000627752 -0.000418629 -0.000233816 18 1 0.000047137 0.000228184 0.000142821 19 1 0.000299250 0.000359409 -0.000197707 20 1 0.000447126 -0.000413335 -0.000156304 21 1 0.000023928 0.000078534 -0.000028013 22 1 0.000825055 -0.000416991 -0.001010758 23 8 -0.003558709 0.000000732 -0.004239233 24 6 -0.000789539 0.000788606 0.001268378 25 1 0.000911733 -0.000127841 -0.000296555 26 1 -0.000142565 -0.000330756 0.000252048 27 1 0.003776018 0.000142484 0.003188397 28 35 0.000130146 0.001414282 0.000574905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239233 RMS 0.001125033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004415408 RMS 0.000737049 Search for a saddle point. Step number 40 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04890 -0.00001 0.00177 0.00199 0.00223 Eigenvalues --- 0.00263 0.00325 0.00425 0.00600 0.00705 Eigenvalues --- 0.01208 0.01373 0.01959 0.02372 0.02745 Eigenvalues --- 0.03016 0.03188 0.03293 0.03631 0.03923 Eigenvalues --- 0.03964 0.03993 0.04032 0.04075 0.04405 Eigenvalues --- 0.04712 0.04720 0.04918 0.05830 0.06400 Eigenvalues --- 0.06637 0.06881 0.07086 0.07315 0.07500 Eigenvalues --- 0.07660 0.08130 0.08463 0.09876 0.10824 Eigenvalues --- 0.11306 0.11737 0.12483 0.12530 0.13169 Eigenvalues --- 0.13469 0.13595 0.13835 0.14711 0.16121 Eigenvalues --- 0.16596 0.19178 0.19939 0.22337 0.22756 Eigenvalues --- 0.26117 0.27262 0.27468 0.27769 0.28397 Eigenvalues --- 0.29390 0.30914 0.31037 0.32088 0.32230 Eigenvalues --- 0.32399 0.32849 0.33231 0.33306 0.33326 Eigenvalues --- 0.33431 0.33514 0.33670 0.33704 0.34475 Eigenvalues --- 0.35175 0.37963 0.41100 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71987 0.46568 0.38847 -0.11518 -0.10342 A35 D61 D63 R26 D52 1 -0.08930 -0.08037 -0.07342 0.06119 -0.06048 RFO step: Lambda0=8.901805203D-06 Lambda=-1.67215433D-03. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 75 Max:0.193054 RMS: 22754.8 Conv:0.136985 Iteration 1 RMS(Cart)= 0.05871044 RMS(Int)= 0.01943791 SLEqS3 Cycle: 257 Max:0.330198E-01 RMS:0.601788E-02 Conv:0.104667E-02 Iteration 2 RMS(Cart)= 0.04970199 RMS(Int)= 0.00721152 Iteration 3 RMS(Cart)= 0.02790663 RMS(Int)= 0.00114916 Iteration 4 RMS(Cart)= 0.00056917 RMS(Int)= 0.00096564 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.00096564 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89838 0.00003 0.00000 0.00009 0.00009 2.89846 R2 2.89888 0.00024 0.00000 -0.00028 -0.00028 2.89860 R3 2.07705 -0.00022 0.00000 -0.00051 -0.00051 2.07655 R4 2.08028 -0.00001 0.00000 0.00036 0.00036 2.08064 R5 2.89586 -0.00002 0.00000 -0.00000 -0.00000 2.89586 R6 2.07796 -0.00000 0.00000 0.00004 0.00004 2.07801 R7 2.07796 0.00003 0.00000 0.00022 0.00022 2.07818 R8 2.07188 -0.00000 0.00000 0.00005 0.00005 2.07194 R9 2.07362 0.00000 0.00000 0.00003 0.00003 2.07365 R10 2.07349 -0.00001 0.00000 0.00001 0.00001 2.07349 R11 2.07994 0.00004 0.00000 0.00032 0.00032 2.08026 R12 2.07690 -0.00007 0.00000 0.00032 0.00032 2.07722 R13 2.89557 -0.00004 0.00000 -0.00011 -0.00011 2.89546 R14 2.73692 0.00296 0.00000 0.03518 0.03431 2.77124 R15 2.07400 0.00010 0.00000 -0.00011 -0.00011 2.07389 R16 2.28730 -0.00017 0.00000 0.03544 0.03667 2.32396 R17 2.83934 0.00232 0.00000 0.03728 0.03689 2.87624 R18 2.05212 -0.00013 0.00000 0.00069 0.00069 2.05281 R19 4.46554 -0.00080 0.00000 -0.03074 -0.03055 4.43498 R20 2.06432 0.00012 0.00000 0.00129 0.00129 2.06561 R21 2.06348 0.00106 0.00000 0.00588 0.00561 2.06909 R22 2.07843 -0.00003 0.00000 -0.02211 -0.02330 2.05514 R23 6.06558 -0.00057 0.00000 -0.02255 -0.02250 6.04308 R24 4.73628 0.00124 0.00000 0.01278 0.01153 4.74781 R25 2.87510 -0.00009 0.00000 -0.02505 -0.02394 2.85116 R26 2.58681 -0.00442 0.00000 -0.02323 -0.02129 2.56552 R27 2.12083 -0.00068 0.00000 -0.00445 -0.00445 2.11638 R28 2.11807 -0.00035 0.00000 0.00078 0.00078 2.11885 R29 2.14011 -0.00285 0.00000 -0.04544 -0.04529 2.09482 A1 1.98216 -0.00029 0.00000 -0.00128 -0.00129 1.98088 A2 1.91050 0.00004 0.00000 0.00196 0.00196 1.91247 A3 1.90398 0.00011 0.00000 -0.00115 -0.00115 1.90282 A4 1.89968 0.00041 0.00000 0.00318 0.00318 1.90285 A5 1.90837 -0.00005 0.00000 -0.00200 -0.00201 1.90636 A6 1.85486 -0.00022 0.00000 -0.00067 -0.00067 1.85419 A7 1.97673 -0.00004 0.00000 0.00016 0.00016 1.97690 A8 1.90628 0.00001 0.00000 0.00009 0.00009 1.90637 A9 1.90645 0.00004 0.00000 0.00038 0.00038 1.90684 A10 1.90941 0.00003 0.00000 0.00019 0.00019 1.90960 A11 1.91003 -0.00002 0.00000 -0.00055 -0.00055 1.90948 A12 1.85068 -0.00001 0.00000 -0.00031 -0.00031 1.85037 A13 1.94653 -0.00001 0.00000 0.00021 0.00021 1.94675 A14 1.93940 -0.00001 0.00000 -0.00026 -0.00026 1.93914 A15 1.93929 0.00001 0.00000 0.00019 0.00019 1.93947 A16 1.87956 0.00000 0.00000 -0.00011 -0.00011 1.87945 A17 1.87989 0.00000 0.00000 0.00000 0.00000 1.87989 A18 1.87610 0.00000 0.00000 -0.00004 -0.00004 1.87606 A19 1.92152 -0.00053 0.00000 -0.00457 -0.00455 1.91697 A20 1.89494 0.00003 0.00000 0.00212 0.00210 1.89704 A21 1.96141 0.00079 0.00000 0.00755 0.00754 1.96895 A22 1.85623 0.00010 0.00000 -0.00185 -0.00185 1.85438 A23 1.90756 -0.00030 0.00000 -0.00424 -0.00423 1.90333 A24 1.91923 -0.00014 0.00000 0.00051 0.00048 1.91971 A25 2.06766 -0.00050 0.00000 -0.01864 -0.01811 2.04955 A26 1.92480 0.00019 0.00000 0.01382 0.01305 1.93785 A27 1.85447 0.00067 0.00000 -0.00696 -0.00454 1.84992 A28 1.93574 0.00032 0.00000 -0.00999 -0.00929 1.92645 A29 1.80928 -0.00067 0.00000 0.04782 0.04507 1.85434 A30 1.85437 0.00000 0.00000 -0.02570 -0.02575 1.82862 A31 2.07986 0.00077 0.00000 0.03751 0.03636 2.11622 A32 2.00571 -0.00074 0.00000 -0.01960 -0.02014 1.98557 A33 1.91551 0.00055 0.00000 -0.01602 -0.01379 1.90171 A34 1.99194 -0.00013 0.00000 -0.01868 -0.01749 1.97445 A35 1.79044 -0.00082 0.00000 -0.00745 -0.00813 1.78231 A36 1.59720 0.00030 0.00000 0.02006 0.01975 1.61695 A37 1.94745 0.00024 0.00000 0.00104 0.00058 1.94803 A38 1.96426 0.00008 0.00000 -0.00138 0.00009 1.96435 A39 1.88000 -0.00068 0.00000 0.02713 0.02490 1.90489 A40 1.89257 0.00012 0.00000 0.00542 0.00508 1.89765 A41 1.90396 -0.00001 0.00000 -0.01733 -0.01507 1.88888 A42 1.87347 0.00023 0.00000 -0.01630 -0.01705 1.85642 A43 1.26562 -0.00021 0.00000 0.00126 0.00049 1.26611 A44 1.90808 0.00127 0.00000 0.09344 0.09095 1.99904 A45 3.14159 -0.00141 0.00000 -0.19241 -0.19119 2.95040 A46 1.78105 0.00205 0.00000 0.07081 0.07091 1.85196 A47 1.99269 0.00119 0.00000 0.02299 0.02334 2.01603 A48 2.00214 -0.00016 0.00000 -0.00887 -0.00871 1.99344 A49 2.00874 -0.00232 0.00000 -0.03696 -0.03795 1.97079 A50 1.82996 -0.00023 0.00000 -0.00125 -0.00133 1.82863 A51 1.79351 0.00090 0.00000 0.00622 0.00689 1.80040 A52 1.81245 0.00083 0.00000 0.02150 0.02136 1.83381 A53 1.72842 0.00111 0.00000 0.05972 0.05729 1.78571 A54 0.74231 0.00075 0.00000 0.01141 0.01179 0.75410 D1 3.13778 -0.00021 0.00000 -0.01809 -0.01809 3.11969 D2 -1.01274 -0.00019 0.00000 -0.01767 -0.01767 -1.03041 D3 1.00419 -0.00018 0.00000 -0.01778 -0.01778 0.98641 D4 -1.01847 0.00015 0.00000 -0.01344 -0.01344 -1.03190 D5 1.11420 0.00016 0.00000 -0.01302 -0.01302 1.10119 D6 3.13113 0.00017 0.00000 -0.01312 -0.01312 3.11800 D7 1.00442 -0.00003 0.00000 -0.01380 -0.01380 0.99063 D8 3.13709 -0.00001 0.00000 -0.01337 -0.01338 3.12372 D9 -1.12917 -0.00000 0.00000 -0.01348 -0.01348 -1.14265 D10 -0.99421 0.00002 0.00000 -0.02259 -0.02259 -1.01680 D11 1.03131 -0.00013 0.00000 -0.02612 -0.02612 1.00519 D12 -3.12498 0.00023 0.00000 -0.01909 -0.01908 3.13913 D13 -3.12716 -0.00013 0.00000 -0.02656 -0.02656 3.12946 D14 -1.10164 -0.00028 0.00000 -0.03009 -0.03010 -1.13174 D15 1.02526 0.00008 0.00000 -0.02306 -0.02306 1.00220 D16 1.13670 -0.00007 0.00000 -0.02642 -0.02642 1.11029 D17 -3.12096 -0.00022 0.00000 -0.02995 -0.02995 3.13227 D18 -0.99406 0.00014 0.00000 -0.02292 -0.02291 -1.01697 D19 3.13919 0.00000 0.00000 -0.00214 -0.00214 3.13706 D20 -1.04663 -0.00001 0.00000 -0.00231 -0.00231 -1.04894 D21 1.04149 -0.00000 0.00000 -0.00241 -0.00241 1.03908 D22 1.00827 -0.00000 0.00000 -0.00251 -0.00251 1.00576 D23 3.10563 -0.00001 0.00000 -0.00268 -0.00268 3.10295 D24 -1.08943 -0.00001 0.00000 -0.00278 -0.00278 -1.09221 D25 -1.01240 0.00001 0.00000 -0.00193 -0.00193 -1.01433 D26 1.08496 0.00000 0.00000 -0.00211 -0.00211 1.08286 D27 -3.11010 0.00000 0.00000 -0.00220 -0.00220 -3.11230 D28 -3.07943 -0.00023 0.00000 -0.05897 -0.05817 -3.13761 D29 0.94725 -0.00043 0.00000 -0.04103 -0.04104 0.90621 D30 -1.05528 -0.00089 0.00000 -0.01389 -0.01469 -1.06997 D31 1.06509 0.00012 0.00000 -0.05524 -0.05444 1.01065 D32 -1.19142 -0.00008 0.00000 -0.03730 -0.03730 -1.22872 D33 3.08924 -0.00054 0.00000 -0.01016 -0.01095 3.07829 D34 -0.96641 0.00024 0.00000 -0.05084 -0.05004 -1.01645 D35 3.06026 0.00004 0.00000 -0.03290 -0.03290 3.02736 D36 1.05774 -0.00041 0.00000 -0.00576 -0.00655 1.05119 D37 0.93881 0.00002 0.00000 0.01794 0.01766 0.95647 D38 -2.88604 -0.00020 0.00000 0.00865 0.00771 -2.87833 D39 -1.11620 0.00013 0.00000 0.01484 0.01469 -1.10151 D40 -3.09292 0.00016 0.00000 0.01083 0.01100 -3.08192 D41 -0.63459 -0.00006 0.00000 0.00154 0.00105 -0.63354 D42 1.13526 0.00026 0.00000 0.00774 0.00803 1.14329 D43 -1.10939 -0.00005 0.00000 0.00187 0.00058 -1.10881 D44 1.34894 -0.00027 0.00000 -0.00742 -0.00936 1.33958 D45 3.11879 0.00006 0.00000 -0.00122 -0.00239 3.11640 D46 -1.05145 0.00020 0.00000 0.00417 0.00335 -1.04810 D47 1.14035 -0.00040 0.00000 0.00449 0.00436 1.14471 D48 -3.10144 -0.00033 0.00000 0.00400 0.00268 -3.09876 D49 -3.11715 -0.00089 0.00000 -0.00891 -0.01083 -3.12798 D50 -0.98490 -0.00049 0.00000 -0.00207 -0.00370 -0.98860 D51 1.07678 -0.00059 0.00000 -0.00553 -0.00862 1.06816 D52 0.70261 -0.00044 0.00000 0.00088 0.00021 0.70283 D53 2.83486 -0.00004 0.00000 0.00772 0.00735 2.84221 D54 -1.38664 -0.00015 0.00000 0.00426 0.00243 -1.38422 D55 -0.99818 -0.00036 0.00000 -0.01294 -0.01330 -1.01148 D56 1.13406 0.00004 0.00000 -0.00610 -0.00616 1.12790 D57 -3.08744 -0.00006 0.00000 -0.00956 -0.01108 -3.09852 D58 1.79303 0.00083 0.00000 0.03519 0.03504 1.82808 D59 -0.43474 0.00011 0.00000 0.00378 0.00425 -0.43048 D60 -2.44439 0.00027 0.00000 0.01888 0.01838 -2.42601 D61 -0.75135 -0.00017 0.00000 0.00443 0.00411 -0.74723 D62 1.41162 0.00029 0.00000 0.00874 0.00862 1.42025 D63 -2.81686 0.00047 0.00000 -0.01764 -0.01553 -2.83239 D64 0.43208 -0.00111 0.00000 -0.04437 -0.04675 0.38532 D65 -1.68456 -0.00100 0.00000 -0.05175 -0.05339 -1.73794 D66 2.55136 -0.00127 0.00000 -0.04001 -0.04254 2.50882 D67 0.63479 0.00024 0.00000 0.00251 0.00193 0.63672 D68 -2.53589 -0.00129 0.00000 0.11655 0.12155 -2.41434 D69 -1.68654 -0.00052 0.00000 -0.06972 -0.07113 -1.75767 D70 2.10739 0.00082 0.00000 0.13838 0.13783 2.24523 D71 -2.06304 0.00134 0.00000 0.14813 0.14789 -1.91514 D72 0.03877 0.00047 0.00000 0.14045 0.14008 0.17885 D73 1.05735 0.00136 0.00000 -0.03729 -0.03708 1.02027 D74 -1.11954 0.00060 0.00000 -0.04852 -0.04848 -1.16802 D75 -3.02288 0.00027 0.00000 -0.05626 -0.05661 -3.07949 Item Value Threshold Converged? Maximum Force 0.004415 0.000015 NO RMS Force 0.000737 0.000010 NO Maximum Displacement 0.267948 0.000060 NO RMS Displacement 0.087013 0.000040 NO Predicted change in Energy=-9.820473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016561 0.071719 0.170007 2 6 0 0.056398 -0.294463 1.658923 3 6 0 1.476330 -0.339487 2.233459 4 1 0 1.471523 -0.598981 3.298720 5 1 0 2.090255 -1.084440 1.711665 6 1 0 1.976251 0.631624 2.128730 7 1 0 -0.544650 0.430730 2.226399 8 1 0 -0.428133 -1.270775 1.805342 9 6 0 -1.400057 0.088475 -0.417934 10 1 0 -1.870619 -0.898016 -0.286691 11 1 0 -2.011207 0.799532 0.155805 12 6 0 -1.421957 0.459298 -1.904435 13 6 0 -2.728346 0.510740 -2.568702 14 6 0 -3.857026 1.375195 -2.025194 15 1 0 -4.761543 1.284778 -2.632224 16 1 0 -4.105748 1.136345 -0.985998 17 1 0 -3.544338 2.416769 -2.033805 18 1 0 -2.667893 0.520330 -3.653275 19 1 0 -0.726534 -0.167565 -2.477008 20 1 0 0.477977 1.057801 0.020893 21 1 0 0.634165 -0.645427 -0.392603 22 1 0 -0.953924 1.594196 -1.977464 23 8 0 -0.600103 3.058638 -1.896198 24 6 0 -1.043997 3.618064 -3.050805 25 1 0 -1.684596 4.528778 -2.930398 26 1 0 -0.228224 3.933074 -3.752570 27 1 0 -1.685533 2.934814 -3.642782 28 35 0 -3.687002 -1.631122 -2.532631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533801 0.000000 3 C 2.560830 1.532424 0.000000 4 H 3.515053 2.187291 1.096422 0.000000 5 H 2.830834 2.182526 1.097328 1.771227 0.000000 6 H 2.826742 2.182703 1.097245 1.771445 1.769694 7 H 2.161619 1.099633 2.162786 2.505021 3.082761 8 H 2.162027 1.099724 2.162767 2.508023 2.527009 9 C 1.533872 2.565393 3.935307 4.746798 4.253611 10 H 2.170347 2.804119 4.226722 4.910652 4.440349 11 H 2.154474 2.780500 4.216269 4.895218 4.774101 12 C 2.553989 3.930802 5.114713 6.046900 5.272090 13 C 3.902279 5.126009 6.439172 7.300481 6.639658 14 C 4.639249 5.628087 7.037112 7.786839 7.442048 15 H 5.670475 6.642327 8.076148 8.807710 8.451609 16 H 4.411713 5.134811 6.610792 7.244040 7.113348 17 H 4.799589 5.826862 7.142380 7.917666 7.618113 18 H 4.693084 6.025371 7.250345 8.168100 7.348322 19 H 2.759735 4.211296 5.202948 6.194886 5.130297 20 H 1.098862 2.165523 2.800816 3.804762 3.169755 21 H 1.101028 2.160034 2.774716 3.785392 2.596320 22 H 2.805603 4.220319 5.232316 6.207329 5.481951 23 O 3.683906 4.930838 5.736976 6.682588 6.117172 24 C 4.906626 6.220955 7.066662 8.026692 7.390413 25 H 5.689624 6.881612 7.768969 8.663539 8.204052 26 H 5.509682 6.872943 7.549360 8.552740 7.772301 27 H 5.062786 6.447529 7.432943 8.404711 7.686422 28 Br 4.890839 5.776576 7.144504 7.853684 7.189549 6 7 8 9 10 6 H 0.000000 7 H 2.530778 0.000000 8 H 3.082980 1.756696 0.000000 9 C 4.263797 2.800243 2.781214 0.000000 10 H 4.792960 3.136779 2.568329 1.100826 0.000000 11 H 4.452016 2.564014 3.084358 1.099219 1.759897 12 C 5.276735 4.223064 4.212277 1.532212 2.158864 13 C 6.649339 5.269528 5.253288 2.562901 2.815646 14 C 7.199660 5.471736 5.781995 3.205562 3.483632 15 H 8.275939 6.489823 6.708300 4.199262 4.315502 16 H 6.851787 4.847557 5.206789 2.956601 3.102170 17 H 7.140752 5.576004 6.168287 3.553861 4.103845 18 H 7.417010 6.251941 6.166124 3.501619 3.739150 19 H 5.399683 4.744795 4.432227 2.181508 2.576816 20 H 2.620960 2.510626 3.070433 2.158512 3.071763 21 H 3.128766 3.067065 2.520020 2.162710 2.519714 22 H 5.135494 4.381053 4.774320 2.213225 3.148041 23 O 5.359855 4.889252 5.698665 3.412779 4.456437 24 C 6.698381 6.185251 6.918251 4.417781 5.358975 25 H 7.361004 6.684761 7.592150 5.109768 6.039362 26 H 7.095701 6.936470 7.616455 5.222445 6.168405 27 H 7.212745 6.482233 6.996434 4.310776 5.097862 28 Br 7.675985 6.064156 5.437655 3.557959 2.980091 11 12 13 14 15 11 H 0.000000 12 C 2.169691 0.000000 13 C 2.832070 1.466475 0.000000 14 C 2.914651 2.604421 1.522038 0.000000 15 H 3.946253 3.516238 2.176479 1.093074 0.000000 16 H 2.409203 2.916273 2.189422 1.094916 1.778246 17 H 3.124154 2.890143 2.141238 1.087532 1.766663 18 H 3.875343 2.148145 1.086299 2.189858 2.451591 19 H 3.085022 1.097456 2.115598 3.519122 4.291234 20 H 2.506180 2.770350 4.157617 4.804109 5.877339 21 H 3.063763 2.780951 4.168765 5.188358 6.152662 22 H 2.510015 1.229789 2.161484 2.911742 3.875876 23 O 3.362364 2.726184 3.387250 3.668538 4.583219 24 C 4.377438 3.381541 3.567200 3.741052 4.409034 25 H 4.851659 4.205026 4.167117 3.934963 4.481077 26 H 5.317284 4.111900 4.400514 4.763904 5.368392 27 H 4.369754 3.036363 2.849077 3.124801 3.633962 28 Br 3.993001 3.145619 2.346891 3.053578 3.109185 16 17 18 19 20 16 H 0.000000 17 H 1.747159 0.000000 18 H 3.092130 2.643354 0.000000 19 H 3.916935 3.849055 2.371851 0.000000 20 H 4.693669 4.716735 4.866712 3.031811 0.000000 21 H 5.098392 5.434194 4.784825 2.534679 1.759647 22 H 3.335660 2.718464 2.626637 1.845278 2.516245 23 O 4.100392 3.016530 3.715654 3.280504 2.973355 24 C 4.449345 2.954505 3.549079 3.842006 4.278631 25 H 4.599051 2.953489 4.190117 4.814466 5.043265 26 H 5.523658 4.031122 4.196269 4.323264 4.796346 27 H 4.018759 2.512435 2.606698 3.450140 4.650427 28 Br 3.197858 4.081005 2.631192 3.302948 5.576544 21 22 23 24 25 21 H 0.000000 22 H 3.170129 0.000000 23 O 4.183815 1.508769 0.000000 24 C 5.297133 2.292644 1.357614 0.000000 25 H 6.212041 3.170763 2.099287 1.119939 0.000000 26 H 5.744194 3.024565 2.085437 1.121246 1.775344 27 H 5.363095 2.259600 2.060108 1.108528 1.745913 28 Br 4.921767 4.263872 5.650473 5.899825 6.489393 26 27 28 26 H 0.000000 27 H 1.769838 0.000000 28 Br 6.664209 5.107454 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 -2.386455 -0.566502 0.292954 2 6 0 -3.281525 -1.523735 -0.503979 3 6 0 -4.684798 -1.677876 0.092165 4 1 0 -5.301171 -2.363537 -0.501212 5 1 0 -4.638365 -2.071950 1.115238 6 1 0 -5.204930 -0.712645 0.133857 7 1 0 -3.362106 -1.165646 -1.540547 8 1 0 -2.798120 -2.509909 -0.560312 9 6 0 -0.970747 -0.431852 -0.281854 10 1 0 -0.485704 -1.419492 -0.315290 11 1 0 -1.044690 -0.090080 -1.323970 12 6 0 -0.091492 0.530180 0.523799 13 6 0 1.283694 0.738512 0.059029 14 6 0 1.576400 1.183993 -1.366619 15 1 0 2.650488 1.276992 -1.546890 16 1 0 1.151947 0.505670 -2.113987 17 1 0 1.117402 2.154869 -1.538213 18 1 0 1.927396 1.212241 0.794743 19 1 0 -0.099364 0.271495 1.590303 20 1 0 -2.853282 0.427505 0.331941 21 1 0 -2.322992 -0.917886 1.334474 22 1 0 -0.645039 1.626661 0.462998 23 8 0 -1.286513 2.944289 0.104181 24 6 0 -0.349531 3.897054 0.343807 25 1 0 -0.157961 4.608143 -0.499945 26 1 0 -0.575355 4.552899 1.224751 27 1 0 0.654008 3.473490 0.549570 28 35 0 2.448762 -1.294622 0.188950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421746 0.4186058 0.2851249 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 784.9058238668 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005642 0.003271 -0.004285 Ang= -0.89 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= 13585152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1786 378. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 1566 1537. Error on total polarization charges = 0.01247 SCF Done: E(RB3LYP) = -2962.69572740 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260160 -0.000304401 -0.000154316 2 6 0.000095514 0.000044157 0.000089571 3 6 0.000012150 0.000007174 0.000015293 4 1 -0.000004572 0.000014499 0.000000140 5 1 0.000003670 0.000018849 0.000008283 6 1 -0.000007314 0.000024110 0.000020704 7 1 -0.000000806 -0.000021218 -0.000029995 8 1 0.000031038 0.000024009 -0.000077762 9 6 0.000154543 0.000440836 -0.000679224 10 1 0.000139365 -0.000028103 0.000239340 11 1 -0.000041111 0.000422387 -0.000379617 12 6 -0.001281433 0.005536365 -0.002355743 13 6 0.001886666 0.002307076 0.002699629 14 6 0.001635942 -0.009198024 0.002135986 15 1 0.000485704 -0.001059808 0.000198271 16 1 0.000172788 -0.002135949 -0.001160814 17 1 0.004746271 0.006051987 -0.001634385 18 1 -0.000370237 0.000334091 -0.000539057 19 1 -0.000972147 -0.002294964 0.000520240 20 1 0.000317643 0.000052110 0.000007506 21 1 0.000049752 0.000136702 -0.000059819 22 1 -0.009908567 -0.001122788 0.000680060 23 8 0.003712090 0.000375119 0.008548827 24 6 0.003891931 0.001080255 -0.000711479 25 1 0.000381025 0.001278234 0.002283488 26 1 -0.000956474 0.000790683 -0.002065561 27 1 -0.004136059 -0.005241207 -0.007291292 28 35 0.000222787 0.002467820 -0.000308276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009908567 RMS 0.002544754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008015911 RMS 0.001703273 Search for a saddle point. Step number 41 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04866 -0.00872 0.00027 0.00198 0.00223 Eigenvalues --- 0.00265 0.00325 0.00434 0.00681 0.00979 Eigenvalues --- 0.01332 0.01801 0.02091 0.02527 0.02701 Eigenvalues --- 0.03160 0.03232 0.03605 0.03923 0.03963 Eigenvalues --- 0.03990 0.04016 0.04077 0.04404 0.04581 Eigenvalues --- 0.04712 0.04720 0.04921 0.05838 0.06380 Eigenvalues --- 0.06653 0.06958 0.07088 0.07315 0.07500 Eigenvalues --- 0.07689 0.08135 0.08505 0.09885 0.10873 Eigenvalues --- 0.11379 0.11716 0.12484 0.12544 0.13171 Eigenvalues --- 0.13469 0.13608 0.14001 0.15117 0.16121 Eigenvalues --- 0.16605 0.19470 0.20052 0.22541 0.22846 Eigenvalues --- 0.26441 0.27285 0.27477 0.27770 0.28399 Eigenvalues --- 0.29390 0.30917 0.31043 0.32094 0.32231 Eigenvalues --- 0.32402 0.32857 0.33232 0.33308 0.33326 Eigenvalues --- 0.33443 0.33514 0.33675 0.33706 0.34475 Eigenvalues --- 0.35175 0.38302 0.41246 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71866 0.45892 0.39253 -0.11936 -0.10279 A35 D61 D63 R26 D52 1 -0.08650 -0.08057 -0.06771 0.06466 -0.05965 RFO step: Lambda0=3.858907788D-05 Lambda=-9.98202849D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.08418171 RMS(Int)= 0.01790171 Iteration 2 RMS(Cart)= 0.03550727 RMS(Int)= 0.00422162 Iteration 3 RMS(Cart)= 0.00298807 RMS(Int)= 0.00248878 Iteration 4 RMS(Cart)= 0.00004478 RMS(Int)= 0.00248868 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00248868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 -0.00001 0.00000 0.00055 0.00055 2.89901 R2 2.89860 0.00015 0.00000 -0.00072 -0.00072 2.89788 R3 2.07655 0.00018 0.00000 0.00065 0.00065 2.07720 R4 2.08064 -0.00003 0.00000 0.00004 0.00004 2.08068 R5 2.89586 0.00002 0.00000 0.00005 0.00005 2.89591 R6 2.07801 -0.00003 0.00000 -0.00016 -0.00016 2.07784 R7 2.07818 -0.00004 0.00000 0.00005 0.00005 2.07823 R8 2.07194 -0.00001 0.00000 0.00003 0.00003 2.07196 R9 2.07365 -0.00001 0.00000 -0.00003 -0.00003 2.07362 R10 2.07349 0.00001 0.00000 0.00015 0.00015 2.07364 R11 2.08026 -0.00001 0.00000 0.00042 0.00042 2.08068 R12 2.07722 0.00010 0.00000 0.00055 0.00055 2.07777 R13 2.89546 -0.00118 0.00000 0.00260 0.00260 2.89806 R14 2.77124 -0.00660 0.00000 -0.04663 -0.04332 2.72792 R15 2.07389 0.00042 0.00000 0.00263 0.00263 2.07652 R16 2.32396 -0.00458 0.00000 -0.01695 -0.01516 2.30880 R17 2.87624 -0.00617 0.00000 -0.03665 -0.03233 2.84390 R18 2.05281 0.00052 0.00000 0.00218 0.00218 2.05499 R19 4.43498 -0.00097 0.00000 -0.02872 -0.02865 4.40633 R20 2.06561 -0.00043 0.00000 -0.00019 -0.00019 2.06542 R21 2.06909 -0.00054 0.00000 -0.00738 -0.00704 2.06205 R22 2.05514 0.00651 0.00000 0.04483 0.04297 2.09810 R23 6.04308 -0.00193 0.00000 0.00170 0.00175 6.04483 R24 4.74781 -0.00091 0.00000 0.01589 0.01024 4.75806 R25 2.85116 -0.00032 0.00000 -0.11754 -0.11599 2.73517 R26 2.56552 0.00493 0.00000 0.02357 0.02538 2.59090 R27 2.11638 0.00106 0.00000 -0.00354 -0.00354 2.11283 R28 2.11885 0.00082 0.00000 0.00234 0.00234 2.12119 R29 2.09482 0.00802 0.00000 0.05579 0.05349 2.14830 A1 1.98088 0.00009 0.00000 0.00009 0.00009 1.98097 A2 1.91247 -0.00012 0.00000 -0.00392 -0.00392 1.90854 A3 1.90282 0.00002 0.00000 -0.00145 -0.00145 1.90137 A4 1.90285 0.00012 0.00000 0.00210 0.00210 1.90495 A5 1.90636 -0.00004 0.00000 0.00003 0.00003 1.90639 A6 1.85419 -0.00008 0.00000 0.00339 0.00338 1.85757 A7 1.97690 0.00007 0.00000 0.00049 0.00049 1.97739 A8 1.90637 -0.00001 0.00000 -0.00042 -0.00042 1.90595 A9 1.90684 -0.00008 0.00000 -0.00005 -0.00005 1.90679 A10 1.90960 -0.00004 0.00000 -0.00016 -0.00016 1.90944 A11 1.90948 0.00003 0.00000 0.00007 0.00007 1.90955 A12 1.85037 0.00002 0.00000 0.00005 0.00005 1.85041 A13 1.94675 -0.00001 0.00000 0.00011 0.00011 1.94686 A14 1.93914 0.00001 0.00000 0.00013 0.00013 1.93927 A15 1.93947 -0.00001 0.00000 0.00003 0.00003 1.93950 A16 1.87945 0.00000 0.00000 0.00004 0.00004 1.87949 A17 1.87989 -0.00000 0.00000 -0.00025 -0.00025 1.87964 A18 1.87606 0.00000 0.00000 -0.00007 -0.00007 1.87599 A19 1.91697 -0.00011 0.00000 -0.00365 -0.00366 1.91331 A20 1.89704 0.00044 0.00000 -0.00032 -0.00032 1.89671 A21 1.96895 -0.00050 0.00000 0.00292 0.00292 1.97186 A22 1.85438 0.00002 0.00000 0.00059 0.00059 1.85497 A23 1.90333 0.00047 0.00000 0.00294 0.00295 1.90627 A24 1.91971 -0.00030 0.00000 -0.00265 -0.00264 1.91707 A25 2.04955 0.00060 0.00000 0.00611 0.00556 2.05512 A26 1.93785 -0.00012 0.00000 -0.01873 -0.01888 1.91897 A27 1.84992 -0.00232 0.00000 -0.02202 -0.01914 1.83078 A28 1.92645 -0.00087 0.00000 0.00413 0.00498 1.93143 A29 1.85434 0.00176 0.00000 -0.00778 -0.00985 1.84450 A30 1.82862 0.00106 0.00000 0.04276 0.04153 1.87015 A31 2.11622 -0.00187 0.00000 -0.04725 -0.04516 2.07106 A32 1.98557 0.00169 0.00000 0.02835 0.02522 2.01079 A33 1.90171 0.00037 0.00000 0.03612 0.03707 1.93879 A34 1.97445 0.00012 0.00000 0.00163 0.00261 1.97706 A35 1.78231 0.00082 0.00000 -0.00291 -0.00458 1.77773 A36 1.61695 -0.00096 0.00000 -0.00263 -0.00278 1.61417 A37 1.94803 -0.00008 0.00000 -0.00264 -0.00362 1.94441 A38 1.96435 0.00056 0.00000 0.01308 0.01422 1.97857 A39 1.90489 -0.00265 0.00000 -0.05624 -0.05700 1.84789 A40 1.89765 -0.00045 0.00000 -0.00604 -0.00599 1.89166 A41 1.88888 0.00039 0.00000 0.00124 0.00258 1.89146 A42 1.85642 0.00234 0.00000 0.05288 0.05128 1.90770 A43 1.26611 -0.00063 0.00000 -0.02749 -0.02790 1.23821 A44 1.99904 -0.00259 0.00000 -0.03959 -0.04783 1.95120 A45 2.95040 0.00710 0.00000 0.15138 0.14786 3.09826 A46 1.85196 -0.00476 0.00000 -0.11109 -0.11468 1.73728 A47 2.01603 -0.00432 0.00000 -0.04041 -0.04078 1.97525 A48 1.99344 0.00336 0.00000 0.03836 0.04300 2.03643 A49 1.97079 0.00161 0.00000 -0.01323 -0.02150 1.94929 A50 1.82863 -0.00031 0.00000 0.00009 0.00029 1.82893 A51 1.80040 0.00214 0.00000 0.03084 0.03756 1.83796 A52 1.83381 -0.00261 0.00000 -0.01403 -0.01584 1.81797 A53 1.78571 -0.00248 0.00000 0.07534 0.06882 1.85453 A54 0.75410 -0.00086 0.00000 -0.00490 -0.00374 0.75036 D1 3.11969 0.00000 0.00000 -0.02798 -0.02798 3.09170 D2 -1.03041 -0.00000 0.00000 -0.02816 -0.02816 -1.05857 D3 0.98641 -0.00003 0.00000 -0.02837 -0.02837 0.95804 D4 -1.03190 0.00013 0.00000 -0.02810 -0.02810 -1.06000 D5 1.10119 0.00012 0.00000 -0.02827 -0.02827 1.07291 D6 3.11800 0.00010 0.00000 -0.02848 -0.02848 3.08952 D7 0.99063 -0.00002 0.00000 -0.02703 -0.02703 0.96360 D8 3.12372 -0.00002 0.00000 -0.02721 -0.02721 3.09651 D9 -1.14265 -0.00005 0.00000 -0.02742 -0.02742 -1.17007 D10 -1.01680 -0.00002 0.00000 -0.03908 -0.03908 -1.05588 D11 1.00519 0.00019 0.00000 -0.04057 -0.04057 0.96462 D12 3.13913 -0.00020 0.00000 -0.04223 -0.04222 3.09690 D13 3.12946 -0.00001 0.00000 -0.03563 -0.03563 3.09383 D14 -1.13174 0.00020 0.00000 -0.03712 -0.03712 -1.16886 D15 1.00220 -0.00020 0.00000 -0.03878 -0.03878 0.96342 D16 1.11029 0.00004 0.00000 -0.04085 -0.04086 1.06943 D17 3.13227 0.00025 0.00000 -0.04235 -0.04235 3.08993 D18 -1.01697 -0.00014 0.00000 -0.04400 -0.04400 -1.06097 D19 3.13706 0.00001 0.00000 -0.00531 -0.00531 3.13174 D20 -1.04894 0.00002 0.00000 -0.00510 -0.00510 -1.05404 D21 1.03908 0.00003 0.00000 -0.00509 -0.00509 1.03400 D22 1.00576 0.00000 0.00000 -0.00499 -0.00499 1.00078 D23 3.10295 0.00001 0.00000 -0.00477 -0.00477 3.09818 D24 -1.09221 0.00002 0.00000 -0.00476 -0.00476 -1.09697 D25 -1.01433 -0.00002 0.00000 -0.00499 -0.00499 -1.01932 D26 1.08286 -0.00002 0.00000 -0.00478 -0.00478 1.07808 D27 -3.11230 -0.00001 0.00000 -0.00476 -0.00476 -3.11706 D28 -3.13761 -0.00068 0.00000 -0.05800 -0.05757 3.08801 D29 0.90621 0.00014 0.00000 -0.05138 -0.05155 0.85466 D30 -1.06997 0.00021 0.00000 -0.08067 -0.08092 -1.15089 D31 1.01065 -0.00054 0.00000 -0.05741 -0.05698 0.95367 D32 -1.22872 0.00028 0.00000 -0.05078 -0.05096 -1.27968 D33 3.07829 0.00036 0.00000 -0.08008 -0.08034 2.99795 D34 -1.01645 -0.00067 0.00000 -0.05832 -0.05788 -1.07434 D35 3.02736 0.00015 0.00000 -0.05169 -0.05186 2.97550 D36 1.05119 0.00023 0.00000 -0.08098 -0.08124 0.96995 D37 0.95647 -0.00059 0.00000 0.02124 0.01995 0.97642 D38 -2.87833 -0.00053 0.00000 -0.00089 -0.00180 -2.88013 D39 -1.10151 -0.00071 0.00000 0.02740 0.02720 -1.07431 D40 -3.08192 -0.00106 0.00000 0.00375 0.00256 -3.07936 D41 -0.63354 -0.00099 0.00000 -0.01838 -0.01918 -0.65272 D42 1.14329 -0.00118 0.00000 0.00992 0.00981 1.15310 D43 -1.10881 0.00069 0.00000 0.05154 0.04833 -1.06048 D44 1.33958 0.00076 0.00000 0.02941 0.02658 1.36616 D45 3.11640 0.00057 0.00000 0.05770 0.05558 -3.11121 D46 -1.04810 -0.00055 0.00000 0.03520 0.03324 -1.01486 D47 1.14471 -0.00016 0.00000 0.02564 0.02396 1.16867 D48 -3.09876 0.00013 0.00000 0.04654 0.04457 -3.05419 D49 -3.12798 0.00065 0.00000 0.01794 0.01649 -3.11149 D50 -0.98860 0.00042 0.00000 0.01769 0.01639 -0.97221 D51 1.06816 0.00194 0.00000 0.05474 0.05083 1.11899 D52 0.70283 0.00001 0.00000 0.03018 0.02922 0.73204 D53 2.84221 -0.00022 0.00000 0.02992 0.02911 2.87132 D54 -1.38422 0.00130 0.00000 0.06698 0.06356 -1.32066 D55 -1.01148 0.00067 0.00000 0.03402 0.03374 -0.97775 D56 1.12790 0.00044 0.00000 0.03377 0.03363 1.16153 D57 -3.09852 0.00196 0.00000 0.07082 0.06807 -3.03045 D58 1.82808 -0.00195 0.00000 -0.04360 -0.04087 1.78721 D59 -0.43048 -0.00044 0.00000 -0.00549 -0.00441 -0.43489 D60 -2.42601 -0.00044 0.00000 -0.00607 -0.00574 -2.43175 D61 -0.74723 -0.00031 0.00000 -0.01717 -0.01760 -0.76483 D62 1.42025 -0.00034 0.00000 -0.01593 -0.01685 1.40340 D63 -2.83239 0.00112 0.00000 0.01023 0.01081 -2.82159 D64 0.38532 -0.00002 0.00000 -0.07087 -0.07261 0.31272 D65 -1.73794 0.00142 0.00000 -0.03463 -0.03716 -1.77510 D66 2.50882 0.00054 0.00000 -0.05551 -0.05906 2.44976 D67 0.63672 -0.00067 0.00000 0.00891 0.00882 0.64554 D68 -2.41434 -0.00165 0.00000 -0.00265 0.00987 -2.40448 D69 -1.75767 -0.00184 0.00000 -0.24807 -0.25324 -2.01091 D70 2.24523 -0.00034 0.00000 0.21844 0.21099 2.45621 D71 -1.91514 -0.00151 0.00000 0.21746 0.21269 -1.70246 D72 0.17885 -0.00123 0.00000 0.21741 0.20676 0.38560 D73 1.02027 -0.00365 0.00000 -0.23670 -0.24248 0.77779 D74 -1.16802 -0.00073 0.00000 -0.20018 -0.20485 -1.37287 D75 -3.07949 -0.00028 0.00000 -0.20682 -0.21325 2.99045 Item Value Threshold Converged? Maximum Force 0.008016 0.000015 NO RMS Force 0.001703 0.000010 NO Maximum Displacement 0.705142 0.000060 NO RMS Displacement 0.117798 0.000040 NO Predicted change in Energy=-6.056429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005012 0.114511 0.162932 2 6 0 0.052919 -0.289345 1.642135 3 6 0 1.476290 -0.358324 2.205745 4 1 0 1.476551 -0.639300 3.265568 5 1 0 2.080231 -1.097651 1.664689 6 1 0 1.984010 0.610454 2.117397 7 1 0 -0.539104 0.425554 2.231569 8 1 0 -0.437507 -1.265673 1.767507 9 6 0 -1.411484 0.117613 -0.424547 10 1 0 -1.843467 -0.892666 -0.353577 11 1 0 -2.047143 0.768723 0.192632 12 6 0 -1.452814 0.582925 -1.885258 13 6 0 -2.727793 0.560911 -2.561859 14 6 0 -3.880206 1.314795 -1.954887 15 1 0 -4.791693 1.193462 -2.545697 16 1 0 -4.095333 1.021475 -0.926111 17 1 0 -3.588301 2.385759 -1.977780 18 1 0 -2.679136 0.649196 -3.644630 19 1 0 -0.693589 0.046553 -2.471215 20 1 0 0.446924 1.113889 0.043721 21 1 0 0.636507 -0.576438 -0.416815 22 1 0 -1.117699 1.757315 -1.850381 23 8 0 -0.768664 3.159701 -1.770227 24 6 0 -0.992318 3.524311 -3.072841 25 1 0 -1.464714 4.532759 -3.172552 26 1 0 -0.095744 3.559929 -3.747274 27 1 0 -1.703832 2.806771 -3.593678 28 35 0 -3.579868 -1.606589 -2.675340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534091 0.000000 3 C 2.561507 1.532449 0.000000 4 H 3.515680 2.187403 1.096435 0.000000 5 H 2.833928 2.182627 1.097311 1.771250 0.000000 6 H 2.825301 2.182802 1.097322 1.771354 1.769696 7 H 2.161496 1.099547 2.162624 2.503185 3.082600 8 H 2.162265 1.099751 2.162858 2.510009 2.525433 9 C 1.533493 2.565398 3.934996 4.746642 4.246629 10 H 2.167501 2.818358 4.225688 4.917817 4.417106 11 H 2.154116 2.762395 4.211584 4.882815 4.762933 12 C 2.557293 3.933266 5.118780 6.050290 5.282884 13 C 3.884840 5.111640 6.422566 7.285322 6.612990 14 C 4.584839 5.566084 6.985859 7.730878 7.378891 15 H 5.613304 6.573197 8.016973 8.741893 8.378538 16 H 4.338366 5.051943 6.538757 7.167582 7.024282 17 H 4.759528 5.789512 7.119126 7.892807 7.585116 18 H 4.689143 6.024522 7.246348 8.165831 7.341112 19 H 2.726058 4.194013 5.171678 6.171756 5.109695 20 H 1.099206 2.163153 2.810935 3.809737 3.191573 21 H 1.101047 2.159230 2.762360 3.777509 2.586246 22 H 2.830673 4.213885 5.258980 6.216657 5.543763 23 O 3.689018 4.920886 5.764085 6.695717 6.167649 24 C 4.805375 6.153657 7.002311 7.975362 7.297074 25 H 5.727692 6.981196 7.842084 8.766448 8.225998 26 H 5.212559 6.624556 7.298112 8.323797 7.464400 27 H 4.927528 6.331338 7.332415 8.309001 7.563999 28 Br 4.885625 5.794209 7.137779 7.861132 7.150636 6 7 8 9 10 6 H 0.000000 7 H 2.532455 0.000000 8 H 3.083183 1.756679 0.000000 9 C 4.270100 2.812619 2.768973 0.000000 10 H 4.797360 3.181516 2.571936 1.101050 0.000000 11 H 4.469895 2.559142 3.034786 1.099508 1.760694 12 C 5.275771 4.219939 4.217920 1.533590 2.162412 13 C 6.640706 5.271207 5.227354 2.548977 2.787728 14 C 7.174163 5.429559 5.689218 3.141618 3.403730 15 H 8.245877 6.441775 6.603787 4.133103 4.224850 16 H 6.811041 4.792997 5.085893 2.876035 3.010421 17 H 7.139526 5.555054 6.106360 3.506501 4.053462 18 H 7.412650 6.257752 6.163023 3.501207 3.729170 19 H 5.342553 4.720559 4.444579 2.170086 2.586260 20 H 2.629869 2.496544 3.068545 2.159981 3.070830 21 H 3.105915 3.065940 2.529785 2.162414 2.500853 22 H 5.165186 4.332513 4.763426 2.192700 3.128827 23 O 5.402730 4.852074 5.675311 3.387974 4.425356 24 C 6.654898 6.159908 6.832330 4.335291 5.256286 25 H 7.433823 6.850577 7.686426 5.200757 6.125790 26 H 6.886156 6.765164 7.335943 4.961978 5.864923 27 H 7.144254 6.400022 6.850597 4.166584 4.919714 28 Br 7.670876 6.119934 5.452481 3.569430 2.985859 11 12 13 14 15 11 H 0.000000 12 C 2.169188 0.000000 13 C 2.844941 1.443553 0.000000 14 C 2.875787 2.536279 1.504929 0.000000 15 H 3.900180 3.457897 2.158718 1.092972 0.000000 16 H 2.347456 2.845206 2.181274 1.091190 1.771315 17 H 3.114589 2.796261 2.100403 1.110269 1.786689 18 H 3.890795 2.145612 1.087454 2.177343 2.442699 19 H 3.074040 1.098846 2.100183 3.468365 4.256220 20 H 2.522238 2.758964 4.144111 4.770623 5.844187 21 H 3.063146 2.804587 4.148890 5.132554 6.093442 22 H 2.452567 1.221765 2.128376 2.799677 3.781485 23 O 3.347252 2.668532 3.349414 3.622080 4.544470 24 C 4.401050 3.205333 3.471990 3.804166 4.488428 25 H 5.082485 4.154330 4.212350 4.203880 4.755276 26 H 5.207846 3.764479 4.162572 4.751362 5.394061 27 H 4.313658 2.815528 2.675263 3.106160 3.638120 28 Br 4.026986 3.153183 2.331730 3.023861 3.053786 16 17 18 19 20 16 H 0.000000 17 H 1.795650 0.000000 18 H 3.087807 2.573057 0.000000 19 H 3.861306 3.754294 2.383795 0.000000 20 H 4.645558 4.689047 4.857172 2.960553 0.000000 21 H 5.020260 5.390754 4.786904 2.525437 1.762169 22 H 3.203441 2.552459 2.623994 1.868692 2.539619 23 O 4.043669 2.931282 3.669594 3.191975 2.992224 24 C 4.527840 3.038846 3.382097 3.542032 4.194581 25 H 4.929073 3.247570 4.096308 4.605708 5.068278 26 H 5.513567 4.087510 3.893176 3.785440 4.544145 27 H 4.002807 2.517856 2.368321 3.146318 4.552172 28 Br 3.198785 4.052839 2.615226 3.332439 5.568603 21 22 23 24 25 21 H 0.000000 22 H 3.252499 0.000000 23 O 4.214850 1.447389 0.000000 24 C 5.150115 2.152302 1.371046 0.000000 25 H 6.173581 3.093808 2.082376 1.118064 0.000000 26 H 5.360754 2.809273 2.126434 1.122486 1.775044 27 H 5.197668 2.117544 2.079440 1.136832 1.792640 28 Br 4.892848 4.249550 5.607103 5.760170 6.512502 26 27 28 26 H 0.000000 27 H 1.782355 0.000000 28 Br 6.323059 4.882684 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 -2.389434 -0.522286 0.287778 2 6 0 -3.312540 -1.471779 -0.486674 3 6 0 -4.693592 -1.633676 0.157440 4 1 0 -5.332288 -2.309271 -0.423775 5 1 0 -4.610945 -2.043554 1.171964 6 1 0 -5.210408 -0.668618 0.232806 7 1 0 -3.430395 -1.102316 -1.515562 8 1 0 -2.830963 -2.456863 -0.571209 9 6 0 -0.983309 -0.410610 -0.313839 10 1 0 -0.500528 -1.400170 -0.311733 11 1 0 -1.074263 -0.114240 -1.368736 12 6 0 -0.090450 0.588354 0.432332 13 6 0 1.278109 0.724577 -0.006230 14 6 0 1.543419 1.074015 -1.445783 15 1 0 2.615355 1.117139 -1.654784 16 1 0 1.082850 0.380659 -2.151352 17 1 0 1.116551 2.087897 -1.595869 18 1 0 1.938487 1.237268 0.689186 19 1 0 -0.133852 0.395333 1.513222 20 1 0 -2.845165 0.477223 0.327071 21 1 0 -2.311556 -0.870241 1.329491 22 1 0 -0.608929 1.677761 0.239766 23 8 0 -1.216683 2.959005 -0.050034 24 6 0 -0.275161 3.787561 0.503860 25 1 0 -0.087908 4.708123 -0.102415 26 1 0 -0.482884 4.164549 1.540541 27 1 0 0.735857 3.275183 0.591600 28 35 0 2.435491 -1.286995 0.219622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7607430 0.4188902 0.2896473 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 789.3169306616 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.48D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.002486 -0.001612 0.005571 Ang= 0.72 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= 13318347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1580 204. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1524 229. Error on total polarization charges = 0.01221 SCF Done: E(RB3LYP) = -2962.69642399 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042192 0.000137501 0.000174862 2 6 -0.000103538 -0.000126212 0.000056600 3 6 0.000024643 0.000102130 -0.000027641 4 1 -0.000024897 0.000006957 -0.000011344 5 1 -0.000000905 0.000023852 -0.000002912 6 1 -0.000019726 0.000007784 0.000021668 7 1 -0.000089837 -0.000064436 -0.000027252 8 1 0.000095870 -0.000043761 -0.000030927 9 6 -0.001244979 0.000400781 0.000574764 10 1 -0.000006713 -0.000059241 0.000242972 11 1 0.000191307 0.000030883 0.000089511 12 6 0.005316960 -0.009010476 0.002628588 13 6 -0.002993600 0.001389919 -0.000937610 14 6 -0.001442278 0.008013593 -0.005644039 15 1 -0.000248069 0.000509361 0.000282771 16 1 0.001520589 0.000389299 0.001146066 17 1 -0.003197706 -0.005988185 0.003759338 18 1 0.000531708 -0.000151542 0.000722166 19 1 0.000583287 0.001189072 -0.000145946 20 1 0.000282279 -0.000237435 -0.000524772 21 1 0.000076315 0.000474029 -0.000284120 22 1 -0.000462955 0.001127758 0.000340086 23 8 0.003704138 0.003012777 -0.003519118 24 6 -0.007214413 -0.003694049 -0.000483442 25 1 -0.000503301 -0.002067526 -0.001004319 26 1 0.000762326 -0.000397215 0.002883758 27 1 0.004786415 0.007158655 -0.000180962 28 35 -0.000365112 -0.002134273 -0.000098749 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010476 RMS 0.002421315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006919993 RMS 0.001329503 Search for a saddle point. Step number 42 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04870 -0.00072 0.00086 0.00194 0.00222 Eigenvalues --- 0.00266 0.00328 0.00437 0.00710 0.00989 Eigenvalues --- 0.01343 0.01820 0.02216 0.02666 0.02771 Eigenvalues --- 0.03217 0.03278 0.03609 0.03894 0.03962 Eigenvalues --- 0.03993 0.04019 0.04078 0.04394 0.04712 Eigenvalues --- 0.04720 0.04897 0.05119 0.05875 0.06423 Eigenvalues --- 0.06678 0.06966 0.07093 0.07316 0.07502 Eigenvalues --- 0.07700 0.08156 0.08430 0.09893 0.10883 Eigenvalues --- 0.11327 0.11682 0.12485 0.12711 0.13255 Eigenvalues --- 0.13469 0.13642 0.14092 0.15224 0.16121 Eigenvalues --- 0.16604 0.19423 0.20032 0.22473 0.22830 Eigenvalues --- 0.26697 0.27308 0.27485 0.27771 0.28399 Eigenvalues --- 0.29393 0.30932 0.30979 0.32098 0.32232 Eigenvalues --- 0.32405 0.32858 0.33232 0.33308 0.33326 Eigenvalues --- 0.33462 0.33516 0.33699 0.33711 0.34475 Eigenvalues --- 0.35177 0.38580 0.40727 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71798 0.46063 0.39199 -0.11872 -0.10392 A35 D61 D63 R26 D52 1 -0.08727 -0.08232 -0.06997 0.06413 -0.05945 RFO step: Lambda0=8.924902962D-08 Lambda=-2.55753008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08754024 RMS(Int)= 0.04067432 Iteration 2 RMS(Cart)= 0.01032198 RMS(Int)= 0.00936066 Iteration 3 RMS(Cart)= 0.00198781 RMS(Int)= 0.00130271 Iteration 4 RMS(Cart)= 0.00023743 RMS(Int)= 0.00130099 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00130099 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89901 -0.00001 0.00000 -0.00105 -0.00105 2.89796 R2 2.89788 0.00002 0.00000 0.00209 0.00209 2.89997 R3 2.07720 -0.00005 0.00000 0.00067 0.00067 2.07787 R4 2.08068 -0.00010 0.00000 -0.00048 -0.00048 2.08020 R5 2.89591 -0.00003 0.00000 -0.00009 -0.00009 2.89582 R6 2.07784 -0.00001 0.00000 -0.00021 -0.00021 2.07763 R7 2.07823 -0.00001 0.00000 -0.00009 -0.00009 2.07814 R8 2.07196 -0.00001 0.00000 -0.00009 -0.00009 2.07188 R9 2.07362 -0.00001 0.00000 -0.00013 -0.00013 2.07349 R10 2.07364 -0.00000 0.00000 -0.00003 -0.00003 2.07361 R11 2.08068 0.00007 0.00000 0.00033 0.00033 2.08102 R12 2.07777 -0.00004 0.00000 -0.00003 -0.00003 2.07774 R13 2.89806 0.00002 0.00000 -0.00637 -0.00637 2.89169 R14 2.72792 0.00558 0.00000 0.00448 0.00264 2.73057 R15 2.07652 -0.00010 0.00000 -0.00166 -0.00166 2.07486 R16 2.30880 0.00403 0.00000 0.03344 0.03183 2.34063 R17 2.84390 0.00232 0.00000 -0.00162 -0.00213 2.84177 R18 2.05499 -0.00071 0.00000 -0.00185 -0.00185 2.05314 R19 4.40633 0.00152 0.00000 0.04617 0.04580 4.45214 R20 2.06542 -0.00000 0.00000 -0.00173 -0.00173 2.06369 R21 2.06205 0.00071 0.00000 0.00276 0.00230 2.06435 R22 2.09810 -0.00549 0.00000 -0.02261 -0.02097 2.07714 R23 6.04483 0.00064 0.00000 -0.00253 -0.00206 6.04277 R24 4.75806 0.00207 0.00000 0.11376 0.11484 4.87290 R25 2.73517 0.00306 0.00000 0.06401 0.06243 2.79760 R26 2.59090 -0.00217 0.00000 -0.00232 -0.00185 2.58905 R27 2.11283 -0.00157 0.00000 -0.00381 -0.00381 2.10903 R28 2.12119 -0.00113 0.00000 -0.00089 -0.00089 2.12030 R29 2.14830 -0.00692 0.00000 -0.02732 -0.02518 2.12312 A1 1.98097 -0.00007 0.00000 0.00407 0.00407 1.98504 A2 1.90854 0.00030 0.00000 0.00412 0.00413 1.91268 A3 1.90137 0.00017 0.00000 0.00364 0.00364 1.90501 A4 1.90495 -0.00013 0.00000 -0.00697 -0.00698 1.89796 A5 1.90639 0.00001 0.00000 -0.00056 -0.00059 1.90581 A6 1.85757 -0.00030 0.00000 -0.00486 -0.00488 1.85269 A7 1.97739 -0.00008 0.00000 -0.00034 -0.00034 1.97705 A8 1.90595 0.00003 0.00000 -0.00049 -0.00049 1.90546 A9 1.90679 0.00001 0.00000 0.00004 0.00004 1.90683 A10 1.90944 0.00001 0.00000 -0.00020 -0.00020 1.90924 A11 1.90955 0.00005 0.00000 0.00071 0.00071 1.91026 A12 1.85041 -0.00001 0.00000 0.00033 0.00033 1.85074 A13 1.94686 -0.00003 0.00000 -0.00042 -0.00042 1.94644 A14 1.93927 0.00001 0.00000 0.00039 0.00039 1.93966 A15 1.93950 -0.00001 0.00000 -0.00047 -0.00047 1.93902 A16 1.87949 0.00002 0.00000 0.00034 0.00034 1.87983 A17 1.87964 0.00001 0.00000 -0.00012 -0.00012 1.87952 A18 1.87599 0.00000 0.00000 0.00031 0.00031 1.87631 A19 1.91331 0.00056 0.00000 0.00607 0.00613 1.91943 A20 1.89671 0.00042 0.00000 0.00083 0.00077 1.89749 A21 1.97186 -0.00199 0.00000 -0.02145 -0.02146 1.95040 A22 1.85497 -0.00031 0.00000 0.00330 0.00326 1.85822 A23 1.90627 0.00074 0.00000 0.00967 0.00969 1.91596 A24 1.91707 0.00068 0.00000 0.00302 0.00293 1.92000 A25 2.05512 0.00195 0.00000 0.02588 0.02746 2.08257 A26 1.91897 -0.00046 0.00000 0.01339 0.01123 1.93020 A27 1.83078 0.00042 0.00000 -0.00761 -0.00353 1.82725 A28 1.93143 0.00010 0.00000 0.01421 0.01410 1.94553 A29 1.84450 -0.00275 0.00000 -0.04440 -0.05074 1.79376 A30 1.87015 0.00056 0.00000 -0.00928 -0.00802 1.86213 A31 2.07106 0.00107 0.00000 0.00790 0.00549 2.07655 A32 2.01079 -0.00073 0.00000 -0.01223 -0.01225 1.99854 A33 1.93879 -0.00059 0.00000 -0.00866 -0.00652 1.93226 A34 1.97706 -0.00040 0.00000 0.01381 0.01487 1.99193 A35 1.77773 0.00017 0.00000 -0.00083 -0.00054 1.77719 A36 1.61417 0.00038 0.00000 -0.00368 -0.00403 1.61014 A37 1.94441 0.00099 0.00000 0.01561 0.01512 1.95953 A38 1.97857 -0.00222 0.00000 -0.03054 -0.03008 1.94848 A39 1.84789 0.00271 0.00000 0.02261 0.02183 1.86972 A40 1.89166 0.00067 0.00000 0.00853 0.00856 1.90022 A41 1.89146 -0.00064 0.00000 0.01290 0.01391 1.90537 A42 1.90770 -0.00152 0.00000 -0.02833 -0.02945 1.87825 A43 1.23821 0.00127 0.00000 0.01932 0.01909 1.25730 A44 1.95120 0.00193 0.00000 0.06545 0.06942 2.02063 A45 3.09826 -0.00234 0.00000 -0.08046 -0.07967 3.01859 A46 1.73728 0.00186 0.00000 0.08084 0.07423 1.81151 A47 1.97525 0.00130 0.00000 0.00471 0.00512 1.98037 A48 2.03643 -0.00396 0.00000 -0.02986 -0.02992 2.00652 A49 1.94929 0.00316 0.00000 0.04165 0.04067 1.98997 A50 1.82893 0.00086 0.00000 -0.00019 -0.00031 1.82861 A51 1.83796 -0.00235 0.00000 -0.01575 -0.01479 1.82317 A52 1.81797 0.00090 0.00000 -0.00230 -0.00268 1.81529 A53 1.85453 -0.00026 0.00000 -0.04127 -0.03851 1.81602 A54 0.75036 -0.00016 0.00000 -0.00846 -0.00866 0.74170 D1 3.09170 0.00013 0.00000 -0.00337 -0.00337 3.08833 D2 -1.05857 0.00011 0.00000 -0.00422 -0.00422 -1.06279 D3 0.95804 0.00011 0.00000 -0.00408 -0.00408 0.95396 D4 -1.06000 0.00014 0.00000 -0.00654 -0.00654 -1.06654 D5 1.07291 0.00011 0.00000 -0.00739 -0.00738 1.06553 D6 3.08952 0.00012 0.00000 -0.00725 -0.00724 3.08228 D7 0.96360 0.00004 0.00000 -0.00804 -0.00805 0.95555 D8 3.09651 0.00001 0.00000 -0.00889 -0.00889 3.08761 D9 -1.17007 0.00002 0.00000 -0.00875 -0.00875 -1.17882 D10 -1.05588 -0.00000 0.00000 -0.04518 -0.04519 -1.10107 D11 0.96462 0.00017 0.00000 -0.03745 -0.03747 0.92715 D12 3.09690 0.00001 0.00000 -0.04729 -0.04727 3.04963 D13 3.09383 -0.00025 0.00000 -0.04816 -0.04816 3.04567 D14 -1.16886 -0.00008 0.00000 -0.04043 -0.04043 -1.20929 D15 0.96342 -0.00023 0.00000 -0.05027 -0.05024 0.91319 D16 1.06943 0.00018 0.00000 -0.03815 -0.03815 1.03127 D17 3.08993 0.00035 0.00000 -0.03041 -0.03043 3.05950 D18 -1.06097 0.00020 0.00000 -0.04025 -0.04024 -1.10121 D19 3.13174 -0.00001 0.00000 -0.00380 -0.00380 3.12794 D20 -1.05404 0.00000 0.00000 -0.00339 -0.00339 -1.05743 D21 1.03400 0.00001 0.00000 -0.00304 -0.00304 1.03095 D22 1.00078 0.00001 0.00000 -0.00279 -0.00279 0.99799 D23 3.09818 0.00002 0.00000 -0.00238 -0.00238 3.09580 D24 -1.09697 0.00003 0.00000 -0.00203 -0.00203 -1.09900 D25 -1.01932 -0.00001 0.00000 -0.00346 -0.00346 -1.02278 D26 1.07808 -0.00000 0.00000 -0.00305 -0.00305 1.07503 D27 -3.11706 0.00001 0.00000 -0.00271 -0.00271 -3.11977 D28 3.08801 0.00125 0.00000 0.01040 0.01261 3.10063 D29 0.85466 -0.00016 0.00000 -0.04514 -0.04500 0.80966 D30 -1.15089 -0.00081 0.00000 -0.03658 -0.03899 -1.18988 D31 0.95367 0.00136 0.00000 0.01022 0.01248 0.96615 D32 -1.27968 -0.00005 0.00000 -0.04532 -0.04513 -1.32481 D33 2.99795 -0.00071 0.00000 -0.03675 -0.03912 2.95883 D34 -1.07434 0.00092 0.00000 -0.00101 0.00121 -1.07312 D35 2.97550 -0.00048 0.00000 -0.05656 -0.05640 2.91910 D36 0.96995 -0.00114 0.00000 -0.04799 -0.05039 0.91956 D37 0.97642 0.00006 0.00000 -0.06243 -0.06219 0.91423 D38 -2.88013 -0.00021 0.00000 -0.04424 -0.04538 -2.92550 D39 -1.07431 -0.00046 0.00000 -0.05993 -0.06005 -1.13436 D40 -3.07936 0.00122 0.00000 -0.00686 -0.00540 -3.08476 D41 -0.65272 0.00095 0.00000 0.01134 0.01141 -0.64131 D42 1.15310 0.00070 0.00000 -0.00435 -0.00326 1.14984 D43 -1.06048 0.00040 0.00000 -0.03534 -0.03578 -1.09626 D44 1.36616 0.00013 0.00000 -0.01715 -0.01897 1.34719 D45 -3.11121 -0.00012 0.00000 -0.03284 -0.03364 3.13834 D46 -1.01486 0.00033 0.00000 0.33979 0.33925 -0.67562 D47 1.16867 0.00139 0.00000 0.34265 0.34351 1.51218 D48 -3.05419 0.00040 0.00000 0.33239 0.33177 -2.72242 D49 -3.11149 0.00015 0.00000 0.01398 0.01242 -3.09907 D50 -0.97221 0.00015 0.00000 0.01451 0.01269 -0.95952 D51 1.11899 -0.00121 0.00000 -0.02303 -0.02640 1.09259 D52 0.73204 0.00056 0.00000 0.00616 0.00613 0.73817 D53 2.87132 0.00056 0.00000 0.00668 0.00639 2.87772 D54 -1.32066 -0.00080 0.00000 -0.03085 -0.03270 -1.35336 D55 -0.97775 0.00016 0.00000 0.00691 0.00686 -0.97088 D56 1.16153 0.00016 0.00000 0.00743 0.00713 1.16866 D57 -3.03045 -0.00120 0.00000 -0.03010 -0.03196 -3.06241 D58 1.78721 0.00041 0.00000 -0.00847 -0.00979 1.77741 D59 -0.43489 -0.00067 0.00000 -0.01266 -0.01244 -0.44733 D60 -2.43175 -0.00038 0.00000 -0.02587 -0.02670 -2.45845 D61 -0.76483 0.00016 0.00000 -0.00731 -0.00722 -0.77205 D62 1.40340 0.00040 0.00000 -0.00199 -0.00233 1.40107 D63 -2.82159 -0.00083 0.00000 0.00245 0.00257 -2.81902 D64 0.31272 0.00228 0.00000 0.10143 0.10084 0.41356 D65 -1.77510 -0.00003 0.00000 0.06416 0.06278 -1.71232 D66 2.44976 0.00038 0.00000 0.06246 0.06134 2.51109 D67 0.64554 0.00108 0.00000 0.01419 0.01391 0.65945 D68 -2.40448 0.00139 0.00000 0.08089 0.08501 -2.31946 D69 -2.01091 0.00219 0.00000 -0.32922 -0.32807 -2.33897 D70 2.45621 -0.00035 0.00000 0.08902 0.08816 2.54437 D71 -1.70246 -0.00127 0.00000 0.06848 0.06814 -1.63432 D72 0.38560 -0.00045 0.00000 0.07669 0.07421 0.45981 D73 0.77779 0.00132 0.00000 -0.11127 -0.11057 0.66722 D74 -1.37287 -0.00059 0.00000 -0.13121 -0.13129 -1.50416 D75 2.99045 -0.00102 0.00000 -0.12432 -0.12459 2.86586 Item Value Threshold Converged? Maximum Force 0.006920 0.000015 NO RMS Force 0.001330 0.000010 NO Maximum Displacement 0.416909 0.000060 NO RMS Displacement 0.091321 0.000040 NO Predicted change in Energy=-1.843958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009147 0.051120 0.147188 2 6 0 0.062143 -0.223519 1.654243 3 6 0 1.496449 -0.320890 2.184844 4 1 0 1.513916 -0.503698 3.265745 5 1 0 2.043264 -1.138849 1.699174 6 1 0 2.051815 0.606154 1.994467 7 1 0 -0.472776 0.572345 2.192036 8 1 0 -0.475432 -1.156250 1.878689 9 6 0 -1.439191 0.077128 -0.408948 10 1 0 -1.909276 -0.910912 -0.284460 11 1 0 -2.036206 0.783483 0.185624 12 6 0 -1.466458 0.481241 -1.884589 13 6 0 -2.728616 0.508905 -2.587496 14 6 0 -3.874037 1.284634 -1.997859 15 1 0 -4.784249 1.196791 -2.594838 16 1 0 -4.090475 0.968412 -0.974867 17 1 0 -3.566312 2.339242 -1.961976 18 1 0 -2.641522 0.596950 -3.666888 19 1 0 -0.703530 -0.069861 -2.450063 20 1 0 0.474121 1.013370 -0.075431 21 1 0 0.573197 -0.714937 -0.387399 22 1 0 -1.123369 1.671369 -1.890798 23 8 0 -0.812148 3.111494 -1.746448 24 6 0 -0.997135 3.613650 -3.007679 25 1 0 -1.397871 4.655231 -3.016985 26 1 0 -0.071567 3.657564 -3.640379 27 1 0 -1.725128 3.027390 -3.631051 28 35 0 -3.642424 -1.656933 -2.744630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533533 0.000000 3 C 2.560713 1.532401 0.000000 4 H 3.514675 2.187026 1.096390 0.000000 5 H 2.834974 2.182817 1.097242 1.771375 0.000000 6 H 2.822776 2.182408 1.097308 1.771229 1.769833 7 H 2.160563 1.099436 2.162352 2.501532 3.082459 8 H 2.161772 1.099704 2.163301 2.511424 2.525145 9 C 1.534598 2.569270 3.937532 4.749902 4.248561 10 H 2.173089 2.849135 4.247888 4.948537 4.428243 11 H 2.155644 2.752083 4.206682 4.873125 4.756918 12 C 2.537100 3.918754 5.097304 6.031473 5.271261 13 C 3.883758 5.130023 6.427672 7.299649 6.622800 14 C 4.589134 5.577265 6.993913 7.741685 7.386187 15 H 5.624311 6.599961 8.037157 8.769548 8.396945 16 H 4.331013 5.057386 6.546740 7.180466 7.015255 17 H 4.726256 5.728042 7.064274 7.824327 7.547747 18 H 4.666316 6.024733 7.225511 8.157236 7.331769 19 H 2.691192 4.177941 5.136661 6.146197 5.089576 20 H 1.099559 2.165962 2.816780 3.813938 3.200543 21 H 1.100795 2.161243 2.761178 3.778231 2.587390 22 H 2.831975 4.190866 5.238645 6.186770 5.550927 23 O 3.687350 4.842664 5.706656 6.603200 6.171798 24 C 4.860136 6.130209 6.975734 7.912887 7.347431 25 H 5.756595 6.910443 7.758730 8.635146 8.225262 26 H 5.230296 6.566103 7.226340 8.217323 7.482574 27 H 5.106649 6.457328 7.444069 8.397963 7.744006 28 Br 4.947803 5.926936 7.245187 8.002649 7.234836 6 7 8 9 10 6 H 0.000000 7 H 2.532535 0.000000 8 H 3.083253 1.756769 0.000000 9 C 4.271229 2.818566 2.771883 0.000000 10 H 4.815105 3.224379 2.606783 1.101226 0.000000 11 H 4.473843 2.552368 3.010822 1.099491 1.762971 12 C 5.238408 4.196972 4.222057 1.530218 2.166700 13 C 6.622414 5.285525 5.272228 2.568097 2.826866 14 C 7.177375 5.443450 5.704038 3.148203 3.408290 15 H 8.254838 6.472472 6.641924 4.149840 4.248026 16 H 6.831977 4.824302 5.072032 2.853762 2.960769 17 H 7.086634 5.472450 6.043403 3.471844 4.015387 18 H 7.353805 6.247484 6.206375 3.511409 3.775003 19 H 5.272833 4.691989 4.468821 2.174616 2.617446 20 H 2.634278 2.496502 3.070421 2.156049 3.070364 21 H 3.099174 3.066698 2.535652 2.162761 2.492323 22 H 5.129499 4.277927 4.756499 2.199370 3.141042 23 O 5.336052 4.698308 5.609691 3.374828 4.418240 24 C 6.585028 6.046613 6.848410 4.410874 5.359065 25 H 7.308215 6.682788 7.654530 5.269022 6.221750 26 H 6.750655 6.610341 7.334577 5.013189 5.959055 27 H 7.195425 6.442358 7.030065 4.378100 5.171441 28 Br 7.746287 6.275908 5.626331 3.649193 3.100449 11 12 13 14 15 11 H 0.000000 12 C 2.168351 0.000000 13 C 2.871415 1.444953 0.000000 14 C 2.897649 2.540612 1.503801 0.000000 15 H 3.931098 3.467594 2.167687 1.092056 0.000000 16 H 2.366635 2.819645 2.160181 1.092407 1.777016 17 H 3.061666 2.804915 2.107877 1.099173 1.785800 18 H 3.904235 2.137933 1.086473 2.185786 2.469895 19 H 3.074259 1.097968 2.110647 3.477249 4.275235 20 H 2.534312 2.705930 4.101522 4.761910 5.833653 21 H 3.063103 2.798680 4.152130 5.135148 6.101616 22 H 2.435805 1.238609 2.100840 2.779784 3.758050 23 O 3.263565 2.713933 3.339713 3.574324 4.490372 24 C 4.391663 3.360592 3.579668 3.836745 4.511527 25 H 5.065038 4.325415 4.375770 4.304758 4.858659 26 H 5.172857 3.888128 4.252355 4.773620 5.418296 27 H 4.438344 3.098373 2.904955 3.212837 3.712553 28 Br 4.137868 3.169588 2.355968 3.043703 3.077327 16 17 18 19 20 16 H 0.000000 17 H 1.768702 0.000000 18 H 3.079680 2.607210 0.000000 19 H 3.837397 3.773265 2.383509 0.000000 20 H 4.652585 4.652105 4.772756 2.863412 0.000000 21 H 4.992857 5.379855 4.776036 2.510127 1.759029 22 H 3.183834 2.533593 2.571704 1.876412 2.506091 23 O 3.991938 2.868492 3.654810 3.260044 2.974711 24 C 4.549545 3.052585 3.498434 3.737030 4.186183 25 H 5.001299 3.343498 4.294029 4.809366 5.041850 26 H 5.521604 4.094905 3.996589 3.963574 4.471956 27 H 4.109692 2.578626 2.597711 3.468625 4.640625 28 Br 3.197694 4.072807 2.632936 3.353008 5.585792 21 22 23 24 25 21 H 0.000000 22 H 3.291352 0.000000 23 O 4.290427 1.480424 0.000000 24 C 5.297969 2.244062 1.370068 0.000000 25 H 6.295914 3.201106 2.083378 1.116050 0.000000 26 H 5.487838 2.848208 2.105618 1.122013 1.772863 27 H 5.459724 2.286785 2.095790 1.123506 1.770322 28 Br 4.920909 4.260546 5.634245 5.903032 6.704894 26 27 28 26 H 0.000000 27 H 1.769596 0.000000 28 Br 6.465080 5.138545 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 -2.368385 -0.645597 0.309656 2 6 0 -3.329732 -1.509052 -0.516166 3 6 0 -4.680271 -1.737913 0.170798 4 1 0 -5.349131 -2.346111 -0.449518 5 1 0 -4.553477 -2.254552 1.130457 6 1 0 -5.186966 -0.785820 0.372946 7 1 0 -3.493406 -1.033240 -1.493700 8 1 0 -2.856522 -2.479320 -0.725932 9 6 0 -0.986511 -0.471042 -0.334507 10 1 0 -0.483060 -1.447117 -0.415210 11 1 0 -1.120111 -0.103338 -1.362041 12 6 0 -0.109506 0.499830 0.459117 13 6 0 1.246676 0.745025 0.024907 14 6 0 1.492886 1.148447 -1.402695 15 1 0 2.556306 1.263989 -1.622641 16 1 0 1.062950 0.429887 -2.104251 17 1 0 0.985296 2.110744 -1.559276 18 1 0 1.863104 1.271924 0.747968 19 1 0 -0.152733 0.270521 1.532001 20 1 0 -2.811141 0.347886 0.470868 21 1 0 -2.248300 -1.093026 1.308223 22 1 0 -0.648991 1.604685 0.309440 23 8 0 -1.325764 2.873846 -0.041079 24 6 0 -0.499179 3.837723 0.473494 25 1 0 -0.465282 4.768574 -0.141269 26 1 0 -0.764100 4.186577 1.506466 27 1 0 0.574903 3.519953 0.560871 28 35 0 2.545740 -1.212214 0.204446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7663406 0.4049208 0.2832219 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 784.0169577948 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999832 -0.003478 -0.001230 -0.017934 Ang= -2.10 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= 13559628. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 5.90D-15 for 1629 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1588 734. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01243 SCF Done: E(RB3LYP) = -2962.69717209 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046934 0.000187777 0.000291264 2 6 -0.000019326 -0.000153173 -0.000084192 3 6 -0.000029173 0.000114339 0.000044863 4 1 0.000011895 -0.000028971 0.000005253 5 1 0.000012726 0.000007471 -0.000019136 6 1 -0.000000464 0.000000354 0.000006093 7 1 -0.000143068 -0.000050481 -0.000016346 8 1 0.000124774 -0.000104703 0.000042214 9 6 -0.000440122 0.000823166 0.000100009 10 1 0.000032189 -0.000079093 -0.000111991 11 1 0.000094887 -0.000129689 -0.000313010 12 6 0.003657722 0.001465199 -0.001101217 13 6 0.000011252 -0.000716678 -0.000437098 14 6 -0.001257203 0.000729176 0.000604462 15 1 0.000046204 0.000253374 -0.000207952 16 1 -0.000931522 -0.000215636 0.000407297 17 1 0.000011582 -0.000023496 0.000606374 18 1 -0.000319947 -0.000029647 -0.000256025 19 1 -0.000453409 0.000250883 -0.000309498 20 1 -0.000071639 -0.000135175 0.000390617 21 1 -0.000035315 0.000008215 -0.000129177 22 1 -0.001338280 0.000060560 0.000630035 23 8 -0.000119833 -0.001023828 -0.000407212 24 6 0.001292737 -0.001754020 -0.000492734 25 1 -0.000691249 -0.000016979 -0.000000995 26 1 -0.000091625 0.000634927 0.000236528 27 1 0.000502735 0.000188463 0.000164814 28 35 0.000190405 -0.000262336 0.000356761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657722 RMS 0.000630167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001197 RMS 0.000445543 Search for a saddle point. Step number 43 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04863 -0.00045 0.00103 0.00204 0.00229 Eigenvalues --- 0.00268 0.00328 0.00444 0.00720 0.00978 Eigenvalues --- 0.01328 0.01846 0.02228 0.02661 0.02781 Eigenvalues --- 0.03226 0.03347 0.03609 0.03914 0.03963 Eigenvalues --- 0.03994 0.04019 0.04078 0.04396 0.04712 Eigenvalues --- 0.04720 0.04939 0.05561 0.05892 0.06488 Eigenvalues --- 0.06685 0.07015 0.07103 0.07315 0.07504 Eigenvalues --- 0.07735 0.08160 0.08475 0.09892 0.10888 Eigenvalues --- 0.11314 0.11660 0.12485 0.12766 0.13345 Eigenvalues --- 0.13471 0.13672 0.14068 0.15208 0.16121 Eigenvalues --- 0.16606 0.19538 0.20098 0.22536 0.22883 Eigenvalues --- 0.26703 0.27309 0.27493 0.27772 0.28402 Eigenvalues --- 0.29397 0.30939 0.31033 0.32100 0.32233 Eigenvalues --- 0.32406 0.32860 0.33233 0.33309 0.33326 Eigenvalues --- 0.33464 0.33517 0.33654 0.33703 0.34476 Eigenvalues --- 0.35176 0.38774 0.40821 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71770 -0.46051 -0.39167 0.11899 0.10432 A35 D61 D63 R26 D52 1 0.08711 0.08326 0.06905 -0.06501 0.05977 RFO step: Lambda0=4.045699734D-07 Lambda=-1.00941565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06885002 RMS(Int)= 0.02533825 Iteration 2 RMS(Cart)= 0.01030619 RMS(Int)= 0.00047029 Iteration 3 RMS(Cart)= 0.00029378 RMS(Int)= 0.00045813 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00045813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 -0.00000 0.00000 0.00014 0.00014 2.89810 R2 2.89997 0.00001 0.00000 -0.00120 -0.00120 2.89877 R3 2.07787 -0.00023 0.00000 -0.00168 -0.00168 2.07618 R4 2.08020 0.00004 0.00000 0.00049 0.00049 2.08069 R5 2.89582 0.00000 0.00000 0.00006 0.00006 2.89588 R6 2.07763 0.00002 0.00000 0.00033 0.00033 2.07796 R7 2.07814 0.00004 0.00000 0.00001 0.00001 2.07815 R8 2.07188 0.00001 0.00000 0.00004 0.00004 2.07192 R9 2.07349 0.00002 0.00000 0.00020 0.00020 2.07368 R10 2.07361 -0.00001 0.00000 -0.00013 -0.00013 2.07349 R11 2.08102 0.00004 0.00000 -0.00009 -0.00009 2.08092 R12 2.07774 -0.00030 0.00000 -0.00157 -0.00157 2.07617 R13 2.89169 0.00005 0.00000 0.00327 0.00327 2.89497 R14 2.73057 0.00093 0.00000 0.00438 0.00482 2.73539 R15 2.07486 -0.00029 0.00000 -0.00158 -0.00158 2.07328 R16 2.34063 -0.00200 0.00000 -0.03570 -0.03517 2.30546 R17 2.84177 0.00120 0.00000 0.01666 0.01618 2.85795 R18 2.05314 0.00022 0.00000 0.00081 0.00081 2.05395 R19 4.45214 -0.00004 0.00000 -0.00491 -0.00474 4.44740 R20 2.06369 0.00005 0.00000 0.00147 0.00147 2.06516 R21 2.06435 0.00055 0.00000 0.00103 0.00118 2.06553 R22 2.07714 0.00004 0.00000 0.00298 0.00243 2.07957 R23 6.04277 0.00042 0.00000 -0.03181 -0.03179 6.01097 R24 4.87290 0.00075 0.00000 0.06928 0.06911 4.94201 R25 2.79760 -0.00173 0.00000 -0.01728 -0.01673 2.78087 R26 2.58905 -0.00056 0.00000 -0.00382 -0.00398 2.58508 R27 2.10903 0.00023 0.00000 0.00387 0.00387 2.11290 R28 2.12030 -0.00018 0.00000 -0.00331 -0.00331 2.11698 R29 2.12312 -0.00031 0.00000 -0.00004 -0.00067 2.12245 A1 1.98504 -0.00008 0.00000 -0.00281 -0.00282 1.98222 A2 1.91268 -0.00003 0.00000 0.00153 0.00152 1.91420 A3 1.90501 -0.00004 0.00000 -0.00194 -0.00195 1.90306 A4 1.89796 0.00009 0.00000 0.00830 0.00830 1.90627 A5 1.90581 0.00003 0.00000 -0.00142 -0.00143 1.90438 A6 1.85269 0.00004 0.00000 -0.00374 -0.00374 1.84895 A7 1.97705 -0.00004 0.00000 -0.00028 -0.00029 1.97676 A8 1.90546 -0.00000 0.00000 0.00105 0.00105 1.90650 A9 1.90683 0.00005 0.00000 -0.00043 -0.00043 1.90640 A10 1.90924 0.00005 0.00000 0.00078 0.00078 1.91002 A11 1.91026 -0.00004 0.00000 -0.00092 -0.00092 1.90934 A12 1.85074 -0.00001 0.00000 -0.00018 -0.00018 1.85056 A13 1.94644 0.00003 0.00000 0.00047 0.00047 1.94691 A14 1.93966 -0.00002 0.00000 -0.00054 -0.00054 1.93912 A15 1.93902 0.00001 0.00000 0.00034 0.00034 1.93936 A16 1.87983 -0.00001 0.00000 -0.00044 -0.00044 1.87940 A17 1.87952 -0.00000 0.00000 0.00051 0.00051 1.88003 A18 1.87631 -0.00001 0.00000 -0.00037 -0.00037 1.87594 A19 1.91943 -0.00032 0.00000 -0.00638 -0.00630 1.91313 A20 1.89749 -0.00041 0.00000 0.00263 0.00257 1.90006 A21 1.95040 0.00140 0.00000 0.01907 0.01906 1.96946 A22 1.85822 0.00026 0.00000 -0.00134 -0.00137 1.85686 A23 1.91596 -0.00072 0.00000 -0.01249 -0.01246 1.90350 A24 1.92000 -0.00027 0.00000 -0.00240 -0.00252 1.91747 A25 2.08257 -0.00173 0.00000 -0.02691 -0.02745 2.05513 A26 1.93020 0.00081 0.00000 0.00406 0.00401 1.93421 A27 1.82725 0.00046 0.00000 0.02161 0.02060 1.84785 A28 1.94553 0.00041 0.00000 -0.00479 -0.00530 1.94024 A29 1.79376 0.00033 0.00000 0.00557 0.00746 1.80121 A30 1.86213 -0.00018 0.00000 0.00673 0.00651 1.86864 A31 2.07655 0.00019 0.00000 0.00523 0.00584 2.08238 A32 1.99854 -0.00007 0.00000 0.00134 0.00118 1.99972 A33 1.93226 0.00002 0.00000 -0.00213 -0.00223 1.93004 A34 1.99193 -0.00014 0.00000 -0.01060 -0.01073 1.98120 A35 1.77719 -0.00030 0.00000 0.00601 0.00539 1.78258 A36 1.61014 0.00029 0.00000 0.00026 0.00043 1.61057 A37 1.95953 -0.00014 0.00000 -0.01089 -0.01096 1.94857 A38 1.94848 0.00051 0.00000 0.01929 0.01891 1.96739 A39 1.86972 -0.00098 0.00000 -0.00290 -0.00318 1.86653 A40 1.90022 -0.00020 0.00000 -0.00344 -0.00322 1.89700 A41 1.90537 0.00039 0.00000 -0.00149 -0.00177 1.90360 A42 1.87825 0.00044 0.00000 -0.00050 0.00024 1.87849 A43 1.25730 -0.00015 0.00000 0.02393 0.02321 1.28052 A44 2.02063 -0.00095 0.00000 -0.04509 -0.04730 1.97332 A45 3.01859 0.00116 0.00000 0.02061 0.01854 3.03713 A46 1.81151 -0.00097 0.00000 -0.03977 -0.03761 1.77390 A47 1.98037 -0.00009 0.00000 -0.00019 -0.00046 1.97992 A48 2.00652 0.00012 0.00000 0.00409 0.00420 2.01072 A49 1.98997 0.00013 0.00000 -0.00213 -0.00195 1.98801 A50 1.82861 -0.00003 0.00000 0.00113 0.00114 1.82976 A51 1.82317 -0.00076 0.00000 -0.01144 -0.01178 1.81139 A52 1.81529 0.00060 0.00000 0.00802 0.00822 1.82351 A53 1.81602 0.00015 0.00000 -0.03386 -0.03467 1.78136 A54 0.74170 0.00042 0.00000 0.01410 0.01389 0.75559 D1 3.08833 0.00002 0.00000 0.04319 0.04319 3.13152 D2 -1.06279 0.00005 0.00000 0.04476 0.04476 -1.01803 D3 0.95396 0.00007 0.00000 0.04488 0.04488 0.99885 D4 -1.06654 0.00007 0.00000 0.05311 0.05311 -1.01343 D5 1.06553 0.00010 0.00000 0.05468 0.05468 1.12020 D6 3.08228 0.00011 0.00000 0.05480 0.05480 3.13708 D7 0.95555 0.00007 0.00000 0.04838 0.04838 1.00393 D8 3.08761 0.00010 0.00000 0.04995 0.04995 3.13756 D9 -1.17882 0.00012 0.00000 0.05007 0.05007 -1.12875 D10 -1.10107 0.00019 0.00000 0.06315 0.06316 -1.03791 D11 0.92715 0.00009 0.00000 0.05950 0.05947 0.98662 D12 3.04963 0.00037 0.00000 0.07055 0.07057 3.12020 D13 3.04567 0.00021 0.00000 0.05699 0.05699 3.10266 D14 -1.20929 0.00011 0.00000 0.05334 0.05331 -1.15599 D15 0.91319 0.00039 0.00000 0.06438 0.06441 0.97759 D16 1.03127 0.00010 0.00000 0.05767 0.05767 1.08895 D17 3.05950 0.00000 0.00000 0.05402 0.05399 3.11349 D18 -1.10121 0.00028 0.00000 0.06506 0.06509 -1.03612 D19 3.12794 0.00002 0.00000 0.01027 0.01027 3.13821 D20 -1.05743 0.00001 0.00000 0.00967 0.00967 -1.04776 D21 1.03095 -0.00000 0.00000 0.00908 0.00908 1.04003 D22 0.99799 0.00002 0.00000 0.00855 0.00855 1.00654 D23 3.09580 0.00001 0.00000 0.00795 0.00795 3.10375 D24 -1.09900 -0.00001 0.00000 0.00736 0.00736 -1.09164 D25 -1.02278 0.00003 0.00000 0.00885 0.00885 -1.01393 D26 1.07503 0.00002 0.00000 0.00825 0.00825 1.08328 D27 -3.11977 0.00000 0.00000 0.00766 0.00766 -3.11212 D28 3.10063 0.00001 0.00000 0.02008 0.01962 3.12024 D29 0.80966 0.00023 0.00000 0.04968 0.04967 0.85934 D30 -1.18988 -0.00017 0.00000 0.02847 0.02888 -1.16100 D31 0.96615 -0.00003 0.00000 0.02400 0.02359 0.98974 D32 -1.32481 0.00019 0.00000 0.05361 0.05365 -1.27116 D33 2.95883 -0.00021 0.00000 0.03240 0.03285 2.99168 D34 -1.07312 0.00023 0.00000 0.03440 0.03395 -1.03917 D35 2.91910 0.00045 0.00000 0.06401 0.06401 2.98311 D36 0.91956 0.00005 0.00000 0.04279 0.04321 0.96277 D37 0.91423 0.00009 0.00000 0.05083 0.05061 0.96484 D38 -2.92550 0.00002 0.00000 0.04097 0.04111 -2.88440 D39 -1.13436 0.00034 0.00000 0.04076 0.04097 -1.09339 D40 -3.08476 0.00003 0.00000 0.02476 0.02451 -3.06025 D41 -0.64131 -0.00004 0.00000 0.01490 0.01501 -0.62630 D42 1.14984 0.00028 0.00000 0.01469 0.01487 1.16471 D43 -1.09626 0.00016 0.00000 0.03347 0.03372 -1.06254 D44 1.34719 0.00009 0.00000 0.02360 0.02422 1.37141 D45 3.13834 0.00042 0.00000 0.02339 0.02409 -3.12076 D46 -0.67562 0.00079 0.00000 0.38410 0.38436 -0.29126 D47 1.51218 -0.00080 0.00000 0.36632 0.36649 1.87867 D48 -2.72242 -0.00027 0.00000 0.36625 0.36668 -2.35574 D49 -3.09907 -0.00033 0.00000 -0.07313 -0.07267 3.11145 D50 -0.95952 -0.00032 0.00000 -0.07133 -0.07104 -1.03056 D51 1.09259 -0.00009 0.00000 -0.06299 -0.06211 1.03048 D52 0.73817 -0.00029 0.00000 -0.06779 -0.06769 0.67049 D53 2.87772 -0.00027 0.00000 -0.06599 -0.06605 2.81166 D54 -1.35336 -0.00005 0.00000 -0.05765 -0.05713 -1.41049 D55 -0.97088 -0.00043 0.00000 -0.06808 -0.06778 -1.03866 D56 1.16866 -0.00042 0.00000 -0.06627 -0.06614 1.10252 D57 -3.06241 -0.00019 0.00000 -0.05793 -0.05722 -3.11963 D58 1.77741 0.00036 0.00000 0.03076 0.03143 1.80884 D59 -0.44733 0.00031 0.00000 0.02181 0.02218 -0.42516 D60 -2.45845 0.00042 0.00000 0.03183 0.03238 -2.42607 D61 -0.77205 0.00014 0.00000 0.03217 0.03290 -0.73915 D62 1.40107 0.00017 0.00000 0.02907 0.02957 1.43064 D63 -2.81902 0.00077 0.00000 0.02515 0.02586 -2.79316 D64 0.41356 -0.00063 0.00000 0.01317 0.01324 0.42680 D65 -1.71232 -0.00010 0.00000 0.02891 0.02932 -1.68300 D66 2.51109 -0.00032 0.00000 0.03410 0.03397 2.54507 D67 0.65945 -0.00029 0.00000 -0.03808 -0.03789 0.62157 D68 -2.31946 -0.00065 0.00000 -0.09661 -0.09765 -2.41711 D69 -2.33897 -0.00032 0.00000 -0.37240 -0.37180 -2.71077 D70 2.54437 -0.00045 0.00000 -0.10629 -0.10606 2.43831 D71 -1.63432 -0.00048 0.00000 -0.10174 -0.10160 -1.73591 D72 0.45981 0.00052 0.00000 -0.08938 -0.08870 0.37111 D73 0.66722 -0.00013 0.00000 0.07006 0.06964 0.73686 D74 -1.50416 0.00044 0.00000 0.07982 0.07973 -1.42444 D75 2.86586 0.00054 0.00000 0.07976 0.07977 2.94563 Item Value Threshold Converged? Maximum Force 0.002001 0.000015 NO RMS Force 0.000446 0.000010 NO Maximum Displacement 0.336598 0.000060 NO RMS Displacement 0.078082 0.000040 NO Predicted change in Energy=-8.769647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000503 0.093072 0.156889 2 6 0 0.057194 -0.299708 1.638261 3 6 0 1.479835 -0.309287 2.207781 4 1 0 1.487469 -0.590033 3.267611 5 1 0 2.116174 -1.022964 1.669353 6 1 0 1.947079 0.679694 2.120947 7 1 0 -0.565603 0.394225 2.221115 8 1 0 -0.394380 -1.294149 1.766818 9 6 0 -1.419086 0.091375 -0.424317 10 1 0 -1.857070 -0.914277 -0.327228 11 1 0 -2.049070 0.763054 0.174868 12 6 0 -1.459637 0.514807 -1.896028 13 6 0 -2.746151 0.524366 -2.559399 14 6 0 -3.880326 1.328211 -1.963819 15 1 0 -4.781371 1.271515 -2.579606 16 1 0 -4.130853 1.015602 -0.946851 17 1 0 -3.542029 2.374339 -1.917119 18 1 0 -2.695307 0.583455 -3.643501 19 1 0 -0.715889 -0.039478 -2.481955 20 1 0 0.445899 1.088138 0.020721 21 1 0 0.628320 -0.601105 -0.423011 22 1 0 -1.127739 1.688642 -1.914800 23 8 0 -0.756317 3.106781 -1.786548 24 6 0 -0.970738 3.564240 -3.057800 25 1 0 -1.439923 4.578547 -3.092284 26 1 0 -0.053277 3.650744 -3.694797 27 1 0 -1.671115 2.924803 -3.659514 28 35 0 -3.658561 -1.643992 -2.626562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533608 0.000000 3 C 2.560562 1.532433 0.000000 4 H 3.514868 2.187409 1.096411 0.000000 5 H 2.830044 2.182536 1.097346 1.771194 0.000000 6 H 2.826801 2.182631 1.097242 1.771521 1.769625 7 H 2.161527 1.099609 2.163082 2.505798 3.082985 8 H 2.161525 1.099709 2.162656 2.507890 2.527038 9 C 1.533961 2.566433 3.936015 4.747917 4.257143 10 H 2.167879 2.811628 4.234055 4.920767 4.448012 11 H 2.156374 2.776208 4.211392 4.889071 4.772065 12 C 2.554278 3.931337 5.114771 6.047254 5.278551 13 C 3.886945 5.114507 6.424947 7.288310 6.627124 14 C 4.591710 5.579351 6.986771 7.736972 7.394996 15 H 5.634133 6.608393 8.038701 8.772324 8.419882 16 H 4.374632 5.094368 6.571671 7.204533 7.072879 17 H 4.696299 5.722383 7.031058 7.807995 7.511306 18 H 4.685172 6.021067 7.243363 8.163098 7.345567 19 H 2.737569 4.200185 5.185328 6.181861 5.120662 20 H 1.098669 2.166481 2.793752 3.800450 3.156668 21 H 1.101054 2.160061 2.780522 3.789321 2.601857 22 H 2.847923 4.240500 5.271322 6.236109 5.542737 23 O 3.664992 4.898498 5.711792 6.651732 6.103217 24 C 4.829756 6.167636 6.981108 7.956859 7.274438 25 H 5.722887 6.958217 7.778599 8.702420 8.166758 26 H 5.243606 6.637754 7.271362 8.296579 7.438022 27 H 5.037651 6.438240 7.403578 8.385451 7.637096 28 Br 4.914645 5.814004 7.180211 7.895171 7.224134 6 7 8 9 10 6 H 0.000000 7 H 2.530829 0.000000 8 H 3.082838 1.756790 0.000000 9 C 4.260933 2.796151 2.787611 0.000000 10 H 4.796442 3.142311 2.582401 1.101178 0.000000 11 H 4.445602 2.554180 3.082919 1.098660 1.761365 12 C 5.269629 4.214820 4.221793 1.531951 2.159020 13 C 6.629945 5.255953 5.249188 2.550913 2.800490 14 C 7.145945 5.419722 5.739882 3.155555 3.435222 15 H 8.229064 6.448974 6.687281 4.164488 4.289806 16 H 6.816559 4.809690 5.163350 2.912201 3.046056 17 H 7.021973 5.468541 6.077573 3.456482 4.022666 18 H 7.402018 6.242209 6.171809 3.497718 3.734101 19 H 5.366126 4.725416 4.441806 2.178414 2.590447 20 H 2.613678 2.519204 3.070865 2.160964 3.071547 21 H 3.138677 3.067171 2.514274 2.161343 2.506873 22 H 5.172981 4.370047 4.794703 2.204016 3.134884 23 O 5.335506 4.843109 5.667945 3.374554 4.417034 24 C 6.607094 6.170906 6.871178 4.381443 5.319655 25 H 7.338298 6.819472 7.693672 5.220459 6.163657 26 H 6.830186 6.772401 7.375470 5.023006 5.952614 27 H 7.179524 6.496751 6.991043 4.307938 5.086968 28 Br 7.704645 6.100876 5.484438 3.588402 3.010779 11 12 13 14 15 11 H 0.000000 12 C 2.167411 0.000000 13 C 2.831803 1.447505 0.000000 14 C 2.871738 2.554595 1.512361 0.000000 15 H 3.912944 3.474738 2.168124 1.092836 0.000000 16 H 2.378204 2.878738 2.181519 1.093029 1.776107 17 H 3.033410 2.791892 2.113846 1.100459 1.786360 18 H 3.876831 2.141321 1.086901 2.186381 2.440689 19 H 3.078983 1.097134 2.108526 3.486072 4.272749 20 H 2.520776 2.762916 4.142951 4.765738 5.841206 21 H 3.063789 2.788298 4.149445 5.140451 6.117382 22 H 2.464199 1.219999 2.095305 2.776517 3.736976 23 O 3.318346 2.687932 3.350463 3.599189 4.494241 24 C 4.411302 3.299664 3.555465 3.829141 4.472828 25 H 5.059973 4.236201 4.292619 4.218256 4.729120 26 H 5.224581 3.879114 4.279596 4.799661 5.409183 27 H 4.417973 2.993774 2.850974 3.210155 3.684190 28 Br 4.028938 3.166916 2.353461 3.053260 3.124594 16 17 18 19 20 16 H 0.000000 17 H 1.770396 0.000000 18 H 3.085364 2.627661 0.000000 19 H 3.889951 3.759338 2.378094 0.000000 20 H 4.678474 4.616612 4.852670 2.980714 0.000000 21 H 5.053502 5.336426 4.777158 2.522216 1.756052 22 H 3.226237 2.509777 2.582076 1.864855 2.565772 23 O 4.057784 2.883350 3.684444 3.222448 2.964198 24 C 4.575805 3.054269 3.493174 3.658324 4.197051 25 H 4.953642 3.264719 4.223812 4.714115 5.042825 26 H 5.578693 4.118342 4.048607 3.940531 4.541058 27 H 4.129637 2.615200 2.555609 3.329574 4.625929 28 Br 3.180869 4.082141 2.631263 3.354802 5.596359 21 22 23 24 25 21 H 0.000000 22 H 3.248403 0.000000 23 O 4.186273 1.471571 0.000000 24 C 5.181622 2.202037 1.367965 0.000000 25 H 6.183158 3.136157 2.082872 1.118098 0.000000 26 H 5.408085 2.858794 2.105131 1.120260 1.773874 27 H 5.309838 2.206213 2.092360 1.123150 1.763539 28 Br 4.931592 4.244774 5.630141 5.876737 6.622631 26 27 28 26 H 0.000000 27 H 1.773594 0.000000 28 Br 6.494107 5.088302 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 -2.375913 -0.586759 0.295287 2 6 0 -3.271016 -1.563045 -0.477763 3 6 0 -4.670976 -1.709778 0.127988 4 1 0 -5.287416 -2.410381 -0.447574 5 1 0 -4.618351 -2.081572 1.159089 6 1 0 -5.194570 -0.745808 0.151477 7 1 0 -3.357202 -1.226875 -1.521171 8 1 0 -2.784248 -2.548437 -0.515434 9 6 0 -0.967979 -0.445063 -0.296898 10 1 0 -0.468274 -1.426322 -0.301158 11 1 0 -1.054015 -0.136414 -1.347796 12 6 0 -0.098222 0.556004 0.470083 13 6 0 1.262541 0.752138 0.017176 14 6 0 1.514700 1.145458 -1.421208 15 1 0 2.579819 1.289369 -1.618955 16 1 0 1.121679 0.415580 -2.133617 17 1 0 0.985888 2.095411 -1.591371 18 1 0 1.905300 1.266899 0.726569 19 1 0 -0.131949 0.356027 1.548311 20 1 0 -2.853453 0.401966 0.333418 21 1 0 -2.295221 -0.924036 1.340301 22 1 0 -0.611233 1.648541 0.292373 23 8 0 -1.306092 2.902612 -0.039287 24 6 0 -0.446062 3.837283 0.468716 25 1 0 -0.326270 4.734649 -0.187428 26 1 0 -0.728256 4.250412 1.471050 27 1 0 0.604152 3.463103 0.604754 28 35 0 2.493712 -1.244584 0.207176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7570335 0.4137890 0.2860748 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 785.8813207767 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.003286 0.001761 0.004438 Ang= 0.66 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= 13725963. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2139 1984. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2139 1984. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69757572 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270469 -0.000216078 -0.000558343 2 6 0.000057078 0.000014552 0.000001561 3 6 0.000026448 -0.000034295 -0.000025955 4 1 -0.000015676 0.000012968 0.000002435 5 1 -0.000002011 0.000018211 0.000015284 6 1 -0.000019872 0.000023750 0.000027391 7 1 0.000050515 0.000021949 0.000003638 8 1 -0.000055842 0.000040285 -0.000016253 9 6 0.000511554 0.000394138 -0.000105000 10 1 -0.000144632 0.000176109 0.000100250 11 1 0.000037574 0.000263380 0.000094625 12 6 -0.001037977 -0.003780119 0.000272750 13 6 -0.002666312 0.001216078 -0.000454958 14 6 0.001065375 -0.000344115 -0.001373700 15 1 0.000055692 0.000194643 0.000312362 16 1 0.000482979 -0.000759281 -0.000083890 17 1 -0.000423652 -0.000755810 0.000408073 18 1 -0.000080714 0.000177158 0.000055717 19 1 0.000305571 -0.000141455 -0.000100649 20 1 -0.000263377 0.000532016 0.000094016 21 1 -0.000000355 -0.000081485 0.000040419 22 1 0.001454375 0.001103243 0.003011576 23 8 0.000040701 0.000129290 -0.000923302 24 6 -0.001062304 0.002367410 0.000173270 25 1 0.000197172 -0.000127092 -0.000331935 26 1 0.000383408 0.000046816 -0.000141183 27 1 0.000921205 -0.000844434 -0.000450118 28 35 -0.000087391 0.000352167 -0.000048079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780119 RMS 0.000794849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491102 RMS 0.000480161 Search for a saddle point. Step number 44 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04869 0.00010 0.00091 0.00204 0.00234 Eigenvalues --- 0.00271 0.00328 0.00444 0.00718 0.00985 Eigenvalues --- 0.01340 0.01822 0.02220 0.02659 0.02780 Eigenvalues --- 0.03231 0.03360 0.03610 0.03914 0.03964 Eigenvalues --- 0.03994 0.04020 0.04079 0.04405 0.04712 Eigenvalues --- 0.04720 0.04943 0.05851 0.06088 0.06621 Eigenvalues --- 0.06769 0.07007 0.07102 0.07316 0.07502 Eigenvalues --- 0.07749 0.08164 0.08470 0.09896 0.10893 Eigenvalues --- 0.11354 0.11674 0.12485 0.12790 0.13323 Eigenvalues --- 0.13472 0.13678 0.13918 0.15197 0.16121 Eigenvalues --- 0.16603 0.19460 0.20086 0.22524 0.22866 Eigenvalues --- 0.26733 0.27309 0.27500 0.27772 0.28403 Eigenvalues --- 0.29398 0.30940 0.31109 0.32101 0.32233 Eigenvalues --- 0.32407 0.32859 0.33233 0.33309 0.33326 Eigenvalues --- 0.33463 0.33517 0.33685 0.33704 0.34475 Eigenvalues --- 0.35178 0.38563 0.40802 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71693 0.46104 0.39342 -0.11776 -0.10345 A35 D61 D63 R26 D52 1 -0.08727 -0.08021 -0.06824 0.06406 -0.06045 RFO step: Lambda0=6.906473845D-06 Lambda=-5.20177404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02314917 RMS(Int)= 0.00570792 Iteration 2 RMS(Cart)= 0.00642800 RMS(Int)= 0.00046293 Iteration 3 RMS(Cart)= 0.00023224 RMS(Int)= 0.00032953 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00032953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 -0.00003 0.00000 0.00005 0.00005 2.89815 R2 2.89877 -0.00011 0.00000 0.00044 0.00044 2.89920 R3 2.07618 0.00036 0.00000 0.00099 0.00099 2.07718 R4 2.08069 0.00003 0.00000 -0.00014 -0.00014 2.08055 R5 2.89588 0.00000 0.00000 0.00004 0.00004 2.89592 R6 2.07796 -0.00001 0.00000 -0.00000 -0.00000 2.07796 R7 2.07815 -0.00002 0.00000 -0.00004 -0.00004 2.07810 R8 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 R9 2.07368 -0.00001 0.00000 -0.00004 -0.00004 2.07365 R10 2.07349 0.00001 0.00000 0.00001 0.00001 2.07350 R11 2.08092 -0.00010 0.00000 0.00018 0.00018 2.08110 R12 2.07617 0.00020 0.00000 0.00086 0.00086 2.07702 R13 2.89497 -0.00064 0.00000 -0.00242 -0.00242 2.89254 R14 2.73539 0.00181 0.00000 0.00704 0.00756 2.74294 R15 2.07328 0.00033 0.00000 0.00049 0.00049 2.07377 R16 2.30546 0.00249 0.00000 0.01178 0.01224 2.31770 R17 2.85795 -0.00177 0.00000 -0.01014 -0.00993 2.84802 R18 2.05395 -0.00006 0.00000 -0.00083 -0.00083 2.05311 R19 4.44740 0.00009 0.00000 -0.01976 -0.01963 4.42776 R20 2.06516 -0.00024 0.00000 -0.00046 -0.00046 2.06471 R21 2.06553 0.00012 0.00000 0.00059 0.00068 2.06621 R22 2.07957 -0.00027 0.00000 -0.00313 -0.00361 2.07595 R23 6.01097 -0.00061 0.00000 -0.00367 -0.00385 6.00712 R24 4.94201 0.00083 0.00000 0.02954 0.02926 4.97127 R25 2.78087 0.00096 0.00000 0.04311 0.04358 2.82444 R26 2.58508 0.00055 0.00000 0.00084 0.00068 2.58576 R27 2.11290 -0.00020 0.00000 0.00097 0.00097 2.11387 R28 2.11698 0.00041 0.00000 0.00159 0.00159 2.11858 R29 2.12245 0.00043 0.00000 0.00195 0.00136 2.12381 A1 1.98222 0.00021 0.00000 0.00103 0.00102 1.98324 A2 1.91420 -0.00003 0.00000 -0.00124 -0.00125 1.91295 A3 1.90306 -0.00010 0.00000 0.00008 0.00008 1.90314 A4 1.90627 -0.00027 0.00000 -0.00532 -0.00533 1.90094 A5 1.90438 0.00000 0.00000 0.00102 0.00102 1.90540 A6 1.84895 0.00017 0.00000 0.00476 0.00476 1.85371 A7 1.97676 0.00002 0.00000 -0.00019 -0.00019 1.97657 A8 1.90650 0.00000 0.00000 0.00001 0.00001 1.90652 A9 1.90640 -0.00003 0.00000 0.00031 0.00031 1.90671 A10 1.91002 -0.00003 0.00000 -0.00045 -0.00045 1.90957 A11 1.90934 0.00002 0.00000 0.00031 0.00031 1.90965 A12 1.85056 0.00000 0.00000 0.00003 0.00003 1.85059 A13 1.94691 -0.00002 0.00000 -0.00017 -0.00017 1.94674 A14 1.93912 0.00002 0.00000 0.00015 0.00015 1.93927 A15 1.93936 -0.00001 0.00000 -0.00008 -0.00008 1.93929 A16 1.87940 0.00000 0.00000 0.00006 0.00006 1.87946 A17 1.88003 0.00000 0.00000 -0.00012 -0.00012 1.87991 A18 1.87594 0.00001 0.00000 0.00016 0.00016 1.87610 A19 1.91313 0.00052 0.00000 0.00413 0.00414 1.91728 A20 1.90006 0.00022 0.00000 -0.00124 -0.00126 1.89879 A21 1.96946 -0.00124 0.00000 -0.00846 -0.00846 1.96099 A22 1.85686 -0.00020 0.00000 -0.00053 -0.00053 1.85632 A23 1.90350 0.00041 0.00000 0.00623 0.00624 1.90974 A24 1.91747 0.00035 0.00000 0.00033 0.00030 1.91777 A25 2.05513 0.00172 0.00000 0.00863 0.00840 2.06353 A26 1.93421 -0.00034 0.00000 0.00136 0.00152 1.93573 A27 1.84785 -0.00136 0.00000 -0.01671 -0.01698 1.83087 A28 1.94024 -0.00050 0.00000 0.00231 0.00204 1.94228 A29 1.80121 -0.00014 0.00000 -0.00190 -0.00104 1.80018 A30 1.86864 0.00049 0.00000 0.00458 0.00426 1.87289 A31 2.08238 -0.00034 0.00000 -0.00856 -0.00810 2.07429 A32 1.99972 0.00032 0.00000 0.00112 0.00093 2.00064 A33 1.93004 0.00008 0.00000 -0.00237 -0.00260 1.92743 A34 1.98120 -0.00011 0.00000 0.00261 0.00250 1.98370 A35 1.78258 0.00034 0.00000 0.01097 0.01086 1.79345 A36 1.61057 -0.00023 0.00000 -0.00043 -0.00041 1.61016 A37 1.94857 0.00031 0.00000 0.00490 0.00497 1.95354 A38 1.96739 -0.00035 0.00000 -0.00568 -0.00570 1.96168 A39 1.86653 0.00014 0.00000 0.00167 0.00172 1.86825 A40 1.89700 0.00002 0.00000 -0.00002 0.00001 1.89701 A41 1.90360 -0.00030 0.00000 -0.00329 -0.00332 1.90028 A42 1.87849 0.00017 0.00000 0.00235 0.00226 1.88074 A43 1.28052 0.00010 0.00000 0.00149 0.00151 1.28202 A44 1.97332 0.00042 0.00000 -0.02188 -0.02192 1.95140 A45 3.03713 0.00165 0.00000 0.04269 0.04331 3.08043 A46 1.77390 0.00099 0.00000 0.01270 0.01195 1.78585 A47 1.97992 0.00048 0.00000 0.00712 0.00742 1.98734 A48 2.01072 0.00001 0.00000 -0.00355 -0.00308 2.00763 A49 1.98801 -0.00063 0.00000 0.00129 -0.00037 1.98765 A50 1.82976 -0.00016 0.00000 -0.00074 -0.00076 1.82900 A51 1.81139 0.00047 0.00000 0.00317 0.00343 1.81482 A52 1.82351 -0.00013 0.00000 -0.00776 -0.00707 1.81644 A53 1.78136 0.00045 0.00000 -0.03996 -0.04260 1.73876 A54 0.75559 -0.00034 0.00000 -0.00298 -0.00292 0.75267 D1 3.13152 0.00008 0.00000 0.00104 0.00104 3.13257 D2 -1.01803 0.00007 0.00000 0.00034 0.00034 -1.01769 D3 0.99885 0.00006 0.00000 0.00055 0.00055 0.99940 D4 -1.01343 -0.00013 0.00000 -0.00607 -0.00607 -1.01950 D5 1.12020 -0.00015 0.00000 -0.00678 -0.00678 1.11343 D6 3.13708 -0.00016 0.00000 -0.00656 -0.00656 3.13052 D7 1.00393 0.00001 0.00000 -0.00102 -0.00102 1.00291 D8 3.13756 -0.00001 0.00000 -0.00172 -0.00172 3.13584 D9 -1.12875 -0.00002 0.00000 -0.00151 -0.00151 -1.13026 D10 -1.03791 -0.00005 0.00000 0.02046 0.02046 -1.01746 D11 0.98662 0.00012 0.00000 0.02141 0.02140 1.00803 D12 3.12020 -0.00011 0.00000 0.01528 0.01528 3.13549 D13 3.10266 0.00003 0.00000 0.02531 0.02531 3.12797 D14 -1.15599 0.00021 0.00000 0.02626 0.02625 -1.12973 D15 0.97759 -0.00002 0.00000 0.02013 0.02013 0.99772 D16 1.08895 -0.00003 0.00000 0.02200 0.02200 1.11095 D17 3.11349 0.00014 0.00000 0.02295 0.02295 3.13643 D18 -1.03612 -0.00009 0.00000 0.01682 0.01682 -1.01930 D19 3.13821 -0.00000 0.00000 0.00177 0.00177 3.13998 D20 -1.04776 0.00000 0.00000 0.00184 0.00184 -1.04592 D21 1.04003 0.00001 0.00000 0.00209 0.00209 1.04212 D22 1.00654 -0.00000 0.00000 0.00222 0.00222 1.00876 D23 3.10375 0.00000 0.00000 0.00229 0.00229 3.10604 D24 -1.09164 0.00001 0.00000 0.00254 0.00254 -1.08911 D25 -1.01393 -0.00001 0.00000 0.00226 0.00226 -1.01167 D26 1.08328 -0.00000 0.00000 0.00233 0.00233 1.08561 D27 -3.11212 0.00001 0.00000 0.00258 0.00258 -3.10954 D28 3.12024 0.00040 0.00000 0.02185 0.02152 -3.14142 D29 0.85934 -0.00014 0.00000 0.00912 0.00907 0.86841 D30 -1.16100 0.00021 0.00000 0.01238 0.01274 -1.14826 D31 0.98974 0.00027 0.00000 0.01782 0.01750 1.00724 D32 -1.27116 -0.00026 0.00000 0.00509 0.00505 -1.26611 D33 2.99168 0.00009 0.00000 0.00835 0.00872 3.00041 D34 -1.03917 0.00008 0.00000 0.01470 0.01437 -1.02480 D35 2.98311 -0.00046 0.00000 0.00197 0.00193 2.98503 D36 0.96277 -0.00011 0.00000 0.00523 0.00560 0.96837 D37 0.96484 -0.00043 0.00000 -0.01475 -0.01488 0.94996 D38 -2.88440 -0.00064 0.00000 -0.02017 -0.02009 -2.90449 D39 -1.09339 -0.00071 0.00000 -0.02145 -0.02157 -1.11496 D40 -3.06025 0.00019 0.00000 -0.00240 -0.00261 -3.06286 D41 -0.62630 -0.00002 0.00000 -0.00783 -0.00783 -0.63413 D42 1.16471 -0.00010 0.00000 -0.00911 -0.00931 1.15540 D43 -1.06254 0.00047 0.00000 0.00288 0.00265 -1.05989 D44 1.37141 0.00026 0.00000 -0.00254 -0.00257 1.36885 D45 -3.12076 0.00018 0.00000 -0.00382 -0.00404 -3.12481 D46 -0.29126 -0.00083 0.00000 0.10727 0.10736 -0.18390 D47 1.87867 0.00042 0.00000 0.10820 0.10841 1.98707 D48 -2.35574 -0.00000 0.00000 0.11186 0.11203 -2.24371 D49 3.11145 -0.00000 0.00000 -0.00309 -0.00295 3.10850 D50 -1.03056 -0.00001 0.00000 -0.00363 -0.00344 -1.03399 D51 1.03048 0.00009 0.00000 -0.00293 -0.00283 1.02765 D52 0.67049 0.00004 0.00000 0.00278 0.00276 0.67325 D53 2.81166 0.00003 0.00000 0.00224 0.00227 2.81394 D54 -1.41049 0.00013 0.00000 0.00295 0.00288 -1.40761 D55 -1.03866 0.00017 0.00000 -0.00261 -0.00262 -1.04128 D56 1.10252 0.00017 0.00000 -0.00315 -0.00311 1.09941 D57 -3.11963 0.00027 0.00000 -0.00244 -0.00250 -3.12213 D58 1.80884 -0.00049 0.00000 -0.00681 -0.00648 1.80236 D59 -0.42516 -0.00034 0.00000 -0.00219 -0.00221 -0.42737 D60 -2.42607 -0.00022 0.00000 -0.00634 -0.00627 -2.43234 D61 -0.73915 -0.00009 0.00000 0.00750 0.00743 -0.73173 D62 1.43064 0.00008 0.00000 0.00985 0.00987 1.44051 D63 -2.79316 -0.00017 0.00000 0.00724 0.00718 -2.78598 D64 0.42680 0.00015 0.00000 0.00617 0.00637 0.43317 D65 -1.68300 -0.00014 0.00000 0.00118 0.00127 -1.68173 D66 2.54507 -0.00009 0.00000 0.00167 0.00181 2.54687 D67 0.62157 -0.00002 0.00000 -0.00129 -0.00128 0.62029 D68 -2.41711 -0.00107 0.00000 -0.08685 -0.08597 -2.50308 D69 -2.71077 -0.00015 0.00000 -0.05048 -0.05011 -2.76088 D70 2.43831 -0.00047 0.00000 -0.11595 -0.11605 2.32226 D71 -1.73591 -0.00029 0.00000 -0.11399 -0.11351 -1.84943 D72 0.37111 -0.00097 0.00000 -0.12633 -0.12584 0.24527 D73 0.73686 0.00005 0.00000 0.09778 0.09760 0.83446 D74 -1.42444 -0.00049 0.00000 0.08594 0.08615 -1.33829 D75 2.94563 -0.00044 0.00000 0.08834 0.08824 3.03387 Item Value Threshold Converged? Maximum Force 0.002491 0.000015 NO RMS Force 0.000480 0.000010 NO Maximum Displacement 0.162444 0.000060 NO RMS Displacement 0.029580 0.000040 NO Predicted change in Energy=-2.879345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008876 0.093621 0.163070 2 6 0 0.057465 -0.307626 1.641796 3 6 0 1.482244 -0.304540 2.206076 4 1 0 1.496996 -0.593441 3.263635 5 1 0 2.125218 -1.006201 1.659833 6 1 0 1.937084 0.690743 2.125558 7 1 0 -0.570494 0.376051 2.231196 8 1 0 -0.382783 -1.307639 1.766145 9 6 0 -1.430218 0.081307 -0.414321 10 1 0 -1.869489 -0.922662 -0.305282 11 1 0 -2.059090 0.760422 0.178446 12 6 0 -1.463634 0.494143 -1.887886 13 6 0 -2.748230 0.526577 -2.562885 14 6 0 -3.864269 1.342928 -1.963387 15 1 0 -4.766761 1.314206 -2.578568 16 1 0 -4.119940 1.018944 -0.950879 17 1 0 -3.507943 2.380340 -1.903290 18 1 0 -2.689204 0.597397 -3.645427 19 1 0 -0.722285 -0.068662 -2.469199 20 1 0 0.419577 1.097584 0.033775 21 1 0 0.625456 -0.589088 -0.423182 22 1 0 -1.115679 1.670211 -1.893898 23 8 0 -0.699566 3.103306 -1.810173 24 6 0 -0.974863 3.561370 -3.069814 25 1 0 -1.525885 4.534697 -3.087082 26 1 0 -0.077263 3.728986 -3.720269 27 1 0 -1.624540 2.870805 -3.673244 28 35 0 -3.674994 -1.623160 -2.661517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533633 0.000000 3 C 2.560438 1.532454 0.000000 4 H 3.514713 2.187305 1.096409 0.000000 5 H 2.829181 2.182645 1.097327 1.771219 0.000000 6 H 2.827486 2.182598 1.097247 1.771448 1.769721 7 H 2.161557 1.099608 2.162768 2.506064 3.082846 8 H 2.161755 1.099685 2.162885 2.507214 2.528287 9 C 1.534192 2.567506 3.936724 4.748813 4.257454 10 H 2.171190 2.807585 4.233569 4.917192 4.452678 11 H 2.155978 2.786023 4.217402 4.898682 4.777437 12 C 2.546206 3.926224 5.106528 6.040393 5.264714 13 C 3.888746 5.123198 6.428892 7.295528 6.628066 14 C 4.576751 5.576887 6.977376 7.733980 7.383773 15 H 5.625289 6.611729 8.035124 8.775255 8.417109 16 H 4.358665 5.092393 6.565245 7.204991 7.065341 17 H 4.662875 5.701309 6.999817 7.783952 7.476431 18 H 4.684293 6.026441 7.242552 8.165630 7.341388 19 H 2.732056 4.191109 5.174339 6.169764 5.102564 20 H 1.099196 2.165980 2.795372 3.801630 3.158985 21 H 1.100981 2.160085 2.779937 3.788432 2.600427 22 H 2.818115 4.217729 5.240099 6.208892 5.504144 23 O 3.664553 4.911582 5.701225 6.650891 6.075228 24 C 4.838384 6.183373 6.986964 7.967755 7.269304 25 H 5.708587 6.951070 7.777183 8.704437 8.158757 26 H 5.319858 6.712982 7.336414 8.362810 7.497895 27 H 5.004041 6.417259 7.368944 8.358545 7.585089 28 Br 4.936197 5.846398 7.213135 7.932038 7.259281 6 7 8 9 10 6 H 0.000000 7 H 2.529454 0.000000 8 H 3.082935 1.756792 0.000000 9 C 4.261587 2.797277 2.789395 0.000000 10 H 4.796046 3.131736 2.578626 1.101273 0.000000 11 H 4.445842 2.564653 3.099625 1.099113 1.761453 12 C 5.264150 4.216455 4.215045 1.530668 2.162566 13 C 6.630280 5.267676 5.263097 2.559639 2.822986 14 C 7.127448 5.420179 5.749406 3.148952 3.444033 15 H 8.213346 6.451560 6.705958 4.163715 4.308781 16 H 6.801450 4.810144 5.173157 2.898562 3.041572 17 H 6.981023 5.453418 6.068984 3.437954 4.018456 18 H 7.396995 6.250811 6.183353 3.505916 3.760197 19 H 5.362903 4.723825 4.425886 2.178574 2.593825 20 H 2.616086 2.515852 3.070828 2.157626 3.071836 21 H 3.139174 3.067167 2.515157 2.162245 2.519905 22 H 5.141474 4.357578 4.775002 2.193787 3.132878 23 O 5.316236 4.877217 5.687428 3.408040 4.454418 24 C 6.611492 6.197619 6.887983 4.401117 5.343177 25 H 7.344369 6.818445 7.680715 5.194756 6.135083 26 H 6.889283 6.848751 7.453971 5.105423 6.042519 27 H 7.145904 6.495939 6.970531 4.294140 5.078736 28 Br 7.730825 6.129715 5.526517 3.604735 3.049981 11 12 13 14 15 11 H 0.000000 12 C 2.166841 0.000000 13 C 2.836281 1.451503 0.000000 14 C 2.861020 2.547388 1.507106 0.000000 15 H 3.903752 3.472778 2.166811 1.092595 0.000000 16 H 2.364172 2.865198 2.173149 1.093392 1.776211 17 H 3.009474 2.781577 2.109186 1.098546 1.782489 18 H 3.878869 2.145142 1.086461 2.183083 2.442999 19 H 3.079684 1.097394 2.113656 3.481451 4.275755 20 H 2.505673 2.757428 4.135661 4.732884 5.811142 21 H 3.064298 2.771831 4.147867 5.124700 6.110992 22 H 2.452009 1.226476 2.102538 2.768879 3.731744 23 O 3.360360 2.719848 3.376853 3.624604 4.509256 24 C 4.424031 3.323211 3.551306 3.807142 4.435038 25 H 5.019276 4.215213 4.223025 4.113164 4.597111 26 H 5.285829 3.967853 4.327704 4.808463 5.396854 27 H 4.413395 2.976897 2.826832 3.205371 3.673536 28 Br 4.044502 3.157782 2.343072 3.053013 3.134797 16 17 18 19 20 16 H 0.000000 17 H 1.770601 0.000000 18 H 3.079821 2.623787 0.000000 19 H 3.877144 3.752034 2.386613 0.000000 20 H 4.645745 4.563233 4.842648 2.988119 0.000000 21 H 5.038156 5.300303 4.772587 2.504682 1.759561 22 H 3.215435 2.495456 2.587425 1.873342 2.529988 23 O 4.096573 2.901436 3.688686 3.239787 2.945428 24 C 4.565668 3.028548 3.472093 3.688044 4.200830 25 H 4.863435 3.157716 4.143356 4.713648 5.033718 26 H 5.599739 4.109723 4.078565 4.050107 4.611288 27 H 4.131305 2.630684 2.510512 3.302160 4.589632 28 Br 3.178831 4.078091 2.621208 3.342445 5.606474 21 22 23 24 25 21 H 0.000000 22 H 3.209204 0.000000 23 O 4.160913 1.494631 0.000000 24 C 5.176097 2.231387 1.368323 0.000000 25 H 6.162613 3.130054 2.088583 1.118610 0.000000 26 H 5.478171 2.941512 2.104092 1.121103 1.774430 27 H 5.253213 2.206000 2.093004 1.123871 1.766877 28 Br 4.957148 4.240946 5.649552 5.859758 6.535976 26 27 28 26 H 0.000000 27 H 1.769958 0.000000 28 Br 6.535295 5.042189 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 -2.384197 -0.583863 0.285501 2 6 0 -3.289209 -1.564064 -0.470930 3 6 0 -4.690563 -1.685913 0.137164 4 1 0 -5.313547 -2.391280 -0.425384 5 1 0 -4.641721 -2.038673 1.175095 6 1 0 -5.204916 -0.716703 0.142080 7 1 0 -3.372509 -1.244541 -1.519788 8 1 0 -2.812568 -2.554855 -0.492236 9 6 0 -0.974732 -0.464556 -0.308570 10 1 0 -0.488017 -1.452393 -0.318010 11 1 0 -1.058455 -0.150644 -1.358570 12 6 0 -0.099751 0.526555 0.462827 13 6 0 1.262369 0.738264 0.008217 14 6 0 1.496691 1.134659 -1.426821 15 1 0 2.556500 1.296243 -1.637673 16 1 0 1.107904 0.395112 -2.132101 17 1 0 0.953662 2.074873 -1.593920 18 1 0 1.899176 1.262986 0.714999 19 1 0 -0.132761 0.321826 1.540449 20 1 0 -2.849999 0.411643 0.300527 21 1 0 -2.307793 -0.903332 1.336340 22 1 0 -0.626878 1.619224 0.282666 23 8 0 -1.322045 2.911709 -0.000435 24 6 0 -0.419234 3.834360 0.453386 25 1 0 -0.236601 4.677253 -0.258981 26 1 0 -0.693955 4.331060 1.420179 27 1 0 0.605130 3.413118 0.643963 28 35 0 2.508157 -1.235921 0.209692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7608039 0.4104373 0.2849712 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 785.3435610685 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000932 -0.000791 0.000621 Ang= 0.16 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= 13597923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2125 1916. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 1560 1531. Error on total polarization charges = 0.01237 SCF Done: E(RB3LYP) = -2962.69780185 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181691 0.000048259 0.000168694 2 6 -0.000002312 0.000024577 0.000028745 3 6 -0.000002853 -0.000012177 0.000003930 4 1 -0.000006729 0.000011027 0.000005685 5 1 0.000000889 0.000010820 0.000008929 6 1 -0.000007309 0.000008444 0.000005333 7 1 0.000012814 0.000001411 0.000006407 8 1 -0.000016323 0.000014415 -0.000019657 9 6 -0.000051685 -0.000344637 0.000148942 10 1 0.000041988 -0.000030491 0.000011666 11 1 0.000142292 -0.000139919 -0.000022361 12 6 0.000209106 0.002845182 -0.000003057 13 6 0.000096621 -0.000612894 -0.000281002 14 6 -0.001526681 -0.000565302 -0.000143409 15 1 -0.000112306 -0.000099215 0.000100387 16 1 0.000172343 -0.000229803 -0.000201094 17 1 -0.000007705 0.000403639 0.000673754 18 1 0.000301656 0.000168831 -0.000055856 19 1 0.000013480 0.000193698 0.000070965 20 1 0.000142258 -0.000113106 -0.000225182 21 1 0.000050988 0.000120300 -0.000000361 22 1 0.001147007 -0.002312697 -0.000191544 23 8 -0.001253659 -0.000313860 -0.000967922 24 6 0.000291809 0.000297736 0.000660224 25 1 -0.000054120 -0.000080379 -0.000235827 26 1 0.000256349 0.000201208 0.000151778 27 1 0.000369686 -0.000363354 -0.000045001 28 35 -0.000025913 0.000868287 0.000346833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845182 RMS 0.000532553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351572 RMS 0.000276565 Search for a saddle point. Step number 45 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04900 -0.00027 0.00076 0.00204 0.00235 Eigenvalues --- 0.00273 0.00343 0.00444 0.00707 0.00993 Eigenvalues --- 0.01355 0.01825 0.02222 0.02634 0.02806 Eigenvalues --- 0.03231 0.03358 0.03610 0.03910 0.03966 Eigenvalues --- 0.03994 0.04020 0.04082 0.04400 0.04712 Eigenvalues --- 0.04720 0.04944 0.05856 0.06133 0.06639 Eigenvalues --- 0.06819 0.07029 0.07102 0.07317 0.07501 Eigenvalues --- 0.07767 0.08162 0.08480 0.09901 0.10891 Eigenvalues --- 0.11397 0.11712 0.12485 0.12823 0.13382 Eigenvalues --- 0.13481 0.13705 0.13910 0.15169 0.16121 Eigenvalues --- 0.16604 0.19480 0.20086 0.22516 0.22861 Eigenvalues --- 0.26743 0.27312 0.27519 0.27772 0.28402 Eigenvalues --- 0.29398 0.30940 0.31111 0.32102 0.32233 Eigenvalues --- 0.32407 0.32861 0.33233 0.33310 0.33326 Eigenvalues --- 0.33463 0.33517 0.33702 0.33722 0.34475 Eigenvalues --- 0.35179 0.38540 0.40894 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71847 0.46218 0.39409 -0.11849 -0.10270 A35 D61 D63 R26 D52 1 -0.08882 -0.08081 -0.06965 0.06433 -0.06085 RFO step: Lambda0=1.985676148D-05 Lambda=-4.69460980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684670 RMS(Int)= 0.02652886 Iteration 2 RMS(Cart)= 0.01193373 RMS(Int)= 0.00147597 Iteration 3 RMS(Cart)= 0.00179707 RMS(Int)= 0.00080167 Iteration 4 RMS(Cart)= 0.00000759 RMS(Int)= 0.00080165 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89815 0.00002 0.00000 -0.00000 -0.00000 2.89814 R2 2.89920 -0.00003 0.00000 0.00097 0.00097 2.90017 R3 2.07718 -0.00003 0.00000 -0.00006 -0.00006 2.07712 R4 2.08055 -0.00004 0.00000 0.00010 0.00010 2.08065 R5 2.89592 -0.00001 0.00000 -0.00021 -0.00021 2.89571 R6 2.07796 -0.00000 0.00000 0.00005 0.00005 2.07801 R7 2.07810 -0.00001 0.00000 0.00007 0.00007 2.07818 R8 2.07191 0.00000 0.00000 0.00004 0.00004 2.07196 R9 2.07365 -0.00000 0.00000 -0.00004 -0.00004 2.07360 R10 2.07350 -0.00000 0.00000 -0.00003 -0.00003 2.07347 R11 2.08110 0.00001 0.00000 -0.00059 -0.00059 2.08052 R12 2.07702 -0.00017 0.00000 -0.00074 -0.00074 2.07629 R13 2.89254 0.00023 0.00000 0.00145 0.00145 2.89399 R14 2.74294 0.00044 0.00000 -0.00199 -0.00057 2.74238 R15 2.07377 -0.00013 0.00000 -0.00091 -0.00091 2.07287 R16 2.31770 -0.00235 0.00000 -0.02460 -0.02439 2.29331 R17 2.84802 0.00068 0.00000 0.00899 0.01049 2.85851 R18 2.05311 0.00008 0.00000 0.00034 0.00034 2.05345 R19 4.42776 -0.00039 0.00000 0.02641 0.02655 4.45432 R20 2.06471 0.00004 0.00000 -0.00050 -0.00050 2.06421 R21 2.06621 -0.00001 0.00000 -0.00048 -0.00002 2.06619 R22 2.07595 0.00051 0.00000 0.00315 0.00286 2.07881 R23 6.00712 -0.00049 0.00000 0.00295 0.00263 6.00975 R24 4.97127 0.00066 0.00000 0.22837 0.22714 5.19841 R25 2.82444 -0.00046 0.00000 -0.02162 -0.02140 2.80305 R26 2.58576 -0.00084 0.00000 -0.00599 -0.00632 2.57944 R27 2.11387 -0.00005 0.00000 0.00092 0.00092 2.11478 R28 2.11858 0.00016 0.00000 -0.00108 -0.00108 2.11750 R29 2.12381 0.00011 0.00000 -0.00104 -0.00157 2.12224 A1 1.98324 -0.00010 0.00000 -0.00232 -0.00232 1.98092 A2 1.91295 0.00008 0.00000 0.00321 0.00321 1.91616 A3 1.90314 0.00007 0.00000 0.00069 0.00069 1.90383 A4 1.90094 0.00005 0.00000 0.00346 0.00346 1.90440 A5 1.90540 0.00001 0.00000 -0.00101 -0.00101 1.90440 A6 1.85371 -0.00012 0.00000 -0.00422 -0.00422 1.84950 A7 1.97657 0.00005 0.00000 0.00147 0.00147 1.97804 A8 1.90652 -0.00001 0.00000 -0.00058 -0.00058 1.90593 A9 1.90671 -0.00003 0.00000 -0.00024 -0.00024 1.90646 A10 1.90957 -0.00002 0.00000 -0.00026 -0.00026 1.90931 A11 1.90965 -0.00000 0.00000 -0.00014 -0.00014 1.90950 A12 1.85059 0.00001 0.00000 -0.00037 -0.00037 1.85022 A13 1.94674 -0.00001 0.00000 -0.00037 -0.00037 1.94638 A14 1.93927 0.00000 0.00000 0.00013 0.00013 1.93940 A15 1.93929 -0.00000 0.00000 0.00008 0.00008 1.93937 A16 1.87946 0.00000 0.00000 0.00002 0.00002 1.87948 A17 1.87991 0.00000 0.00000 -0.00005 -0.00005 1.87986 A18 1.87610 0.00000 0.00000 0.00020 0.00020 1.87630 A19 1.91728 -0.00002 0.00000 -0.00164 -0.00164 1.91564 A20 1.89879 0.00001 0.00000 0.00145 0.00145 1.90024 A21 1.96099 -0.00011 0.00000 0.00190 0.00190 1.96289 A22 1.85632 -0.00001 0.00000 -0.00086 -0.00086 1.85546 A23 1.90974 0.00011 0.00000 -0.00003 -0.00003 1.90971 A24 1.91777 0.00003 0.00000 -0.00097 -0.00097 1.91680 A25 2.06353 0.00005 0.00000 -0.00452 -0.00442 2.05911 A26 1.93573 -0.00014 0.00000 -0.00109 -0.00071 1.93502 A27 1.83087 0.00020 0.00000 0.01341 0.01297 1.84384 A28 1.94228 0.00008 0.00000 0.00453 0.00380 1.94607 A29 1.80018 -0.00007 0.00000 -0.00876 -0.00744 1.79273 A30 1.87289 -0.00012 0.00000 -0.00365 -0.00424 1.86865 A31 2.07429 0.00030 0.00000 0.00544 0.00793 2.08222 A32 2.00064 -0.00038 0.00000 -0.00727 -0.00846 1.99218 A33 1.92743 0.00020 0.00000 0.00042 -0.00078 1.92665 A34 1.98370 0.00010 0.00000 0.00172 0.00114 1.98484 A35 1.79345 -0.00043 0.00000 -0.00268 -0.00319 1.79026 A36 1.61016 0.00017 0.00000 0.00191 0.00231 1.61247 A37 1.95354 0.00007 0.00000 -0.00183 -0.00240 1.95114 A38 1.96168 0.00020 0.00000 0.00323 0.00317 1.96486 A39 1.86825 -0.00050 0.00000 0.00046 0.00204 1.87029 A40 1.89701 -0.00007 0.00000 0.00159 0.00197 1.89898 A41 1.90028 0.00027 0.00000 0.00099 0.00047 1.90075 A42 1.88074 0.00003 0.00000 -0.00466 -0.00549 1.87525 A43 1.28202 -0.00016 0.00000 0.01002 0.01015 1.29217 A44 1.95140 -0.00039 0.00000 -0.08504 -0.08442 1.86698 A45 3.08043 -0.00013 0.00000 0.02189 0.02233 3.10276 A46 1.78585 0.00029 0.00000 -0.02010 -0.02160 1.76425 A47 1.98734 0.00046 0.00000 0.01034 0.00933 1.99667 A48 2.00763 -0.00021 0.00000 -0.00067 0.00132 2.00895 A49 1.98765 -0.00053 0.00000 -0.02100 -0.02310 1.96455 A50 1.82900 -0.00009 0.00000 0.00134 0.00128 1.83028 A51 1.81482 -0.00017 0.00000 0.00342 0.00433 1.81914 A52 1.81644 0.00057 0.00000 0.00814 0.00848 1.82491 A53 1.73876 -0.00022 0.00000 -0.10289 -0.10716 1.63160 A54 0.75267 0.00027 0.00000 0.00217 0.00255 0.75522 D1 3.13257 -0.00003 0.00000 -0.00873 -0.00873 3.12383 D2 -1.01769 -0.00003 0.00000 -0.00848 -0.00848 -1.02617 D3 0.99940 -0.00004 0.00000 -0.00938 -0.00938 0.99002 D4 -1.01950 0.00003 0.00000 -0.00349 -0.00349 -1.02298 D5 1.11343 0.00003 0.00000 -0.00324 -0.00324 1.11019 D6 3.13052 0.00002 0.00000 -0.00413 -0.00413 3.12639 D7 1.00291 -0.00003 0.00000 -0.00637 -0.00637 0.99655 D8 3.13584 -0.00003 0.00000 -0.00611 -0.00611 3.12972 D9 -1.13026 -0.00004 0.00000 -0.00701 -0.00701 -1.13727 D10 -1.01746 -0.00002 0.00000 -0.02298 -0.02298 -1.04044 D11 1.00803 -0.00004 0.00000 -0.02410 -0.02410 0.98392 D12 3.13549 -0.00008 0.00000 -0.02307 -0.02307 3.11241 D13 3.12797 -0.00009 0.00000 -0.02808 -0.02809 3.09988 D14 -1.12973 -0.00012 0.00000 -0.02920 -0.02921 -1.15894 D15 0.99772 -0.00015 0.00000 -0.02818 -0.02818 0.96955 D16 1.11095 0.00002 0.00000 -0.02441 -0.02441 1.08653 D17 3.13643 -0.00001 0.00000 -0.02553 -0.02553 3.11090 D18 -1.01930 -0.00004 0.00000 -0.02451 -0.02450 -1.04380 D19 3.13998 -0.00000 0.00000 -0.00045 -0.00045 3.13953 D20 -1.04592 -0.00000 0.00000 -0.00058 -0.00058 -1.04651 D21 1.04212 0.00000 0.00000 -0.00019 -0.00019 1.04192 D22 1.00876 -0.00001 0.00000 -0.00053 -0.00053 1.00823 D23 3.10604 -0.00001 0.00000 -0.00066 -0.00066 3.10538 D24 -1.08911 -0.00000 0.00000 -0.00027 -0.00027 -1.08938 D25 -1.01167 -0.00001 0.00000 0.00014 0.00014 -1.01153 D26 1.08561 -0.00000 0.00000 0.00001 0.00001 1.08561 D27 -3.10954 -0.00000 0.00000 0.00040 0.00040 -3.10914 D28 -3.14142 -0.00003 0.00000 0.03229 0.03163 -3.10979 D29 0.86841 -0.00005 0.00000 0.03099 0.03095 0.89936 D30 -1.14826 0.00005 0.00000 0.02840 0.02909 -1.11917 D31 1.00724 -0.00001 0.00000 0.03311 0.03246 1.03970 D32 -1.26611 -0.00003 0.00000 0.03182 0.03177 -1.23434 D33 3.00041 0.00006 0.00000 0.02922 0.02992 3.03032 D34 -1.02480 -0.00008 0.00000 0.03473 0.03407 -0.99073 D35 2.98503 -0.00009 0.00000 0.03343 0.03339 3.01842 D36 0.96837 0.00000 0.00000 0.03084 0.03153 0.99990 D37 0.94996 0.00001 0.00000 0.00961 0.00934 0.95930 D38 -2.90449 0.00007 0.00000 0.00994 0.01032 -2.89417 D39 -1.11496 0.00020 0.00000 0.00896 0.00858 -1.10638 D40 -3.06286 -0.00007 0.00000 0.00832 0.00794 -3.05492 D41 -0.63413 -0.00001 0.00000 0.00866 0.00892 -0.62521 D42 1.15540 0.00012 0.00000 0.00767 0.00718 1.16258 D43 -1.05989 -0.00022 0.00000 0.00138 0.00068 -1.05920 D44 1.36885 -0.00016 0.00000 0.00171 0.00166 1.37051 D45 -3.12481 -0.00002 0.00000 0.00072 -0.00007 -3.12488 D46 -0.18390 -0.00029 0.00000 0.36812 0.36876 0.18485 D47 1.98707 -0.00018 0.00000 0.36501 0.36613 2.35321 D48 -2.24371 -0.00018 0.00000 0.36444 0.36514 -1.87857 D49 3.10850 -0.00009 0.00000 -0.02163 -0.02136 3.08715 D50 -1.03399 0.00002 0.00000 -0.01851 -0.01821 -1.05221 D51 1.02765 -0.00015 0.00000 -0.02208 -0.02184 1.00581 D52 0.67325 0.00003 0.00000 -0.01848 -0.01861 0.65463 D53 2.81394 0.00014 0.00000 -0.01536 -0.01547 2.79847 D54 -1.40761 -0.00003 0.00000 -0.01893 -0.01909 -1.42670 D55 -1.04128 0.00001 0.00000 -0.01987 -0.02003 -1.06131 D56 1.09941 0.00012 0.00000 -0.01675 -0.01689 1.08252 D57 -3.12213 -0.00005 0.00000 -0.02032 -0.02052 3.14054 D58 1.80236 0.00031 0.00000 0.01099 0.01309 1.81545 D59 -0.42737 0.00011 0.00000 0.00588 0.00599 -0.42137 D60 -2.43234 0.00002 0.00000 0.00398 0.00467 -2.42767 D61 -0.73173 -0.00018 0.00000 0.00488 0.00491 -0.72682 D62 1.44051 -0.00000 0.00000 0.00593 0.00547 1.44599 D63 -2.78598 0.00030 0.00000 0.00540 0.00407 -2.78191 D64 0.43317 -0.00024 0.00000 -0.02143 -0.02248 0.41069 D65 -1.68173 -0.00019 0.00000 -0.02007 -0.02107 -1.70280 D66 2.54687 -0.00027 0.00000 -0.01991 -0.02062 2.52626 D67 0.62029 0.00011 0.00000 -0.00849 -0.00837 0.61192 D68 -2.50308 -0.00036 0.00000 -0.14742 -0.14769 -2.65077 D69 -2.76088 -0.00053 0.00000 -0.38117 -0.37875 -3.13963 D70 2.32226 -0.00002 0.00000 -0.15682 -0.15843 2.16383 D71 -1.84943 0.00006 0.00000 -0.14715 -0.14798 -1.99740 D72 0.24527 0.00025 0.00000 -0.15336 -0.15374 0.09154 D73 0.83446 0.00025 0.00000 0.12463 0.12103 0.95548 D74 -1.33829 0.00010 0.00000 0.12200 0.12029 -1.21799 D75 3.03387 0.00006 0.00000 0.11646 0.11430 -3.13501 Item Value Threshold Converged? Maximum Force 0.002352 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.267234 0.000060 NO RMS Displacement 0.049897 0.000040 NO Predicted change in Energy=-3.930238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004316 0.098522 0.160160 2 6 0 0.056375 -0.310602 1.636967 3 6 0 1.476421 -0.297186 2.212611 4 1 0 1.485099 -0.591848 3.268671 5 1 0 2.130418 -0.989747 1.667889 6 1 0 1.922394 0.702798 2.141464 7 1 0 -0.582640 0.363497 2.225561 8 1 0 -0.375272 -1.315451 1.752516 9 6 0 -1.421791 0.062529 -0.427025 10 1 0 -1.831907 -0.956081 -0.347309 11 1 0 -2.074102 0.706116 0.179176 12 6 0 -1.460887 0.514091 -1.889850 13 6 0 -2.750968 0.564617 -2.552515 14 6 0 -3.868829 1.375816 -1.935682 15 1 0 -4.764487 1.373206 -2.560964 16 1 0 -4.136983 1.027762 -0.934464 17 1 0 -3.504659 2.409334 -1.838989 18 1 0 -2.691986 0.653008 -3.633946 19 1 0 -0.722878 -0.034386 -2.487960 20 1 0 0.410946 1.108688 0.036511 21 1 0 0.645620 -0.569934 -0.425522 22 1 0 -1.118730 1.678402 -1.882186 23 8 0 -0.684772 3.095348 -1.817758 24 6 0 -0.969116 3.514770 -3.085198 25 1 0 -1.647742 4.403124 -3.136871 26 1 0 -0.078352 3.797085 -3.703610 27 1 0 -1.495880 2.729391 -3.690935 28 35 0 -3.692943 -1.592249 -2.681517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533631 0.000000 3 C 2.561586 1.532343 0.000000 4 H 3.515368 2.186964 1.096432 0.000000 5 H 2.831019 2.182624 1.097303 1.771232 0.000000 6 H 2.828945 2.182549 1.097233 1.771420 1.769818 7 H 2.161146 1.099633 2.162499 2.505256 3.082686 8 H 2.161603 1.099724 2.162711 2.506653 2.528186 9 C 1.534703 2.565982 3.936585 4.747251 4.256071 10 H 2.170207 2.814179 4.234663 4.920418 4.445467 11 H 2.157208 2.774492 4.212800 4.888518 4.771814 12 C 2.548889 3.926912 5.110395 6.042539 5.274136 13 C 3.888438 5.118491 6.428060 7.291632 6.637454 14 C 4.578044 5.569116 6.969861 7.721498 7.387325 15 H 5.629259 6.610487 8.032818 8.769459 8.426533 16 H 4.375000 5.097816 6.570379 7.203978 7.079753 17 H 4.646380 5.671093 6.967918 7.745514 7.456946 18 H 4.682549 6.022006 7.242977 8.163567 7.352801 19 H 2.747096 4.206965 5.196282 6.190697 5.130799 20 H 1.099166 2.168309 2.801273 3.806900 3.165661 21 H 1.101033 2.160631 2.779275 3.788439 2.600623 22 H 2.812315 4.209685 5.234990 6.202039 5.502637 23 O 3.654606 4.907639 5.694200 6.646467 6.063253 24 C 4.809775 6.163111 6.969823 7.953561 7.244972 25 H 5.665761 6.921904 7.776263 8.706056 8.151274 26 H 5.349164 6.738917 7.360845 8.385691 7.526316 27 H 4.896649 6.327527 7.269567 8.267586 7.463178 28 Br 4.953766 5.860828 7.235468 7.950954 7.293276 6 7 8 9 10 6 H 0.000000 7 H 2.529307 0.000000 8 H 3.082836 1.756599 0.000000 9 C 4.265050 2.798387 2.782882 0.000000 10 H 4.800067 3.149860 2.580736 1.100962 0.000000 11 H 4.452254 2.555296 3.073786 1.098724 1.760325 12 C 5.266279 4.210772 4.218129 1.531435 2.162983 13 C 6.625168 5.250915 5.264208 2.556661 2.831984 14 C 7.114375 5.398126 5.748970 3.160500 3.479902 15 H 8.202235 6.435696 6.715668 4.176744 4.350387 16 H 6.803160 4.802121 5.182758 2.925994 3.097380 17 H 6.943283 5.407792 6.046983 3.440854 4.043418 18 H 7.392587 6.234339 6.185141 3.499486 3.759107 19 H 5.382608 4.732363 4.443377 2.178377 2.581057 20 H 2.622985 2.516836 3.072338 2.160610 3.072617 21 H 3.136784 3.067273 2.518307 2.161989 2.508658 22 H 5.137119 4.346258 4.767279 2.195537 3.131289 23 O 5.310090 4.880765 5.683115 3.416917 4.460069 24 C 6.601970 6.187410 6.862009 4.380498 5.313092 25 H 7.368793 6.797699 7.630687 5.122019 6.044555 26 H 6.909594 6.870145 7.483014 5.146624 6.077194 27 H 7.057518 6.437111 6.873695 4.215537 4.987530 28 Br 7.749864 6.130118 5.544746 3.602660 3.052325 11 12 13 14 15 11 H 0.000000 12 C 2.166512 0.000000 13 C 2.817855 1.451202 0.000000 14 C 2.853448 2.557900 1.512659 0.000000 15 H 3.897633 3.478828 2.169826 1.092332 0.000000 16 H 2.366248 2.887579 2.180282 1.093383 1.777243 17 H 3.003404 2.787748 2.116637 1.100059 1.783809 18 H 3.863225 2.139340 1.086639 2.188952 2.442384 19 H 3.080222 1.096914 2.115685 3.491516 4.280333 20 H 2.521484 2.751031 4.122715 4.719891 5.796719 21 H 3.064450 2.785092 4.165107 5.142642 6.132305 22 H 2.471293 1.213569 2.086639 2.767212 3.720945 23 O 3.409752 2.696375 3.348676 3.620623 4.490234 24 C 4.445859 3.267226 3.487427 3.782174 4.389300 25 H 4.984558 4.088343 4.036423 3.942166 4.384766 26 H 5.349124 3.997396 4.349338 4.832786 5.398212 27 H 4.405195 2.855291 2.749090 3.247148 3.714818 28 Br 4.010822 3.169460 2.357123 3.065390 3.155418 16 17 18 19 20 16 H 0.000000 17 H 1.768259 0.000000 18 H 3.084747 2.639506 0.000000 19 H 3.898413 3.759154 2.379744 0.000000 20 H 4.651129 4.532234 4.827845 2.994183 0.000000 21 H 5.068032 5.300825 4.788443 2.532439 1.756792 22 H 3.229762 2.495754 2.568119 1.859382 2.519103 23 O 4.119815 2.902211 3.645884 3.200914 2.930142 24 C 4.565769 3.033810 3.385127 3.607468 4.175987 25 H 4.737086 3.017919 3.924398 4.579077 5.016160 26 H 5.640018 4.140319 4.089151 4.071042 4.631997 27 H 4.179606 2.750880 2.396933 3.111775 4.489601 28 Br 3.180224 4.093650 2.636326 3.359418 5.614681 21 22 23 24 25 21 H 0.000000 22 H 3.207774 0.000000 23 O 4.140357 1.483309 0.000000 24 C 5.134788 2.200425 1.364980 0.000000 25 H 6.110828 3.046013 2.092283 1.119096 0.000000 26 H 5.508252 2.981407 2.101574 1.120533 1.775235 27 H 5.112190 2.125652 2.073792 1.123039 1.769584 28 Br 4.995775 4.238238 5.636376 5.802054 6.350960 26 27 28 26 H 0.000000 27 H 1.774687 0.000000 28 Br 6.569236 4.952029 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 -2.398199 -0.563363 0.289139 2 6 0 -3.304633 -1.544825 -0.463945 3 6 0 -4.714725 -1.644698 0.127443 4 1 0 -5.337133 -2.351579 -0.433889 5 1 0 -4.682893 -1.983940 1.170504 6 1 0 -5.219584 -0.670627 0.112474 7 1 0 -3.371574 -1.239250 -1.518145 8 1 0 -2.837817 -2.540553 -0.465835 9 6 0 -0.977423 -0.478844 -0.284939 10 1 0 -0.500031 -1.470089 -0.244343 11 1 0 -1.039164 -0.209413 -1.348325 12 6 0 -0.105350 0.537093 0.458466 13 6 0 1.251831 0.742896 -0.012377 14 6 0 1.484677 1.117262 -1.459364 15 1 0 2.542223 1.295113 -1.667094 16 1 0 1.111540 0.359974 -2.154180 17 1 0 0.923378 2.044108 -1.649178 18 1 0 1.887903 1.280037 0.685962 19 1 0 -0.132775 0.358016 1.540317 20 1 0 -2.849038 0.439071 0.283149 21 1 0 -2.342375 -0.864066 1.346842 22 1 0 -0.622593 1.617383 0.263064 23 8 0 -1.300482 2.910642 0.002002 24 6 0 -0.368700 3.793680 0.465896 25 1 0 -0.041295 4.556902 -0.284220 26 1 0 -0.681937 4.387937 1.362743 27 1 0 0.584108 3.289145 0.780249 28 35 0 2.508801 -1.238243 0.213771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7685301 0.4087843 0.2856863 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 785.6281863099 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001288 -0.000221 0.003105 Ang= 0.39 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= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1809 179. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1007 255. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69775150 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103342 -0.000247176 -0.000193469 2 6 0.000063414 0.000096154 0.000036478 3 6 0.000014836 -0.000003669 0.000003844 4 1 0.000012751 0.000016974 -0.000003850 5 1 0.000013810 0.000012623 0.000000791 6 1 0.000008704 0.000011846 -0.000009680 7 1 0.000009652 -0.000010390 -0.000003876 8 1 0.000012246 0.000013325 -0.000047720 9 6 0.000890037 0.000460954 -0.000106312 10 1 -0.000153514 0.000076135 -0.000162011 11 1 0.000066415 0.000201338 0.000231130 12 6 -0.002865327 -0.001920597 0.001263600 13 6 -0.000822561 0.000325154 -0.000439845 14 6 0.001536902 -0.001161261 -0.000713476 15 1 -0.000207147 -0.000220390 0.000145648 16 1 0.000261381 -0.000686008 -0.000392423 17 1 -0.000002930 -0.000296757 -0.000069108 18 1 -0.000762822 -0.000277228 0.000016886 19 1 -0.000134203 -0.000130700 -0.000352631 20 1 -0.000248459 0.000001128 0.000147814 21 1 -0.000004621 -0.000071895 0.000046278 22 1 0.002699326 0.000464835 0.001252489 23 8 0.000276230 0.001654840 0.001627273 24 6 -0.000433511 -0.000299306 -0.000143658 25 1 -0.000010170 0.000034073 -0.000227615 26 1 0.000127748 -0.000279681 0.000188048 27 1 -0.000298787 0.000973488 -0.002328464 28 35 0.000053943 0.001262190 0.000233861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865327 RMS 0.000731284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541665 RMS 0.000472750 Search for a saddle point. Step number 46 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04905 -0.00054 0.00146 0.00199 0.00232 Eigenvalues --- 0.00272 0.00341 0.00443 0.00703 0.01011 Eigenvalues --- 0.01374 0.01771 0.02227 0.02589 0.02840 Eigenvalues --- 0.03234 0.03369 0.03610 0.03906 0.03966 Eigenvalues --- 0.03994 0.04020 0.04083 0.04395 0.04712 Eigenvalues --- 0.04720 0.04936 0.05858 0.06123 0.06637 Eigenvalues --- 0.06825 0.07081 0.07182 0.07317 0.07494 Eigenvalues --- 0.07705 0.08173 0.08485 0.09910 0.10873 Eigenvalues --- 0.11435 0.11760 0.12485 0.12801 0.13391 Eigenvalues --- 0.13489 0.13712 0.13801 0.15012 0.16121 Eigenvalues --- 0.16601 0.19500 0.20090 0.22472 0.22828 Eigenvalues --- 0.26754 0.27319 0.27551 0.27772 0.28400 Eigenvalues --- 0.29395 0.30935 0.31136 0.32101 0.32233 Eigenvalues --- 0.32406 0.32861 0.33234 0.33310 0.33326 Eigenvalues --- 0.33462 0.33516 0.33702 0.33764 0.34475 Eigenvalues --- 0.35179 0.38313 0.40819 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71802 -0.46277 -0.39444 0.11827 0.10296 A35 D61 D63 R26 D52 1 0.08896 0.08001 0.07024 -0.06379 0.06115 RFO step: Lambda0=2.524101011D-07 Lambda=-9.78127161D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06474463 RMS(Int)= 0.02773468 Iteration 2 RMS(Cart)= 0.01416887 RMS(Int)= 0.00121150 Iteration 3 RMS(Cart)= 0.00018299 RMS(Int)= 0.00086215 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00086215 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89814 -0.00005 0.00000 -0.00034 -0.00034 2.89781 R2 2.90017 -0.00023 0.00000 -0.00149 -0.00149 2.89868 R3 2.07712 -0.00011 0.00000 -0.00023 -0.00023 2.07689 R4 2.08065 0.00002 0.00000 -0.00008 -0.00008 2.08057 R5 2.89571 0.00004 0.00000 0.00026 0.00026 2.89597 R6 2.07801 -0.00001 0.00000 -0.00011 -0.00011 2.07789 R7 2.07818 -0.00002 0.00000 0.00002 0.00002 2.07819 R8 2.07196 -0.00001 0.00000 -0.00004 -0.00004 2.07192 R9 2.07360 0.00000 0.00000 0.00002 0.00002 2.07362 R10 2.07347 0.00001 0.00000 0.00010 0.00010 2.07357 R11 2.08052 -0.00003 0.00000 0.00086 0.00086 2.08137 R12 2.07629 0.00021 0.00000 0.00118 0.00118 2.07747 R13 2.89399 -0.00020 0.00000 -0.00222 -0.00222 2.89177 R14 2.74238 0.00078 0.00000 -0.00125 -0.00157 2.74081 R15 2.07287 0.00017 0.00000 0.00099 0.00099 2.07386 R16 2.29331 0.00254 0.00000 0.03921 0.04006 2.33338 R17 2.85851 -0.00196 0.00000 -0.01867 -0.01991 2.83860 R18 2.05345 -0.00008 0.00000 0.00024 0.00024 2.05369 R19 4.45432 -0.00053 0.00000 -0.04037 -0.04016 4.41416 R20 2.06421 0.00008 0.00000 0.00037 0.00037 2.06457 R21 2.06619 -0.00003 0.00000 -0.00029 -0.00025 2.06595 R22 2.07881 0.00022 0.00000 -0.00203 -0.00284 2.07597 R23 6.00975 -0.00097 0.00000 -0.04554 -0.04578 5.96397 R24 5.19841 0.00055 0.00000 0.13775 0.13855 5.33696 R25 2.80305 0.00131 0.00000 -0.01761 -0.01676 2.78628 R26 2.57944 0.00179 0.00000 0.01503 0.01479 2.59423 R27 2.11478 0.00004 0.00000 -0.00237 -0.00237 2.11242 R28 2.11750 -0.00006 0.00000 -0.00058 -0.00058 2.11692 R29 2.12224 0.00077 0.00000 0.00606 0.00535 2.12759 A1 1.98092 0.00038 0.00000 0.00459 0.00459 1.98551 A2 1.91616 -0.00014 0.00000 -0.00173 -0.00173 1.91443 A3 1.90383 -0.00014 0.00000 -0.00040 -0.00041 1.90342 A4 1.90440 -0.00020 0.00000 -0.00727 -0.00726 1.89714 A5 1.90440 -0.00006 0.00000 0.00114 0.00113 1.90553 A6 1.84950 0.00015 0.00000 0.00367 0.00367 1.85317 A7 1.97804 -0.00008 0.00000 -0.00156 -0.00156 1.97648 A8 1.90593 0.00003 0.00000 0.00028 0.00028 1.90622 A9 1.90646 -0.00001 0.00000 0.00059 0.00059 1.90706 A10 1.90931 0.00002 0.00000 0.00019 0.00019 1.90950 A11 1.90950 0.00004 0.00000 0.00025 0.00025 1.90975 A12 1.85022 -0.00000 0.00000 0.00038 0.00038 1.85060 A13 1.94638 0.00002 0.00000 0.00060 0.00060 1.94697 A14 1.93940 0.00001 0.00000 0.00001 0.00001 1.93941 A15 1.93937 -0.00000 0.00000 -0.00034 -0.00034 1.93903 A16 1.87948 -0.00001 0.00000 0.00007 0.00007 1.87955 A17 1.87986 -0.00001 0.00000 -0.00003 -0.00003 1.87983 A18 1.87630 -0.00001 0.00000 -0.00033 -0.00033 1.87597 A19 1.91564 0.00014 0.00000 0.00405 0.00405 1.91969 A20 1.90024 -0.00009 0.00000 -0.00221 -0.00222 1.89802 A21 1.96289 -0.00006 0.00000 -0.00553 -0.00553 1.95736 A22 1.85546 0.00002 0.00000 0.00098 0.00098 1.85645 A23 1.90971 -0.00015 0.00000 0.00236 0.00237 1.91208 A24 1.91680 0.00015 0.00000 0.00070 0.00068 1.91748 A25 2.05911 0.00092 0.00000 0.00683 0.00737 2.06648 A26 1.93502 0.00006 0.00000 0.00344 0.00365 1.93867 A27 1.84384 -0.00107 0.00000 -0.02590 -0.02631 1.81753 A28 1.94607 -0.00084 0.00000 -0.00353 -0.00436 1.94171 A29 1.79273 0.00067 0.00000 0.00846 0.00913 1.80186 A30 1.86865 0.00023 0.00000 0.01011 0.00993 1.87858 A31 2.08222 -0.00042 0.00000 -0.02223 -0.02223 2.05999 A32 1.99218 0.00085 0.00000 0.01213 0.01194 2.00412 A33 1.92665 -0.00005 0.00000 0.00829 0.00843 1.93508 A34 1.98484 -0.00035 0.00000 -0.00074 -0.00076 1.98408 A35 1.79026 0.00033 0.00000 0.01048 0.01060 1.80086 A36 1.61247 -0.00039 0.00000 -0.00087 -0.00100 1.61146 A37 1.95114 0.00029 0.00000 0.01389 0.01403 1.96517 A38 1.96486 -0.00020 0.00000 -0.01035 -0.01013 1.95472 A39 1.87029 0.00003 0.00000 -0.01463 -0.01528 1.85501 A40 1.89898 -0.00012 0.00000 -0.00340 -0.00344 1.89553 A41 1.90075 -0.00008 0.00000 0.00772 0.00808 1.90883 A42 1.87525 0.00008 0.00000 0.00707 0.00699 1.88224 A43 1.29217 -0.00007 0.00000 0.00852 0.00832 1.30050 A44 1.86698 0.00099 0.00000 0.06957 0.07118 1.93817 A45 3.10276 0.00120 0.00000 -0.00453 -0.00586 3.09690 A46 1.76425 0.00016 0.00000 0.04513 0.04324 1.80749 A47 1.99667 -0.00039 0.00000 -0.01188 -0.01050 1.98617 A48 2.00895 -0.00036 0.00000 -0.01095 -0.01109 1.99786 A49 1.96455 0.00156 0.00000 0.04177 0.03900 2.00354 A50 1.83028 0.00013 0.00000 -0.00070 -0.00089 1.82938 A51 1.81914 -0.00038 0.00000 -0.01057 -0.01136 1.80778 A52 1.82491 -0.00066 0.00000 -0.00985 -0.00742 1.81750 A53 1.63160 -0.00025 0.00000 0.02294 0.01733 1.64893 A54 0.75522 -0.00031 0.00000 0.00020 0.00006 0.75528 D1 3.12383 0.00006 0.00000 -0.00356 -0.00356 3.12027 D2 -1.02617 0.00005 0.00000 -0.00418 -0.00418 -1.03036 D3 0.99002 0.00006 0.00000 -0.00325 -0.00324 0.98678 D4 -1.02298 -0.00004 0.00000 -0.01105 -0.01105 -1.03404 D5 1.11019 -0.00005 0.00000 -0.01167 -0.01167 1.09852 D6 3.12639 -0.00004 0.00000 -0.01073 -0.01073 3.11565 D7 0.99655 -0.00002 0.00000 -0.00784 -0.00784 0.98870 D8 3.12972 -0.00002 0.00000 -0.00846 -0.00846 3.12126 D9 -1.13727 -0.00002 0.00000 -0.00753 -0.00753 -1.14479 D10 -1.04044 -0.00009 0.00000 -0.02291 -0.02291 -1.06335 D11 0.98392 -0.00004 0.00000 -0.02074 -0.02075 0.96318 D12 3.11241 0.00005 0.00000 -0.02505 -0.02505 3.08737 D13 3.09988 -0.00002 0.00000 -0.01847 -0.01847 3.08141 D14 -1.15894 0.00003 0.00000 -0.01630 -0.01630 -1.17524 D15 0.96955 0.00012 0.00000 -0.02061 -0.02060 0.94894 D16 1.08653 -0.00005 0.00000 -0.01949 -0.01948 1.06705 D17 3.11090 -0.00001 0.00000 -0.01731 -0.01731 3.09358 D18 -1.04380 0.00009 0.00000 -0.02162 -0.02162 -1.06542 D19 3.13953 0.00000 0.00000 -0.00448 -0.00448 3.13505 D20 -1.04651 0.00001 0.00000 -0.00399 -0.00399 -1.05049 D21 1.04192 0.00000 0.00000 -0.00462 -0.00462 1.03731 D22 1.00823 0.00000 0.00000 -0.00391 -0.00391 1.00432 D23 3.10538 0.00001 0.00000 -0.00342 -0.00342 3.10196 D24 -1.08938 0.00000 0.00000 -0.00405 -0.00405 -1.09342 D25 -1.01153 -0.00003 0.00000 -0.00461 -0.00461 -1.01614 D26 1.08561 -0.00002 0.00000 -0.00412 -0.00412 1.08150 D27 -3.10914 -0.00003 0.00000 -0.00475 -0.00475 -3.11389 D28 -3.10979 -0.00037 0.00000 -0.03632 -0.03671 3.13668 D29 0.89936 -0.00007 0.00000 -0.04110 -0.04107 0.85828 D30 -1.11917 0.00022 0.00000 -0.04028 -0.03992 -1.15909 D31 1.03970 -0.00039 0.00000 -0.03943 -0.03982 0.99988 D32 -1.23434 -0.00010 0.00000 -0.04421 -0.04418 -1.27851 D33 3.03032 0.00020 0.00000 -0.04339 -0.04303 2.98730 D34 -0.99073 -0.00041 0.00000 -0.04238 -0.04277 -1.03349 D35 3.01842 -0.00012 0.00000 -0.04716 -0.04713 2.97129 D36 0.99990 0.00018 0.00000 -0.04634 -0.04598 0.95392 D37 0.95930 -0.00010 0.00000 -0.00171 -0.00158 0.95772 D38 -2.89417 -0.00011 0.00000 -0.01601 -0.01603 -2.91020 D39 -1.10638 -0.00020 0.00000 -0.00676 -0.00675 -1.11313 D40 -3.05492 0.00003 0.00000 0.00634 0.00647 -3.04845 D41 -0.62521 0.00001 0.00000 -0.00797 -0.00797 -0.63318 D42 1.16258 -0.00007 0.00000 0.00129 0.00131 1.16389 D43 -1.05920 0.00029 0.00000 0.02105 0.02099 -1.03821 D44 1.37051 0.00028 0.00000 0.00674 0.00654 1.37705 D45 -3.12488 0.00019 0.00000 0.01600 0.01582 -3.10906 D46 0.18485 -0.00036 0.00000 0.32481 0.32566 0.51051 D47 2.35321 0.00052 0.00000 0.32473 0.32628 2.67948 D48 -1.87857 -0.00002 0.00000 0.32888 0.32988 -1.54868 D49 3.08715 0.00041 0.00000 -0.01652 -0.01664 3.07051 D50 -1.05221 0.00032 0.00000 -0.01823 -0.01823 -1.07044 D51 1.00581 0.00032 0.00000 -0.02475 -0.02485 0.98096 D52 0.65463 -0.00004 0.00000 -0.00725 -0.00734 0.64729 D53 2.79847 -0.00013 0.00000 -0.00895 -0.00894 2.78953 D54 -1.42670 -0.00013 0.00000 -0.01548 -0.01556 -1.44226 D55 -1.06131 0.00035 0.00000 -0.01104 -0.01105 -1.07236 D56 1.08252 0.00026 0.00000 -0.01275 -0.01264 1.06988 D57 3.14054 0.00026 0.00000 -0.01927 -0.01926 3.12128 D58 1.81545 -0.00064 0.00000 -0.01752 -0.01737 1.79807 D59 -0.42137 -0.00031 0.00000 -0.00213 -0.00216 -0.42353 D60 -2.42767 0.00010 0.00000 -0.00270 -0.00271 -2.43038 D61 -0.72682 -0.00011 0.00000 0.01159 0.01142 -0.71540 D62 1.44599 0.00004 0.00000 0.01976 0.01988 1.46587 D63 -2.78191 -0.00008 0.00000 0.03097 0.03147 -2.75044 D64 0.41069 0.00062 0.00000 0.04169 0.04169 0.45238 D65 -1.70280 0.00029 0.00000 0.02922 0.02932 -1.67347 D66 2.52626 0.00044 0.00000 0.02522 0.02512 2.55137 D67 0.61192 -0.00002 0.00000 -0.00450 -0.00477 0.60715 D68 -2.65077 0.00097 0.00000 0.09209 0.09258 -2.55819 D69 -3.13963 0.00025 0.00000 -0.40646 -0.40326 2.74029 D70 2.16383 -0.00004 0.00000 0.12738 0.12909 2.29291 D71 -1.99740 -0.00049 0.00000 0.10759 0.11051 -1.88690 D72 0.09154 -0.00043 0.00000 0.11873 0.12264 0.21417 D73 0.95548 -0.00068 0.00000 -0.17573 -0.17394 0.78155 D74 -1.21799 -0.00087 0.00000 -0.17869 -0.17637 -1.39436 D75 -3.13501 -0.00062 0.00000 -0.17046 -0.16868 2.97949 Item Value Threshold Converged? Maximum Force 0.002542 0.000015 NO RMS Force 0.000473 0.000010 NO Maximum Displacement 0.335722 0.000060 NO RMS Displacement 0.065480 0.000040 NO Predicted change in Energy=-8.067577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022750 0.083604 0.144861 2 6 0 0.056957 -0.274814 1.633707 3 6 0 1.488725 -0.274260 2.180098 4 1 0 1.512922 -0.527220 3.246657 5 1 0 2.114430 -1.003488 1.650176 6 1 0 1.956933 0.710830 2.060045 7 1 0 -0.554290 0.434633 2.210008 8 1 0 -0.394974 -1.264603 1.793362 9 6 0 -1.447977 0.057662 -0.421657 10 1 0 -1.873455 -0.953591 -0.324449 11 1 0 -2.081595 0.719991 0.185315 12 6 0 -1.494110 0.493980 -1.887669 13 6 0 -2.778269 0.513364 -2.561569 14 6 0 -3.889894 1.309477 -1.939584 15 1 0 -4.792917 1.320978 -2.554423 16 1 0 -4.150435 0.940497 -0.944008 17 1 0 -3.510643 2.334660 -1.830043 18 1 0 -2.724814 0.609196 -3.642782 19 1 0 -0.741007 -0.038969 -2.481955 20 1 0 0.403238 1.083456 -0.018622 21 1 0 0.606702 -0.615343 -0.427366 22 1 0 -1.172362 1.685721 -1.857893 23 8 0 -0.752070 3.096170 -1.768676 24 6 0 -0.913351 3.561795 -3.049997 25 1 0 -1.470085 4.529172 -3.111670 26 1 0 0.044596 3.746997 -3.600398 27 1 0 -1.494086 2.878726 -3.730987 28 35 0 -3.677387 -1.638001 -2.701252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533453 0.000000 3 C 2.560236 1.532482 0.000000 4 H 3.514617 2.187499 1.096413 0.000000 5 H 2.831127 2.182758 1.097314 1.771269 0.000000 6 H 2.824975 2.182468 1.097285 1.771428 1.769656 7 H 2.161155 1.099573 2.162715 2.504629 3.082803 8 H 2.161890 1.099733 2.163021 2.509157 2.527012 9 C 1.533913 2.569025 3.937451 4.750320 4.255500 10 H 2.172817 2.832243 4.247175 4.939852 4.450265 11 H 2.155335 2.767829 4.208904 4.883431 4.766846 12 C 2.542536 3.923894 5.102374 6.037085 5.270704 13 C 3.886174 5.124458 6.427363 7.296070 6.631602 14 C 4.560973 5.554819 6.957696 7.711094 7.368045 15 H 5.618872 6.603655 8.026176 8.765385 8.413872 16 H 4.354042 5.081706 6.560167 7.196491 7.053893 17 H 4.597053 5.615575 6.919637 7.694118 7.409224 18 H 4.682269 6.030014 7.241570 8.167878 7.350813 19 H 2.726001 4.198934 5.173181 6.175401 5.114521 20 H 1.099044 2.166795 2.802864 3.806274 3.173075 21 H 1.100990 2.160139 2.773656 3.785161 2.596167 22 H 2.810589 4.188817 5.218072 6.177725 5.508302 23 O 3.642675 4.857393 5.654536 6.588832 6.059089 24 C 4.806049 6.131733 6.916587 7.890164 7.218095 25 H 5.697618 6.923059 7.735007 8.654118 8.132297 26 H 5.239461 6.600831 7.188196 8.204089 7.376981 27 H 4.999974 6.413306 7.333444 8.326469 7.553138 28 Br 4.941726 5.881792 7.237132 7.971873 7.272048 6 7 8 9 10 6 H 0.000000 7 H 2.530813 0.000000 8 H 3.083004 1.756810 0.000000 9 C 4.263670 2.804719 2.786308 0.000000 10 H 4.809155 3.176608 2.601491 1.101414 0.000000 11 H 4.452460 2.552151 3.060902 1.099348 1.761834 12 C 5.247967 4.204491 4.225009 1.530259 2.164029 13 C 6.619701 5.265001 5.273205 2.560579 2.824067 14 C 7.109204 5.395435 5.724966 3.135936 3.434555 15 H 8.199150 6.438274 6.703012 4.163326 4.320846 16 H 6.810067 4.809987 5.143845 2.890592 3.025898 17 H 6.903911 5.354637 5.982570 3.379772 3.969861 18 H 7.379114 6.244742 6.204107 3.508582 3.765429 19 H 5.335807 4.719501 4.460970 2.180361 2.602654 20 H 2.621769 2.510901 3.071451 2.154458 3.070248 21 H 3.125551 3.066936 2.521215 2.162100 2.505231 22 H 5.108144 4.300587 4.758193 2.188450 3.131924 23 O 5.261905 4.790910 5.641982 3.395773 4.443406 24 C 6.517596 6.129904 6.857183 4.412816 5.360889 25 H 7.284973 6.776739 7.667009 5.218339 6.163765 26 H 6.701937 6.715001 7.375771 5.093463 6.042044 27 H 7.081339 6.492475 6.992399 4.348815 5.141505 28 Br 7.741609 6.178190 5.578102 3.611384 3.061336 11 12 13 14 15 11 H 0.000000 12 C 2.166444 0.000000 13 C 2.841377 1.450373 0.000000 14 C 2.851777 2.531306 1.502122 0.000000 15 H 3.901105 3.465633 2.170506 1.092525 0.000000 16 H 2.367296 2.854108 2.163744 1.093252 1.775102 17 H 2.951441 2.730902 2.094904 1.098558 1.787877 18 H 3.883341 2.146702 1.086767 2.179149 2.442992 19 H 3.080183 1.097441 2.112309 3.468135 4.274656 20 H 2.519542 2.727773 4.112612 4.708732 5.786772 21 H 3.063566 2.788636 4.157744 5.119678 6.117973 22 H 2.435988 1.234769 2.109152 2.744670 3.704944 23 O 3.351409 2.708537 3.377136 3.614888 4.482984 24 C 4.461826 3.331633 3.606857 3.894324 4.507537 25 H 5.074832 4.216815 4.259187 4.194722 4.652338 26 H 5.292927 3.985370 4.416347 4.917318 5.511911 27 H 4.510291 3.014106 2.934553 3.378100 3.833167 28 Br 4.054497 3.158158 2.335871 3.051709 3.165679 16 17 18 19 20 16 H 0.000000 17 H 1.771463 0.000000 18 H 3.070104 2.623124 0.000000 19 H 3.866372 3.705400 2.388122 0.000000 20 H 4.648947 4.490570 4.810839 2.938902 0.000000 21 H 5.031690 5.255716 4.789300 2.523859 1.759087 22 H 3.203040 2.426820 2.599009 1.884165 2.495627 23 O 4.108027 2.862410 3.686331 3.215273 2.906620 24 C 4.667452 3.120910 3.514348 3.649367 4.130957 25 H 4.976106 3.259192 4.150017 4.668620 4.994922 26 H 5.703607 4.215279 4.185358 4.025124 4.477967 27 H 4.310473 2.824199 2.583261 3.261924 4.539216 28 Br 3.156000 4.070484 2.616060 3.350720 5.590558 21 22 23 24 25 21 H 0.000000 22 H 3.241353 0.000000 23 O 4.173811 1.474438 0.000000 24 C 5.161127 2.237823 1.372808 0.000000 25 H 6.163162 3.121828 2.091095 1.117844 0.000000 26 H 5.423477 2.960772 2.100824 1.120225 1.773390 27 H 5.247451 2.243936 2.109155 1.125871 1.762982 28 Br 4.956794 4.246591 5.642654 5.899102 6.563128 26 27 28 26 H 0.000000 27 H 1.771578 0.000000 28 Br 6.607558 5.121326 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 -2.359450 -0.633653 0.293132 2 6 0 -3.274512 -1.593758 -0.476502 3 6 0 -4.663896 -1.740351 0.153281 4 1 0 -5.296463 -2.426757 -0.421896 5 1 0 -4.594910 -2.129200 1.177065 6 1 0 -5.179516 -0.772990 0.202073 7 1 0 -3.378511 -1.241829 -1.513031 8 1 0 -2.794761 -2.581429 -0.537794 9 6 0 -0.955511 -0.500818 -0.310358 10 1 0 -0.449721 -1.479221 -0.306105 11 1 0 -1.050749 -0.205915 -1.365123 12 6 0 -0.099312 0.521621 0.440131 13 6 0 1.258894 0.750324 -0.014352 14 6 0 1.467487 1.129540 -1.452773 15 1 0 2.512936 1.349273 -1.681606 16 1 0 1.116833 0.351712 -2.136312 17 1 0 0.860013 2.028398 -1.625576 18 1 0 1.884476 1.306454 0.678779 19 1 0 -0.132094 0.345084 1.522783 20 1 0 -2.820469 0.363120 0.335577 21 1 0 -2.273967 -0.976762 1.335797 22 1 0 -0.656700 1.601235 0.220112 23 8 0 -1.379492 2.858133 -0.047747 24 6 0 -0.564735 3.820116 0.495724 25 1 0 -0.367757 4.682854 -0.187253 26 1 0 -0.957898 4.283645 1.436717 27 1 0 0.465964 3.463265 0.774836 28 35 0 2.551298 -1.181260 0.220092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7703058 0.4058532 0.2847254 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 785.1929556766 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999908 -0.000151 0.000243 -0.013578 Ang= -1.56 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= 13559628. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1467 470. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-12 for 1569 1529. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69775796 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075202 0.000030372 0.000084525 2 6 -0.000040268 -0.000072287 -0.000002908 3 6 0.000000452 0.000025903 -0.000003531 4 1 -0.000013016 -0.000005752 0.000002329 5 1 -0.000002214 0.000007352 0.000002433 6 1 -0.000017076 0.000005184 0.000018170 7 1 -0.000022509 -0.000019081 -0.000003319 8 1 0.000018589 -0.000011735 0.000006657 9 6 -0.000348915 -0.000782738 0.000202721 10 1 0.000071012 -0.000036925 0.000223925 11 1 0.000099543 -0.000099657 -0.000090156 12 6 0.000269230 0.002082591 -0.000155729 13 6 0.001905175 -0.000644469 -0.001032598 14 6 -0.002934962 -0.000010639 0.001465022 15 1 0.000091404 -0.000058311 -0.000297188 16 1 -0.000200249 0.000372864 0.000165288 17 1 -0.001038598 0.001071812 0.000596186 18 1 0.000842475 0.000103653 0.000016978 19 1 0.000352865 0.000327260 0.000432489 20 1 0.000201666 0.000018083 0.000082908 21 1 0.000017999 0.000118549 -0.000076241 22 1 0.001835906 -0.002523682 -0.002804466 23 8 -0.002785819 0.000091187 -0.002711195 24 6 0.000716240 0.000357926 0.000990171 25 1 0.000200524 0.000138056 0.000142106 26 1 -0.000203990 0.000071236 -0.000150721 27 1 0.001189321 -0.000920359 0.002496396 28 35 -0.000279988 0.000363607 0.000399749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934962 RMS 0.000903991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003317226 RMS 0.000617622 Search for a saddle point. Step number 47 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04902 -0.00064 0.00143 0.00212 0.00231 Eigenvalues --- 0.00272 0.00342 0.00451 0.00703 0.01012 Eigenvalues --- 0.01362 0.01714 0.02242 0.02578 0.02845 Eigenvalues --- 0.03238 0.03436 0.03611 0.03901 0.03966 Eigenvalues --- 0.03995 0.04021 0.04082 0.04386 0.04712 Eigenvalues --- 0.04720 0.04912 0.05846 0.06053 0.06629 Eigenvalues --- 0.06742 0.07070 0.07188 0.07317 0.07495 Eigenvalues --- 0.07751 0.08183 0.08508 0.09916 0.10871 Eigenvalues --- 0.11382 0.11749 0.12485 0.12782 0.13412 Eigenvalues --- 0.13506 0.13695 0.13825 0.15131 0.16121 Eigenvalues --- 0.16604 0.19582 0.20132 0.22493 0.22850 Eigenvalues --- 0.26762 0.27324 0.27565 0.27772 0.28402 Eigenvalues --- 0.29398 0.30937 0.31163 0.32102 0.32233 Eigenvalues --- 0.32406 0.32861 0.33234 0.33310 0.33326 Eigenvalues --- 0.33462 0.33516 0.33690 0.33703 0.34475 Eigenvalues --- 0.35179 0.38395 0.40659 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71669 0.46247 0.39523 -0.11874 -0.10343 A35 D61 D63 R26 D52 1 -0.08988 -0.08040 -0.07027 0.06432 -0.06127 RFO step: Lambda0=1.945645832D-05 Lambda=-1.07672967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05866089 RMS(Int)= 0.02315388 Iteration 2 RMS(Cart)= 0.02548360 RMS(Int)= 0.00090206 Iteration 3 RMS(Cart)= 0.00161434 RMS(Int)= 0.00067734 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00067733 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 0.00002 0.00000 -0.00016 -0.00016 2.89765 R2 2.89868 0.00023 0.00000 0.00069 0.00069 2.89937 R3 2.07689 0.00008 0.00000 0.00006 0.00006 2.07696 R4 2.08057 -0.00002 0.00000 0.00005 0.00005 2.08062 R5 2.89597 -0.00003 0.00000 -0.00010 -0.00010 2.89587 R6 2.07789 -0.00001 0.00000 -0.00003 -0.00003 2.07787 R7 2.07819 0.00001 0.00000 -0.00006 -0.00006 2.07813 R8 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R9 2.07362 0.00000 0.00000 0.00001 0.00001 2.07363 R10 2.07357 -0.00001 0.00000 -0.00010 -0.00010 2.07347 R11 2.08137 0.00003 0.00000 -0.00039 -0.00039 2.08098 R12 2.07747 -0.00016 0.00000 -0.00047 -0.00047 2.07700 R13 2.89177 0.00065 0.00000 0.00083 0.00083 2.89260 R14 2.74081 -0.00003 0.00000 -0.00856 -0.00722 2.73358 R15 2.07386 -0.00015 0.00000 -0.00132 -0.00132 2.07254 R16 2.33338 -0.00227 0.00000 -0.01084 -0.01186 2.32152 R17 2.83860 0.00332 0.00000 0.02274 0.02391 2.86251 R18 2.05369 0.00003 0.00000 -0.00022 -0.00022 2.05347 R19 4.41416 -0.00026 0.00000 0.05611 0.05606 4.47022 R20 2.06457 0.00009 0.00000 -0.00063 -0.00063 2.06394 R21 2.06595 0.00017 0.00000 0.00005 0.00024 2.06619 R22 2.07597 0.00060 0.00000 0.00540 0.00626 2.08223 R23 5.96397 0.00011 0.00000 0.03226 0.03220 5.99618 R24 5.33696 0.00060 0.00000 0.22155 0.22148 5.55845 R25 2.78628 -0.00026 0.00000 -0.01032 -0.01127 2.77502 R26 2.59423 -0.00332 0.00000 -0.01250 -0.01365 2.58058 R27 2.11242 0.00001 0.00000 -0.00180 -0.00180 2.11062 R28 2.11692 -0.00008 0.00000 0.00003 0.00003 2.11695 R29 2.12759 -0.00136 0.00000 -0.01231 -0.01243 2.11516 A1 1.98551 -0.00027 0.00000 -0.00173 -0.00174 1.98377 A2 1.91443 0.00004 0.00000 0.00266 0.00266 1.91709 A3 1.90342 0.00008 0.00000 0.00028 0.00027 1.90369 A4 1.89714 0.00023 0.00000 0.00417 0.00417 1.90131 A5 1.90553 0.00003 0.00000 -0.00162 -0.00162 1.90390 A6 1.85317 -0.00010 0.00000 -0.00395 -0.00395 1.84922 A7 1.97648 0.00003 0.00000 0.00035 0.00035 1.97683 A8 1.90622 -0.00000 0.00000 0.00068 0.00068 1.90690 A9 1.90706 -0.00001 0.00000 -0.00106 -0.00106 1.90600 A10 1.90950 0.00001 0.00000 0.00027 0.00027 1.90976 A11 1.90975 -0.00002 0.00000 -0.00018 -0.00018 1.90957 A12 1.85060 0.00000 0.00000 -0.00009 -0.00009 1.85051 A13 1.94697 -0.00002 0.00000 -0.00033 -0.00033 1.94664 A14 1.93941 -0.00001 0.00000 -0.00015 -0.00015 1.93926 A15 1.93903 0.00001 0.00000 0.00022 0.00022 1.93925 A16 1.87955 0.00001 0.00000 -0.00005 -0.00005 1.87950 A17 1.87983 0.00001 0.00000 0.00010 0.00010 1.87993 A18 1.87597 0.00001 0.00000 0.00023 0.00023 1.87620 A19 1.91969 -0.00020 0.00000 -0.00259 -0.00259 1.91710 A20 1.89802 -0.00002 0.00000 0.00198 0.00198 1.90000 A21 1.95736 0.00016 0.00000 0.00145 0.00145 1.95881 A22 1.85645 0.00001 0.00000 0.00106 0.00106 1.85751 A23 1.91208 0.00004 0.00000 -0.00250 -0.00250 1.90958 A24 1.91748 0.00001 0.00000 0.00060 0.00060 1.91808 A25 2.06648 -0.00030 0.00000 0.00589 0.00547 2.07196 A26 1.93867 -0.00055 0.00000 -0.00287 -0.00277 1.93590 A27 1.81753 0.00123 0.00000 0.01897 0.01820 1.83573 A28 1.94171 0.00078 0.00000 0.01233 0.01224 1.95395 A29 1.80186 -0.00096 0.00000 -0.02811 -0.02711 1.77476 A30 1.87858 -0.00020 0.00000 -0.00985 -0.00971 1.86888 A31 2.05999 0.00110 0.00000 0.02092 0.02156 2.08156 A32 2.00412 -0.00119 0.00000 -0.00991 -0.00982 1.99430 A33 1.93508 0.00016 0.00000 -0.00505 -0.00609 1.92899 A34 1.98408 0.00030 0.00000 0.00555 0.00495 1.98903 A35 1.80086 -0.00112 0.00000 -0.02155 -0.02115 1.77971 A36 1.61146 0.00059 0.00000 0.00177 0.00188 1.61334 A37 1.96517 -0.00046 0.00000 -0.01608 -0.01559 1.94958 A38 1.95472 0.00054 0.00000 0.00662 0.00549 1.96021 A39 1.85501 -0.00023 0.00000 0.01413 0.01561 1.87062 A40 1.89553 0.00013 0.00000 0.00631 0.00651 1.90205 A41 1.90883 0.00015 0.00000 -0.00362 -0.00484 1.90400 A42 1.88224 -0.00013 0.00000 -0.00738 -0.00720 1.87504 A43 1.30050 -0.00024 0.00000 -0.00557 -0.00513 1.29537 A44 1.93817 -0.00138 0.00000 -0.08583 -0.08544 1.85273 A45 3.09690 -0.00030 0.00000 0.00064 0.00187 3.09877 A46 1.80749 0.00057 0.00000 -0.04210 -0.04389 1.76360 A47 1.98617 0.00075 0.00000 0.00455 0.00376 1.98993 A48 1.99786 0.00033 0.00000 0.01169 0.01283 2.01069 A49 2.00354 -0.00210 0.00000 -0.04366 -0.04445 1.95910 A50 1.82938 -0.00018 0.00000 0.00121 0.00106 1.83045 A51 1.80778 0.00060 0.00000 0.01922 0.02048 1.82826 A52 1.81750 0.00076 0.00000 0.01113 0.01026 1.82775 A53 1.64893 0.00114 0.00000 0.01842 0.02019 1.66913 A54 0.75528 0.00084 0.00000 0.00141 0.00131 0.75659 D1 3.12027 -0.00009 0.00000 0.00734 0.00734 3.12761 D2 -1.03036 -0.00006 0.00000 0.00841 0.00841 -1.02195 D3 0.98678 -0.00007 0.00000 0.00810 0.00810 0.99487 D4 -1.03404 0.00005 0.00000 0.01351 0.01351 -1.02053 D5 1.09852 0.00008 0.00000 0.01458 0.01458 1.11311 D6 3.11565 0.00007 0.00000 0.01427 0.01427 3.12992 D7 0.98870 0.00000 0.00000 0.01041 0.01041 0.99911 D8 3.12126 0.00003 0.00000 0.01149 0.01149 3.13274 D9 -1.14479 0.00002 0.00000 0.01117 0.01117 -1.13362 D10 -1.06335 0.00016 0.00000 0.03136 0.03137 -1.03199 D11 0.96318 0.00004 0.00000 0.03233 0.03233 0.99551 D12 3.08737 0.00014 0.00000 0.03540 0.03540 3.12276 D13 3.08141 0.00012 0.00000 0.02604 0.02604 3.10745 D14 -1.17524 0.00000 0.00000 0.02701 0.02701 -1.14823 D15 0.94894 0.00010 0.00000 0.03007 0.03007 0.97902 D16 1.06705 0.00010 0.00000 0.02933 0.02934 1.09639 D17 3.09358 -0.00002 0.00000 0.03030 0.03030 3.12389 D18 -1.06542 0.00008 0.00000 0.03337 0.03337 -1.03205 D19 3.13505 0.00002 0.00000 0.00490 0.00490 3.13996 D20 -1.05049 0.00001 0.00000 0.00451 0.00451 -1.04598 D21 1.03731 0.00002 0.00000 0.00485 0.00485 1.04215 D22 1.00432 0.00000 0.00000 0.00360 0.00360 1.00792 D23 3.10196 -0.00001 0.00000 0.00321 0.00321 3.10517 D24 -1.09342 -0.00000 0.00000 0.00354 0.00354 -1.08988 D25 -1.01614 0.00001 0.00000 0.00365 0.00365 -1.01249 D26 1.08150 -0.00000 0.00000 0.00326 0.00326 1.08476 D27 -3.11389 0.00001 0.00000 0.00360 0.00360 -3.11029 D28 3.13668 0.00018 0.00000 0.00156 0.00131 3.13799 D29 0.85828 -0.00012 0.00000 -0.01960 -0.01958 0.83870 D30 -1.15909 -0.00031 0.00000 -0.01716 -0.01692 -1.17602 D31 0.99988 0.00030 0.00000 0.00564 0.00539 1.00527 D32 -1.27851 0.00000 0.00000 -0.01552 -0.01550 -1.29402 D33 2.98730 -0.00019 0.00000 -0.01308 -0.01284 2.97445 D34 -1.03349 0.00027 0.00000 0.00546 0.00521 -1.02828 D35 2.97129 -0.00003 0.00000 -0.01570 -0.01568 2.95561 D36 0.95392 -0.00022 0.00000 -0.01326 -0.01302 0.94089 D37 0.95772 0.00012 0.00000 -0.01078 -0.01083 0.94689 D38 -2.91020 0.00049 0.00000 0.01278 0.01308 -2.89712 D39 -1.11313 0.00069 0.00000 0.00715 0.00714 -1.10598 D40 -3.04845 -0.00019 0.00000 0.00351 0.00343 -3.04502 D41 -0.63318 0.00018 0.00000 0.02707 0.02735 -0.60584 D42 1.16389 0.00039 0.00000 0.02144 0.02141 1.18530 D43 -1.03821 -0.00059 0.00000 -0.01765 -0.01715 -1.05536 D44 1.37705 -0.00022 0.00000 0.00591 0.00677 1.38382 D45 -3.10906 -0.00002 0.00000 0.00028 0.00083 -3.10823 D46 0.51051 -0.00023 0.00000 0.29909 0.29906 0.80957 D47 2.67948 -0.00045 0.00000 0.30132 0.30067 2.98015 D48 -1.54868 -0.00011 0.00000 0.29748 0.29774 -1.25095 D49 3.07051 -0.00029 0.00000 0.02839 0.02962 3.10013 D50 -1.07044 -0.00005 0.00000 0.02966 0.03063 -1.03981 D51 0.98096 -0.00006 0.00000 0.03293 0.03456 1.01552 D52 0.64729 -0.00005 0.00000 0.01134 0.01167 0.65896 D53 2.78953 0.00018 0.00000 0.01260 0.01268 2.80221 D54 -1.44226 0.00018 0.00000 0.01587 0.01661 -1.42565 D55 -1.07236 -0.00027 0.00000 0.01796 0.01823 -1.05413 D56 1.06988 -0.00004 0.00000 0.01923 0.01925 1.08912 D57 3.12128 -0.00005 0.00000 0.02250 0.02318 -3.13873 D58 1.79807 0.00119 0.00000 0.00795 0.00832 1.80640 D59 -0.42353 0.00048 0.00000 -0.00044 -0.00063 -0.42417 D60 -2.43038 0.00018 0.00000 -0.00337 -0.00308 -2.43346 D61 -0.71540 -0.00020 0.00000 -0.02122 -0.02102 -0.73642 D62 1.46587 -0.00032 0.00000 -0.03266 -0.03247 1.43340 D63 -2.75044 -0.00014 0.00000 -0.03761 -0.03869 -2.78912 D64 0.45238 -0.00095 0.00000 -0.08001 -0.07809 0.37429 D65 -1.67347 -0.00035 0.00000 -0.06710 -0.06589 -1.73936 D66 2.55137 -0.00051 0.00000 -0.06844 -0.06695 2.48442 D67 0.60715 0.00024 0.00000 0.01080 0.01113 0.61827 D68 -2.55819 -0.00090 0.00000 -0.01720 -0.01802 -2.57621 D69 2.74029 -0.00064 0.00000 -0.43930 -0.43962 2.30067 D70 2.29291 0.00043 0.00000 0.07124 0.06935 2.36226 D71 -1.88690 0.00103 0.00000 0.08559 0.08401 -1.80289 D72 0.21417 0.00065 0.00000 0.07525 0.07272 0.28689 D73 0.78155 0.00101 0.00000 -0.05184 -0.05424 0.72731 D74 -1.39436 0.00092 0.00000 -0.04481 -0.04640 -1.44077 D75 2.97949 0.00064 0.00000 -0.05673 -0.05872 2.92077 Item Value Threshold Converged? Maximum Force 0.003317 0.000015 NO RMS Force 0.000618 0.000010 NO Maximum Displacement 0.326848 0.000060 NO RMS Displacement 0.071001 0.000040 NO Predicted change in Energy=-8.409718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022251 0.123972 0.154528 2 6 0 0.069897 -0.311178 1.621966 3 6 0 1.499795 -0.284794 2.172450 4 1 0 1.532682 -0.598871 3.222393 5 1 0 2.154981 -0.956030 1.602993 6 1 0 1.927951 0.723649 2.112111 7 1 0 -0.569727 0.340654 2.234361 8 1 0 -0.342800 -1.325263 1.725178 9 6 0 -1.447594 0.082305 -0.411754 10 1 0 -1.849418 -0.940303 -0.337828 11 1 0 -2.095472 0.716518 0.209577 12 6 0 -1.505704 0.547614 -1.868858 13 6 0 -2.784949 0.559731 -2.544058 14 6 0 -3.944131 1.309662 -1.920808 15 1 0 -4.834929 1.272843 -2.551687 16 1 0 -4.196682 0.931403 -0.926514 17 1 0 -3.628078 2.358792 -1.804392 18 1 0 -2.719210 0.666906 -3.623410 19 1 0 -0.730318 0.055416 -2.468328 20 1 0 0.376854 1.141766 0.041474 21 1 0 0.626207 -0.524728 -0.454511 22 1 0 -1.230566 1.744438 -1.835561 23 8 0 -0.853520 3.161544 -1.757660 24 6 0 -0.870497 3.509793 -3.077982 25 1 0 -1.376034 4.484052 -3.284631 26 1 0 0.136459 3.600236 -3.560471 27 1 0 -1.420841 2.764317 -3.705842 28 35 0 -3.654072 -1.633824 -2.713512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533370 0.000000 3 C 2.560415 1.532429 0.000000 4 H 3.514558 2.187207 1.096406 0.000000 5 H 2.829275 2.182607 1.097319 1.771235 0.000000 6 H 2.827549 2.182539 1.097231 1.771447 1.769765 7 H 2.161570 1.099559 2.162854 2.505801 3.082863 8 H 2.161013 1.099699 2.162818 2.507335 2.527879 9 C 1.534279 2.567805 3.937000 4.749007 4.256277 10 H 2.171091 2.814313 4.236557 4.922433 4.449971 11 H 2.156939 2.782054 4.216804 4.896000 4.775498 12 C 2.544444 3.925035 5.104714 6.038796 5.264534 13 C 3.886483 5.124879 6.427885 7.296318 6.625592 14 C 4.592823 5.593818 6.995240 7.751807 7.399305 15 H 5.639625 6.632180 8.054342 8.797146 8.431375 16 H 4.387079 5.122738 6.597921 7.237456 7.092562 17 H 4.672662 5.704708 7.007061 7.787797 7.486127 18 H 4.673455 6.020776 7.231717 8.157561 7.328503 19 H 2.717615 4.183927 5.160036 6.159023 5.091526 20 H 1.099077 2.168692 2.799487 3.805785 3.162409 21 H 1.101016 2.160287 2.778785 3.787719 2.599326 22 H 2.836615 4.227441 5.257072 6.221699 5.529748 23 O 3.684333 4.932988 5.732460 6.680989 6.107331 24 C 4.757355 6.129737 6.898131 7.896272 7.142032 25 H 5.715841 7.011394 7.796924 8.754319 8.121049 26 H 5.090267 6.493170 7.058224 8.098715 7.176026 27 H 4.881591 6.329812 7.237507 8.248320 7.403460 28 Br 4.950316 5.866320 7.228752 7.950378 7.268887 6 7 8 9 10 6 H 0.000000 7 H 2.529827 0.000000 8 H 3.082866 1.756713 0.000000 9 C 4.263276 2.799878 2.787167 0.000000 10 H 4.799943 3.145571 2.583425 1.101207 0.000000 11 H 4.450575 2.562991 3.088329 1.099101 1.762172 12 C 5.260142 4.213703 4.216291 1.530700 2.162427 13 C 6.627081 5.271479 5.267226 2.561869 2.827150 14 C 7.147671 5.439762 5.762433 3.164862 3.457744 15 H 8.233418 6.478208 6.724653 4.179800 4.325791 16 H 6.840141 4.847155 5.193883 2.922915 3.059327 17 H 6.991577 5.453248 6.068211 3.446207 4.024733 18 H 7.382109 6.248216 6.182513 3.503356 3.759616 19 H 5.337917 4.714067 4.431923 2.178234 2.604395 20 H 2.620737 2.519235 3.072295 2.157889 3.071672 21 H 3.136962 3.067437 2.516123 2.161242 2.512974 22 H 5.157747 4.355637 4.784355 2.199321 3.135924 23 O 5.353040 4.896344 5.702844 3.412638 4.453413 24 C 6.521578 6.193132 6.835684 4.380581 5.316963 25 H 7.360827 6.948176 7.740407 5.256798 6.191234 26 H 6.607752 6.686078 7.240740 4.979908 5.911484 27 H 7.016218 6.471827 6.883518 4.247931 5.025078 28 Br 7.746180 6.155745 5.546324 3.621013 3.062944 11 12 13 14 15 11 H 0.000000 12 C 2.167082 0.000000 13 C 2.842968 1.446550 0.000000 14 C 2.882343 2.555258 1.514774 0.000000 15 H 3.929211 3.475046 2.170485 1.092192 0.000000 16 H 2.398324 2.876920 2.178894 1.093382 1.779081 17 H 3.016955 2.790877 2.120046 1.101870 1.787239 18 H 3.883722 2.136651 1.086650 2.193723 2.447860 19 H 3.077641 1.096743 2.116973 3.493065 4.282161 20 H 2.514257 2.747074 4.125620 4.748648 5.822744 21 H 3.064186 2.774048 4.144664 5.138385 6.119919 22 H 2.446890 1.228495 2.078848 2.749497 3.704952 23 O 3.374999 2.696357 3.334408 3.606656 4.477643 24 C 4.484528 3.261898 3.557116 3.953082 4.582320 25 H 5.188583 4.185305 4.234831 4.304869 4.776298 26 H 5.245056 3.857040 4.337326 4.958472 5.581138 27 H 4.469800 2.880188 2.840903 3.416044 3.900328 28 Br 4.061747 3.176098 2.365539 3.062127 3.141548 16 17 18 19 20 16 H 0.000000 17 H 1.769582 0.000000 18 H 3.086443 2.645250 0.000000 19 H 3.893613 3.760766 2.379879 0.000000 20 H 4.679581 4.574697 4.821046 2.950440 0.000000 21 H 5.059976 5.313737 4.759593 2.496435 1.756525 22 H 3.207060 2.475170 2.563892 1.871747 2.543673 23 O 4.103787 2.888731 3.631122 3.188771 2.971566 24 C 4.726565 3.248244 3.434712 3.510563 4.110285 25 H 5.112543 3.432134 4.060727 4.549299 5.030553 26 H 5.730315 4.335520 4.094293 3.809177 4.367593 27 H 4.334689 2.941404 2.468135 3.057189 4.461699 28 Br 3.173039 4.094894 2.644852 3.385555 5.616246 21 22 23 24 25 21 H 0.000000 22 H 3.240990 0.000000 23 O 4.180477 1.468476 0.000000 24 C 5.039849 2.188547 1.365583 0.000000 25 H 6.091504 3.102652 2.086549 1.116894 0.000000 26 H 5.186730 2.878899 2.103007 1.120239 1.773373 27 H 5.057606 2.138764 2.067621 1.119296 1.771134 28 Br 4.965277 4.249334 5.634918 5.859858 6.553171 26 27 28 26 H 0.000000 27 H 1.773437 0.000000 28 Br 6.517734 5.031470 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 -2.380188 -0.590299 0.271725 2 6 0 -3.280088 -1.597932 -0.453587 3 6 0 -4.678332 -1.713852 0.162703 4 1 0 -5.297523 -2.439422 -0.377905 5 1 0 -4.623153 -2.037335 1.209806 6 1 0 -5.200326 -0.748952 0.142563 7 1 0 -3.369296 -1.309128 -1.510784 8 1 0 -2.795413 -2.585050 -0.448370 9 6 0 -0.971344 -0.481221 -0.325999 10 1 0 -0.473684 -1.462958 -0.291610 11 1 0 -1.055921 -0.212657 -1.388422 12 6 0 -0.110261 0.551517 0.405459 13 6 0 1.248947 0.764745 -0.041302 14 6 0 1.505966 1.103876 -1.495081 15 1 0 2.566664 1.279376 -1.687444 16 1 0 1.145708 0.325264 -2.172916 17 1 0 0.942041 2.023559 -1.719334 18 1 0 1.866549 1.322126 0.657770 19 1 0 -0.167485 0.410372 1.491576 20 1 0 -2.849599 0.403448 0.262221 21 1 0 -2.300326 -0.877117 1.331722 22 1 0 -0.627737 1.637181 0.154959 23 8 0 -1.302367 2.909736 -0.131225 24 6 0 -0.529874 3.781515 0.581567 25 1 0 -0.271278 4.716688 0.028366 26 1 0 -0.974541 4.132644 1.547960 27 1 0 0.456953 3.337276 0.867303 28 35 0 2.531953 -1.202951 0.237698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7648406 0.4064579 0.2854158 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 784.2992201995 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.000989 0.001404 0.004803 Ang= 0.58 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= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1830 188. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1745 534. Error on total polarization charges = 0.01227 SCF Done: E(RB3LYP) = -2962.69781735 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018242 -0.000125992 -0.000215788 2 6 0.000067990 0.000075543 -0.000001132 3 6 -0.000005060 -0.000002176 0.000016927 4 1 -0.000002091 0.000012481 0.000004121 5 1 0.000000163 0.000016216 0.000009581 6 1 0.000002061 0.000012579 0.000002373 7 1 0.000007254 0.000032193 0.000006733 8 1 -0.000014831 0.000023027 -0.000005160 9 6 0.000116369 0.000380453 -0.000110299 10 1 -0.000069592 0.000039413 -0.000105741 11 1 -0.000082566 -0.000112970 0.000185950 12 6 -0.002684695 0.000332331 0.001157438 13 6 -0.001546990 0.000682113 0.001429298 14 6 0.002990104 -0.000636044 -0.001131030 15 1 -0.000298661 -0.000042615 0.000349701 16 1 -0.000009482 -0.000590568 -0.000461676 17 1 0.000139013 -0.001273676 -0.000643667 18 1 -0.000815918 -0.000088653 -0.000098480 19 1 -0.000390339 -0.000015431 -0.000616083 20 1 -0.000164120 0.000219571 0.000198718 21 1 -0.000009800 -0.000116211 0.000095612 22 1 0.003565354 0.000724778 0.000855955 23 8 0.000345896 -0.000307897 0.003808113 24 6 -0.000689362 -0.000048866 -0.000665944 25 1 -0.000416277 -0.000112940 -0.000226270 26 1 0.000322983 0.000135132 0.000034196 27 1 -0.000299995 0.000444160 -0.003808249 28 35 -0.000075648 0.000344048 -0.000065197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808249 RMS 0.000935873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003859426 RMS 0.000662442 Search for a saddle point. Step number 48 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 -0.00121 0.00181 0.00189 0.00228 Eigenvalues --- 0.00271 0.00341 0.00450 0.00699 0.01025 Eigenvalues --- 0.01373 0.01667 0.02280 0.02575 0.02863 Eigenvalues --- 0.03242 0.03518 0.03610 0.03887 0.03967 Eigenvalues --- 0.03995 0.04019 0.04082 0.04381 0.04712 Eigenvalues --- 0.04720 0.04888 0.05814 0.05981 0.06565 Eigenvalues --- 0.06683 0.06999 0.07115 0.07315 0.07491 Eigenvalues --- 0.07636 0.08182 0.08532 0.09920 0.10913 Eigenvalues --- 0.11365 0.11772 0.12485 0.12775 0.13430 Eigenvalues --- 0.13523 0.13700 0.13810 0.15200 0.16121 Eigenvalues --- 0.16605 0.19601 0.20144 0.22484 0.22841 Eigenvalues --- 0.26768 0.27323 0.27556 0.27772 0.28400 Eigenvalues --- 0.29394 0.30929 0.31146 0.32099 0.32233 Eigenvalues --- 0.32405 0.32860 0.33234 0.33311 0.33326 Eigenvalues --- 0.33462 0.33516 0.33702 0.33752 0.34475 Eigenvalues --- 0.35180 0.38279 0.40435 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71654 -0.46171 -0.39686 0.11863 0.10386 A35 D61 D63 R26 D52 1 0.08905 0.08130 0.07215 -0.06379 0.06071 RFO step: Lambda0=2.112525116D-05 Lambda=-1.64393245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417593 RMS(Int)= 0.05699934 Iteration 2 RMS(Cart)= 0.00276485 RMS(Int)= 0.05380406 Iteration 3 RMS(Cart)= 0.00252638 RMS(Int)= 0.05071373 Iteration 4 RMS(Cart)= 0.00231684 RMS(Int)= 0.04770849 Iteration 5 RMS(Cart)= 0.00213131 RMS(Int)= 0.04477062 Iteration 6 RMS(Cart)= 0.00196597 RMS(Int)= 0.04188336 Iteration 7 RMS(Cart)= 0.00181779 RMS(Int)= 0.03902959 Iteration 8 RMS(Cart)= 0.00168432 RMS(Int)= 0.03618987 Iteration 9 RMS(Cart)= 0.00158060 RMS(Int)= 0.03341313 Iteration 10 RMS(Cart)= 0.00145481 RMS(Int)= 0.03081070 Iteration 11 RMS(Cart)= 0.00124652 RMS(Int)= 0.02857783 Iteration 12 RMS(Cart)= 0.00108182 RMS(Int)= 0.02660750 Iteration 13 RMS(Cart)= 0.00094789 RMS(Int)= 0.02480568 Iteration 14 RMS(Cart)= 0.00083500 RMS(Int)= 0.02304196 Iteration 15 RMS(Cart)= 0.00073446 RMS(Int)= 0.02082931 Iteration 16 RMS(Cart)= 0.00062558 RMS(Int)= 0.48009338 Iteration 17 RMS(Cart)= 0.00041934 RMS(Int)= 0.47637402 New curvilinear step failed, DQL= 6.28D+00 SP=-4.88D-01. ITry= 1 IFail=1 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00375015 RMS(Int)= 0.05102463 Iteration 2 RMS(Cart)= 0.00256179 RMS(Int)= 0.04784016 Iteration 3 RMS(Cart)= 0.00233020 RMS(Int)= 0.04476969 Iteration 4 RMS(Cart)= 0.00212782 RMS(Int)= 0.04179484 Iteration 5 RMS(Cart)= 0.00194962 RMS(Int)= 0.03890021 Iteration 6 RMS(Cart)= 0.00179163 RMS(Int)= 0.03607256 Iteration 7 RMS(Cart)= 0.00167276 RMS(Int)= 0.03336992 Iteration 8 RMS(Cart)= 0.00151244 RMS(Int)= 0.03092182 Iteration 9 RMS(Cart)= 0.00129409 RMS(Int)= 0.02885877 Iteration 10 RMS(Cart)= 0.00112468 RMS(Int)= 0.02708646 Iteration 11 RMS(Cart)= 0.00099003 RMS(Int)= 0.02554073 Iteration 12 RMS(Cart)= 0.00088037 RMS(Int)= 0.02417591 Iteration 13 RMS(Cart)= 0.00078938 RMS(Int)= 0.02295828 Iteration 14 RMS(Cart)= 0.00071277 RMS(Int)= 0.02186213 Iteration 15 RMS(Cart)= 0.00064743 RMS(Int)= 0.02086729 Iteration 16 RMS(Cart)= 0.00059109 RMS(Int)= 0.01995746 Iteration 17 RMS(Cart)= 0.00054202 RMS(Int)= 0.01911902 Iteration 18 RMS(Cart)= 0.00049889 RMS(Int)= 0.01833995 Iteration 19 RMS(Cart)= 0.00046064 RMS(Int)= 0.01760881 Iteration 20 RMS(Cart)= 0.00042638 RMS(Int)= 0.01691297 Iteration 21 RMS(Cart)= 0.00039538 RMS(Int)= 0.01623474 Iteration 22 RMS(Cart)= 0.00036671 RMS(Int)= 0.01553730 Iteration 23 RMS(Cart)= 0.00033917 RMS(Int)= 0.01466775 Iteration 24 RMS(Cart)= 0.00030845 RMS(Int)= 0.48547714 Iteration 25 RMS(Cart)= 0.00030333 RMS(Int)= 0.01500971 Iteration 26 RMS(Cart)= 0.00030784 RMS(Int)= 0.48652945 Iteration 27 RMS(Cart)= 0.00058450 RMS(Int)= 0.47792320 Iteration 28 RMS(Cart)= 0.00026877 RMS(Int)= 0.02074356 Iteration 29 RMS(Cart)= 0.00041694 RMS(Int)= 0.48003464 Iteration 30 RMS(Cart)= 0.00051378 RMS(Int)= 0.47605417 Iteration 31 RMS(Cart)= 0.00047990 RMS(Int)= 0.45928144 Iteration 32 RMS(Cart)= 0.00033356 RMS(Int)= 0.45676821 Iteration 33 RMS(Cart)= 0.00042271 RMS(Int)= 0.45083760 Iteration 34 RMS(Cart)= 0.00007594 RMS(Int)= 0.44443392 Iteration 35 RMS(Cart)= 0.00009383 RMS(Int)= 0.41319317 Iteration 36 RMS(Cart)= 0.00002301 RMS(Int)= 0.40812761 New curvilinear step failed, DQL= 1.27D-01 SP=-9.89D-01. ITry= 2 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00332464 RMS(Int)= 0.04504748 Iteration 2 RMS(Cart)= 0.00243573 RMS(Int)= 0.04174136 Iteration 3 RMS(Cart)= 0.00219323 RMS(Int)= 0.03857175 Iteration 4 RMS(Cart)= 0.00198379 RMS(Int)= 0.03551939 Iteration 5 RMS(Cart)= 0.00184422 RMS(Int)= 0.03264901 Iteration 6 RMS(Cart)= 0.00157961 RMS(Int)= 0.03020521 Iteration 7 RMS(Cart)= 0.00133081 RMS(Int)= 0.02818003 Iteration 8 RMS(Cart)= 0.00114440 RMS(Int)= 0.02646122 Iteration 9 RMS(Cart)= 0.00099992 RMS(Int)= 0.02497615 Iteration 10 RMS(Cart)= 0.00088398 RMS(Int)= 0.02367490 Iteration 11 RMS(Cart)= 0.00078967 RMS(Int)= 0.02252171 Iteration 12 RMS(Cart)= 0.00071120 RMS(Int)= 0.02149015 Iteration 13 RMS(Cart)= 0.00064503 RMS(Int)= 0.02056012 Iteration 14 RMS(Cart)= 0.00058854 RMS(Int)= 0.01971597 Iteration 15 RMS(Cart)= 0.00053980 RMS(Int)= 0.01894532 Iteration 16 RMS(Cart)= 0.00049738 RMS(Int)= 0.01823818 Iteration 17 RMS(Cart)= 0.00046015 RMS(Int)= 0.01758639 Iteration 18 RMS(Cart)= 0.00042725 RMS(Int)= 0.01698321 Iteration 19 RMS(Cart)= 0.00039800 RMS(Int)= 0.01642299 Iteration 20 RMS(Cart)= 0.00037184 RMS(Int)= 0.01590098 Iteration 21 RMS(Cart)= 0.00034833 RMS(Int)= 0.01541311 Iteration 22 RMS(Cart)= 0.00032711 RMS(Int)= 0.01495590 Iteration 23 RMS(Cart)= 0.00030787 RMS(Int)= 0.01452636 Iteration 24 RMS(Cart)= 0.00029037 RMS(Int)= 0.01412185 Iteration 25 RMS(Cart)= 0.00027438 RMS(Int)= 0.01374010 Iteration 26 RMS(Cart)= 0.00025973 RMS(Int)= 0.01337907 Iteration 27 RMS(Cart)= 0.00024628 RMS(Int)= 0.01303699 Iteration 28 RMS(Cart)= 0.00023387 RMS(Int)= 0.01271226 Iteration 29 RMS(Cart)= 0.00022241 RMS(Int)= 0.01240345 Iteration 30 RMS(Cart)= 0.00021180 RMS(Int)= 0.01210929 Iteration 31 RMS(Cart)= 0.00020194 RMS(Int)= 0.01182860 Iteration 32 RMS(Cart)= 0.00019277 RMS(Int)= 0.01156033 Iteration 33 RMS(Cart)= 0.00018422 RMS(Int)= 0.01130348 Iteration 34 RMS(Cart)= 0.00017623 RMS(Int)= 0.01105715 Iteration 35 RMS(Cart)= 0.00016874 RMS(Int)= 0.01082046 Iteration 36 RMS(Cart)= 0.00016172 RMS(Int)= 0.01059258 Iteration 37 RMS(Cart)= 0.00015511 RMS(Int)= 0.01037264 Iteration 38 RMS(Cart)= 0.00014888 RMS(Int)= 0.01015979 Iteration 39 RMS(Cart)= 0.00014299 RMS(Int)= 0.00995302 Iteration 40 RMS(Cart)= 0.00013741 RMS(Int)= 0.00975114 Iteration 41 RMS(Cart)= 0.00013209 RMS(Int)= 0.00955250 Iteration 42 RMS(Cart)= 0.00012701 RMS(Int)= 0.00935449 Iteration 43 RMS(Cart)= 0.00012210 RMS(Int)= 0.00915189 Iteration 44 RMS(Cart)= 0.00011726 RMS(Int)= 0.00893041 Iteration 45 RMS(Cart)= 0.00011225 RMS(Int)= 0.00860681 Iteration 46 RMS(Cart)= 0.00010574 RMS(Int)= 0.49228028 Iteration 47 RMS(Cart)= 0.00037016 RMS(Int)= 0.00783487 Iteration 48 RMS(Cart)= 0.00009039 RMS(Int)= 0.49215758 Iteration 49 RMS(Cart)= 0.00000685 RMS(Int)= 0.00693127 Iteration 50 RMS(Cart)= 0.00007528 RMS(Int)= 0.49422098 Iteration 51 RMS(Cart)= 0.00033992 RMS(Int)= 0.00495355 Iteration 52 RMS(Cart)= 0.00004121 RMS(Int)= 0.00487172 Iteration 53 RMS(Cart)= 0.00003973 RMS(Int)= 0.49673165 Iteration 54 RMS(Cart)= 0.00015532 RMS(Int)= 0.00424671 Iteration 55 RMS(Cart)= 0.00002790 RMS(Int)= 0.00413703 Iteration 56 RMS(Cart)= 0.00002515 RMS(Int)= 0.49782018 Iteration 57 RMS(Cart)= 0.00015055 RMS(Int)= 0.00373633 Iteration 58 RMS(Cart)= 0.00001652 RMS(Int)= 0.00372479 Iteration 59 RMS(Cart)= 0.00001636 RMS(Int)= 0.49840149 Iteration 60 RMS(Cart)= 0.00000433 RMS(Int)= 0.00371377 Iteration 61 RMS(Cart)= 0.00001627 RMS(Int)= 0.49853027 New curvilinear step failed, DQL= 6.25D+00 SP=-9.93D-01. ITry= 3 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00291476 RMS(Int)= 0.03904466 Iteration 2 RMS(Cart)= 0.00255669 RMS(Int)= 0.03515762 Iteration 3 RMS(Cart)= 0.00236766 RMS(Int)= 0.03148720 Iteration 4 RMS(Cart)= 0.00186237 RMS(Int)= 0.02865072 Iteration 5 RMS(Cart)= 0.00149328 RMS(Int)= 0.02642599 Iteration 6 RMS(Cart)= 0.00123363 RMS(Int)= 0.02461805 Iteration 7 RMS(Cart)= 0.00104373 RMS(Int)= 0.02310816 Iteration 8 RMS(Cart)= 0.00089926 RMS(Int)= 0.02182084 Iteration 9 RMS(Cart)= 0.00078625 RMS(Int)= 0.02070498 Iteration 10 RMS(Cart)= 0.00069581 RMS(Int)= 0.01972464 Iteration 11 RMS(Cart)= 0.00062202 RMS(Int)= 0.01885373 Iteration 12 RMS(Cart)= 0.00056080 RMS(Int)= 0.01807277 Iteration 13 RMS(Cart)= 0.00050930 RMS(Int)= 0.01736691 Iteration 14 RMS(Cart)= 0.00046544 RMS(Int)= 0.01672457 Iteration 15 RMS(Cart)= 0.00042768 RMS(Int)= 0.01613656 Iteration 16 RMS(Cart)= 0.00039487 RMS(Int)= 0.01559552 Iteration 17 RMS(Cart)= 0.00036613 RMS(Int)= 0.01509542 Iteration 18 RMS(Cart)= 0.00034076 RMS(Int)= 0.01463129 Iteration 19 RMS(Cart)= 0.00031822 RMS(Int)= 0.01419899 Iteration 20 RMS(Cart)= 0.00029808 RMS(Int)= 0.01379503 Iteration 21 RMS(Cart)= 0.00027998 RMS(Int)= 0.01341645 Iteration 22 RMS(Cart)= 0.00026365 RMS(Int)= 0.01306069 Iteration 23 RMS(Cart)= 0.00024883 RMS(Int)= 0.01272557 Iteration 24 RMS(Cart)= 0.00023535 RMS(Int)= 0.01240920 Iteration 25 RMS(Cart)= 0.00022303 RMS(Int)= 0.01210990 Iteration 26 RMS(Cart)= 0.00021173 RMS(Int)= 0.01182621 Iteration 27 RMS(Cart)= 0.00020134 RMS(Int)= 0.01155686 Iteration 28 RMS(Cart)= 0.00019176 RMS(Int)= 0.01130070 Iteration 29 RMS(Cart)= 0.00018290 RMS(Int)= 0.01105671 Iteration 30 RMS(Cart)= 0.00017468 RMS(Int)= 0.01082399 Iteration 31 RMS(Cart)= 0.00016704 RMS(Int)= 0.01060171 Iteration 32 RMS(Cart)= 0.00015993 RMS(Int)= 0.01038914 Iteration 33 RMS(Cart)= 0.00015330 RMS(Int)= 0.01018563 Iteration 34 RMS(Cart)= 0.00014709 RMS(Int)= 0.00999056 Iteration 35 RMS(Cart)= 0.00014128 RMS(Int)= 0.00980339 Iteration 36 RMS(Cart)= 0.00013583 RMS(Int)= 0.00962363 Iteration 37 RMS(Cart)= 0.00013070 RMS(Int)= 0.00945081 Iteration 38 RMS(Cart)= 0.00012588 RMS(Int)= 0.00928452 Iteration 39 RMS(Cart)= 0.00012133 RMS(Int)= 0.00912437 Iteration 40 RMS(Cart)= 0.00011704 RMS(Int)= 0.00897003 Iteration 41 RMS(Cart)= 0.00011299 RMS(Int)= 0.00882115 Iteration 42 RMS(Cart)= 0.00010915 RMS(Int)= 0.00867744 Iteration 43 RMS(Cart)= 0.00010551 RMS(Int)= 0.00853863 Iteration 44 RMS(Cart)= 0.00010206 RMS(Int)= 0.00840445 Iteration 45 RMS(Cart)= 0.00009879 RMS(Int)= 0.00827467 Iteration 46 RMS(Cart)= 0.00009568 RMS(Int)= 0.00814906 Iteration 47 RMS(Cart)= 0.00009272 RMS(Int)= 0.00802742 Iteration 48 RMS(Cart)= 0.00008990 RMS(Int)= 0.00790956 Iteration 49 RMS(Cart)= 0.00008721 RMS(Int)= 0.00779529 Iteration 50 RMS(Cart)= 0.00008465 RMS(Int)= 0.00768445 Iteration 51 RMS(Cart)= 0.00008220 RMS(Int)= 0.00757688 Iteration 52 RMS(Cart)= 0.00007986 RMS(Int)= 0.00747243 Iteration 53 RMS(Cart)= 0.00007763 RMS(Int)= 0.00737096 Iteration 54 RMS(Cart)= 0.00007548 RMS(Int)= 0.00727235 Iteration 55 RMS(Cart)= 0.00007343 RMS(Int)= 0.00717646 Iteration 56 RMS(Cart)= 0.00007147 RMS(Int)= 0.00708319 Iteration 57 RMS(Cart)= 0.00006959 RMS(Int)= 0.00699243 Iteration 58 RMS(Cart)= 0.00006778 RMS(Int)= 0.00690406 Iteration 59 RMS(Cart)= 0.00006604 RMS(Int)= 0.00681801 Iteration 60 RMS(Cart)= 0.00006437 RMS(Int)= 0.00673416 Iteration 61 RMS(Cart)= 0.00006277 RMS(Int)= 0.00665244 Iteration 62 RMS(Cart)= 0.00006123 RMS(Int)= 0.00657277 Iteration 63 RMS(Cart)= 0.00005974 RMS(Int)= 0.00649506 Iteration 64 RMS(Cart)= 0.00005831 RMS(Int)= 0.00641925 Iteration 65 RMS(Cart)= 0.00005693 RMS(Int)= 0.00634526 Iteration 66 RMS(Cart)= 0.00005561 RMS(Int)= 0.00627302 Iteration 67 RMS(Cart)= 0.00005432 RMS(Int)= 0.00620248 Iteration 68 RMS(Cart)= 0.00005309 RMS(Int)= 0.00613356 Iteration 69 RMS(Cart)= 0.00005190 RMS(Int)= 0.00606623 Iteration 70 RMS(Cart)= 0.00005074 RMS(Int)= 0.00600041 Iteration 71 RMS(Cart)= 0.00004963 RMS(Int)= 0.00593606 Iteration 72 RMS(Cart)= 0.00004855 RMS(Int)= 0.00587313 Iteration 73 RMS(Cart)= 0.00004751 RMS(Int)= 0.00581157 Iteration 74 RMS(Cart)= 0.00004651 RMS(Int)= 0.00575134 Iteration 75 RMS(Cart)= 0.00004553 RMS(Int)= 0.00569238 Iteration 76 RMS(Cart)= 0.00004459 RMS(Int)= 0.00563467 Iteration 77 RMS(Cart)= 0.00004367 RMS(Int)= 0.00557816 Iteration 78 RMS(Cart)= 0.00004279 RMS(Int)= 0.00552281 Iteration 79 RMS(Cart)= 0.00004193 RMS(Int)= 0.00546859 Iteration 80 RMS(Cart)= 0.00004110 RMS(Int)= 0.00541546 Iteration 81 RMS(Cart)= 0.00004029 RMS(Int)= 0.00536339 Iteration 82 RMS(Cart)= 0.00003951 RMS(Int)= 0.00531235 Iteration 83 RMS(Cart)= 0.00003875 RMS(Int)= 0.00526230 Iteration 84 RMS(Cart)= 0.00003801 RMS(Int)= 0.00521322 Iteration 85 RMS(Cart)= 0.00003729 RMS(Int)= 0.00516508 Iteration 86 RMS(Cart)= 0.00003660 RMS(Int)= 0.00511785 Iteration 87 RMS(Cart)= 0.00003592 RMS(Int)= 0.00507150 Iteration 88 RMS(Cart)= 0.00003526 RMS(Int)= 0.00502602 Iteration 89 RMS(Cart)= 0.00003462 RMS(Int)= 0.00498137 Iteration 90 RMS(Cart)= 0.00003400 RMS(Int)= 0.00493753 Iteration 91 RMS(Cart)= 0.00003340 RMS(Int)= 0.00489448 Iteration 92 RMS(Cart)= 0.00003281 RMS(Int)= 0.00485220 Iteration 93 RMS(Cart)= 0.00003224 RMS(Int)= 0.00481067 Iteration 94 RMS(Cart)= 0.00003168 RMS(Int)= 0.00476986 Iteration 95 RMS(Cart)= 0.00003114 RMS(Int)= 0.00472977 Iteration 96 RMS(Cart)= 0.00003061 RMS(Int)= 0.00469036 Iteration 97 RMS(Cart)= 0.00003009 RMS(Int)= 0.00465163 Iteration 98 RMS(Cart)= 0.00002959 RMS(Int)= 0.00461354 Iteration 99 RMS(Cart)= 0.00002910 RMS(Int)= 0.00457610 Iteration100 RMS(Cart)= 0.00002862 RMS(Int)= 0.00453928 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00390648 RMS(Int)= 0.03064414 Iteration 2 RMS(Cart)= 0.00333966 RMS(Int)= 0.02533765 Iteration 3 RMS(Cart)= 0.00270182 RMS(Int)= 0.02122227 Iteration 4 RMS(Cart)= 0.00231319 RMS(Int)= 0.01780478 Iteration 5 RMS(Cart)= 0.00206793 RMS(Int)= 0.01482130 Iteration 6 RMS(Cart)= 0.00191045 RMS(Int)= 0.01211940 Iteration 7 RMS(Cart)= 0.00180590 RMS(Int)= 0.00961248 Iteration 8 RMS(Cart)= 0.00172899 RMS(Int)= 0.00726087 Iteration 9 RMS(Cart)= 0.00165815 RMS(Int)= 0.00506740 Iteration 10 RMS(Cart)= 0.00157134 RMS(Int)= 0.00308668 Iteration 11 RMS(Cart)= 0.00143597 RMS(Int)= 0.00146541 Iteration 12 RMS(Cart)= 0.00119345 RMS(Int)= 0.00054585 Iteration 13 RMS(Cart)= 0.00057863 RMS(Int)= 0.00041224 Iteration 14 RMS(Cart)= 0.00000080 RMS(Int)= 0.00041215 ITry= 5 IFail=0 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 -0.00002 0.00000 0.00016 0.00010 2.89775 R2 2.89937 -0.00007 0.00000 -0.00062 -0.00037 2.89899 R3 2.07696 0.00012 0.00000 0.00054 0.00032 2.07728 R4 2.08062 0.00001 0.00000 -0.00018 -0.00011 2.08051 R5 2.89587 0.00000 0.00000 -0.00002 -0.00001 2.89586 R6 2.07787 0.00001 0.00000 0.00006 0.00003 2.07790 R7 2.07813 -0.00001 0.00000 -0.00003 -0.00002 2.07811 R8 2.07191 -0.00000 0.00000 -0.00001 -0.00001 2.07190 R9 2.07363 -0.00000 0.00000 0.00001 0.00001 2.07364 R10 2.07347 -0.00000 0.00000 0.00002 0.00001 2.07348 R11 2.08098 -0.00002 0.00000 0.00008 0.00005 2.08103 R12 2.07700 0.00009 0.00000 0.00057 0.00034 2.07734 R13 2.89260 -0.00008 0.00000 0.00137 0.00082 2.89343 R14 2.73358 0.00041 0.00000 0.01432 0.00846 2.74204 R15 2.07254 0.00006 0.00000 0.00136 0.00082 2.07336 R16 2.32152 0.00121 0.00000 -0.00298 -0.00158 2.31994 R17 2.86251 -0.00343 0.00000 -0.02443 -0.01425 2.84826 R18 2.05347 0.00004 0.00000 0.00087 0.00052 2.05399 R19 4.47022 0.00023 0.00000 -0.03892 -0.02323 4.44699 R20 2.06394 0.00004 0.00000 0.00043 0.00026 2.06420 R21 2.06619 -0.00007 0.00000 0.00093 0.00060 2.06679 R22 2.08223 -0.00106 0.00000 -0.00797 -0.00497 2.07727 R23 5.99618 -0.00080 0.00000 -0.00075 -0.00068 5.99549 R24 5.55845 0.00040 0.00000 0.19347 0.11571 5.67415 R25 2.77502 -0.00034 0.00000 -0.00706 -0.00402 2.77099 R26 2.58058 0.00386 0.00000 0.01074 0.00692 2.58750 R27 2.11062 0.00013 0.00000 0.00208 0.00125 2.11187 R28 2.11695 0.00029 0.00000 0.00063 0.00038 2.11732 R29 2.11516 0.00171 0.00000 0.01300 0.00789 2.12305 A1 1.98377 0.00011 0.00000 0.00072 0.00043 1.98421 A2 1.91709 -0.00011 0.00000 -0.00270 -0.00162 1.91547 A3 1.90369 -0.00008 0.00000 -0.00067 -0.00040 1.90329 A4 1.90131 -0.00006 0.00000 -0.00146 -0.00088 1.90043 A5 1.90390 0.00001 0.00000 0.00148 0.00089 1.90479 A6 1.84922 0.00014 0.00000 0.00281 0.00168 1.85091 A7 1.97683 0.00003 0.00000 0.00023 0.00014 1.97697 A8 1.90690 -0.00001 0.00000 0.00004 0.00002 1.90692 A9 1.90600 -0.00001 0.00000 -0.00034 -0.00021 1.90579 A10 1.90976 -0.00000 0.00000 0.00019 0.00011 1.90988 A11 1.90957 -0.00001 0.00000 -0.00019 -0.00011 1.90946 A12 1.85051 0.00001 0.00000 0.00006 0.00004 1.85055 A13 1.94664 -0.00000 0.00000 0.00002 0.00001 1.94665 A14 1.93926 -0.00001 0.00000 -0.00022 -0.00013 1.93912 A15 1.93925 0.00001 0.00000 0.00030 0.00018 1.93943 A16 1.87950 0.00000 0.00000 -0.00006 -0.00003 1.87946 A17 1.87993 -0.00000 0.00000 0.00007 0.00004 1.87998 A18 1.87620 -0.00000 0.00000 -0.00012 -0.00007 1.87613 A19 1.91710 0.00011 0.00000 0.00127 0.00076 1.91787 A20 1.90000 -0.00015 0.00000 -0.00289 -0.00173 1.89827 A21 1.95881 0.00012 0.00000 0.00011 0.00006 1.95888 A22 1.85751 -0.00003 0.00000 -0.00197 -0.00118 1.85633 A23 1.90958 -0.00018 0.00000 0.00162 0.00097 1.91055 A24 1.91808 0.00012 0.00000 0.00174 0.00105 1.91912 A25 2.07196 -0.00035 0.00000 -0.00876 -0.00550 2.06645 A26 1.93590 0.00081 0.00000 0.00491 0.00287 1.93877 A27 1.83573 -0.00099 0.00000 -0.01053 -0.00562 1.83011 A28 1.95395 -0.00080 0.00000 -0.02031 -0.01208 1.94187 A29 1.77476 0.00168 0.00000 0.04539 0.02707 1.80183 A30 1.86888 -0.00030 0.00000 -0.00609 -0.00408 1.86480 A31 2.08156 -0.00041 0.00000 -0.01229 -0.00739 2.07416 A32 1.99430 0.00094 0.00000 0.00895 0.00509 1.99939 A33 1.92899 -0.00015 0.00000 0.00098 0.00070 1.92970 A34 1.98903 -0.00052 0.00000 -0.00823 -0.00464 1.98440 A35 1.77971 0.00056 0.00000 0.01837 0.01093 1.79064 A36 1.61334 -0.00047 0.00000 -0.00242 -0.00149 1.61186 A37 1.94958 0.00068 0.00000 0.01914 0.01127 1.96085 A38 1.96021 -0.00018 0.00000 -0.00622 -0.00372 1.95649 A39 1.87062 -0.00037 0.00000 -0.01758 -0.00952 1.86110 A40 1.90205 -0.00036 0.00000 -0.00689 -0.00405 1.89800 A41 1.90400 -0.00017 0.00000 0.00201 0.00131 1.90531 A42 1.87504 0.00040 0.00000 0.00937 0.00459 1.87963 A43 1.29537 -0.00003 0.00000 -0.00470 -0.00272 1.29264 A44 1.85273 0.00130 0.00000 0.03969 0.02619 1.87892 A45 3.09877 0.00234 0.00000 0.06687 0.03968 3.13845 A46 1.76360 0.00035 0.00000 0.07507 0.04388 1.80749 A47 1.98993 -0.00052 0.00000 -0.00103 -0.00004 1.98988 A48 2.01069 -0.00055 0.00000 -0.01735 -0.01062 2.00007 A49 1.95910 0.00236 0.00000 0.05041 0.02947 1.98857 A50 1.83045 0.00015 0.00000 -0.00164 -0.00106 1.82938 A51 1.82826 -0.00094 0.00000 -0.02441 -0.01467 1.81359 A52 1.82775 -0.00068 0.00000 -0.01018 -0.00567 1.82209 A53 1.66913 -0.00179 0.00000 -0.10641 -0.06584 1.60328 A54 0.75659 -0.00063 0.00000 -0.00619 -0.00362 0.75297 D1 3.12761 0.00001 0.00000 -0.00374 -0.00224 3.12537 D2 -1.02195 0.00002 0.00000 -0.00331 -0.00198 -1.02393 D3 0.99487 0.00002 0.00000 -0.00340 -0.00204 0.99283 D4 -1.02053 -0.00007 0.00000 -0.00714 -0.00428 -1.02481 D5 1.11311 -0.00006 0.00000 -0.00671 -0.00402 1.10908 D6 3.12992 -0.00007 0.00000 -0.00680 -0.00408 3.12584 D7 0.99911 -0.00002 0.00000 -0.00565 -0.00339 0.99572 D8 3.13274 -0.00001 0.00000 -0.00522 -0.00313 3.12961 D9 -1.13362 -0.00001 0.00000 -0.00531 -0.00319 -1.13681 D10 -1.03199 -0.00004 0.00000 0.01111 0.00667 -1.02532 D11 0.99551 -0.00010 0.00000 0.00781 0.00468 1.00020 D12 3.12276 0.00003 0.00000 0.00808 0.00485 3.12761 D13 3.10745 0.00008 0.00000 0.01518 0.00911 3.11656 D14 -1.14823 0.00002 0.00000 0.01188 0.00713 -1.14111 D15 0.97902 0.00015 0.00000 0.01214 0.00729 0.98631 D16 1.09639 -0.00005 0.00000 0.01183 0.00710 1.10349 D17 3.12389 -0.00011 0.00000 0.00853 0.00512 3.12900 D18 -1.03205 0.00002 0.00000 0.00880 0.00528 -1.02677 D19 3.13996 0.00000 0.00000 0.00088 0.00053 3.14048 D20 -1.04598 -0.00000 0.00000 0.00067 0.00040 -1.04558 D21 1.04215 -0.00000 0.00000 0.00057 0.00034 1.04249 D22 1.00792 0.00000 0.00000 0.00053 0.00032 1.00824 D23 3.10517 -0.00000 0.00000 0.00032 0.00019 3.10536 D24 -1.08988 -0.00000 0.00000 0.00022 0.00013 -1.08975 D25 -1.01249 -0.00000 0.00000 0.00046 0.00027 -1.01222 D26 1.08476 -0.00001 0.00000 0.00025 0.00015 1.08491 D27 -3.11029 -0.00001 0.00000 0.00015 0.00009 -3.11020 D28 3.13799 -0.00055 0.00000 -0.00930 -0.00563 3.13236 D29 0.83870 0.00015 0.00000 0.02501 0.01495 0.85365 D30 -1.17602 0.00066 0.00000 0.03561 0.02146 -1.15455 D31 1.00527 -0.00065 0.00000 -0.01214 -0.00733 0.99795 D32 -1.29402 0.00005 0.00000 0.02218 0.01325 -1.28076 D33 2.97445 0.00056 0.00000 0.03277 0.01976 2.99422 D34 -1.02828 -0.00058 0.00000 -0.01169 -0.00706 -1.03534 D35 2.95561 0.00013 0.00000 0.02262 0.01352 2.96913 D36 0.94089 0.00063 0.00000 0.03322 0.02003 0.96093 D37 0.94689 0.00008 0.00000 0.02294 0.01341 0.96030 D38 -2.89712 -0.00008 0.00000 0.00412 0.00230 -2.89482 D39 -1.10598 -0.00026 0.00000 0.00609 0.00337 -1.10261 D40 -3.04502 0.00009 0.00000 -0.00048 -0.00057 -3.04559 D41 -0.60584 -0.00008 0.00000 -0.01929 -0.01168 -0.61752 D42 1.18530 -0.00026 0.00000 -0.01732 -0.01060 1.17470 D43 -1.05536 0.00031 0.00000 0.00847 0.00408 -1.05127 D44 1.38382 0.00015 0.00000 -0.01034 -0.00703 1.37679 D45 -3.10823 -0.00003 0.00000 -0.00837 -0.00595 -3.11418 D46 0.80957 0.00034 0.00000 0.35039 0.20985 1.01942 D47 2.98015 0.00030 0.00000 0.35728 0.21401 -3.08902 D48 -1.25095 0.00004 0.00000 0.35281 0.21122 -1.03973 D49 3.10013 0.00038 0.00000 -0.00610 -0.00377 3.09636 D50 -1.03981 0.00028 0.00000 -0.00545 -0.00343 -1.04324 D51 1.01552 0.00043 0.00000 -0.00855 -0.00583 1.00969 D52 0.65896 -0.00001 0.00000 0.00615 0.00355 0.66251 D53 2.80221 -0.00011 0.00000 0.00680 0.00389 2.80609 D54 -1.42565 0.00004 0.00000 0.00370 0.00149 -1.42416 D55 -1.05413 0.00039 0.00000 0.00236 0.00132 -1.05280 D56 1.08912 0.00029 0.00000 0.00301 0.00166 1.09078 D57 -3.13873 0.00044 0.00000 -0.00009 -0.00074 -3.13947 D58 1.80640 -0.00067 0.00000 -0.00762 -0.00452 1.80188 D59 -0.42417 -0.00045 0.00000 -0.00508 -0.00301 -0.42718 D60 -2.43346 0.00012 0.00000 0.00134 0.00056 -2.43290 D61 -0.73642 -0.00020 0.00000 0.00868 0.00526 -0.73115 D62 1.43340 0.00028 0.00000 0.02392 0.01419 1.44759 D63 -2.78912 0.00010 0.00000 0.02781 0.01612 -2.77301 D64 0.37429 0.00096 0.00000 0.01816 0.01079 0.38507 D65 -1.73936 0.00046 0.00000 0.00439 0.00214 -1.73722 D66 2.48442 0.00076 0.00000 0.00625 0.00367 2.48809 D67 0.61827 -0.00020 0.00000 -0.00021 -0.00018 0.61809 D68 -2.57621 0.00100 0.00000 -0.01796 -0.00976 -2.58597 D69 2.30067 0.00076 0.00000 -0.32299 -0.19501 2.10566 D70 2.36226 -0.00025 0.00000 -0.09483 -0.05654 2.30572 D71 -1.80289 -0.00092 0.00000 -0.11195 -0.06652 -1.86941 D72 0.28689 -0.00039 0.00000 -0.09923 -0.05914 0.22775 D73 0.72731 -0.00035 0.00000 0.05413 0.03335 0.76067 D74 -1.44077 -0.00049 0.00000 0.04178 0.02581 -1.41495 D75 2.92077 -0.00005 0.00000 0.05660 0.03445 2.95523 Item Value Threshold Converged? Maximum Force 0.003859 0.000015 NO RMS Force 0.000662 0.000010 NO Maximum Displacement 0.190706 0.000060 NO RMS Displacement 0.026143 0.000040 NO Predicted change in Energy=-7.176214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025301 0.121205 0.160833 2 6 0 0.066553 -0.316685 1.627528 3 6 0 1.496741 -0.294955 2.177443 4 1 0 1.529338 -0.611424 3.226673 5 1 0 2.149925 -0.966644 1.606214 6 1 0 1.927533 0.712484 2.119047 7 1 0 -0.571273 0.335570 2.241379 8 1 0 -0.348528 -1.329961 1.728992 9 6 0 -1.450204 0.081380 -0.406151 10 1 0 -1.855871 -0.939457 -0.328449 11 1 0 -2.095641 0.719119 0.214433 12 6 0 -1.506449 0.543135 -1.864915 13 6 0 -2.791655 0.547015 -2.538492 14 6 0 -3.935511 1.307357 -1.917828 15 1 0 -4.837158 1.276990 -2.533698 16 1 0 -4.180315 0.938368 -0.917779 17 1 0 -3.602314 2.350015 -1.816956 18 1 0 -2.734954 0.648517 -3.619181 19 1 0 -0.742373 0.037663 -2.468637 20 1 0 0.372715 1.140044 0.051759 21 1 0 0.623935 -0.526081 -0.448778 22 1 0 -1.203465 1.732325 -1.830582 23 8 0 -0.837546 3.151631 -1.787624 24 6 0 -0.873428 3.532389 -3.102375 25 1 0 -1.435713 4.480559 -3.286047 26 1 0 0.132248 3.701154 -3.566612 27 1 0 -1.372083 2.787193 -3.779288 28 35 0 -3.651171 -1.638284 -2.691686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533421 0.000000 3 C 2.560570 1.532422 0.000000 4 H 3.514687 2.187208 1.096403 0.000000 5 H 2.829161 2.182508 1.097323 1.771214 0.000000 6 H 2.828034 2.182665 1.097236 1.771476 1.769725 7 H 2.161644 1.099577 2.162945 2.506027 3.082874 8 H 2.160898 1.099689 2.162721 2.507135 2.527715 9 C 1.534081 2.568046 3.937140 4.749217 4.255455 10 H 2.171494 2.812366 4.234959 4.919974 4.448603 11 H 2.155616 2.782950 4.217459 4.897388 4.775320 12 C 2.544696 3.925657 5.105115 6.039311 5.262817 13 C 3.888494 5.125530 6.429564 7.297266 6.624875 14 C 4.584488 5.587806 6.989135 7.746754 7.390703 15 H 5.634740 6.625857 8.048859 8.790919 8.425681 16 H 4.369817 5.107801 6.582587 7.223467 7.076126 17 H 4.655563 5.695292 6.996532 7.780885 7.470380 18 H 4.680682 6.025613 7.238662 8.163171 7.333181 19 H 2.726772 4.190285 5.168203 6.165918 5.096904 20 H 1.099248 2.167681 2.800212 3.805982 3.164323 21 H 1.100960 2.159993 2.777094 3.786289 2.597256 22 H 2.819488 4.215437 5.240729 6.207834 5.508287 23 O 3.693198 4.950745 5.748879 6.701187 6.115824 24 C 4.796251 6.170164 6.938497 7.937337 7.180026 25 H 5.733604 7.029479 7.826528 8.782673 8.152487 26 H 5.170561 6.567072 7.129158 8.166940 7.253791 27 H 4.944276 6.398234 7.294685 8.309774 7.449796 28 Br 4.937570 5.850103 7.212069 7.932156 7.250915 6 7 8 9 10 6 H 0.000000 7 H 2.530032 0.000000 8 H 3.082885 1.756745 0.000000 9 C 4.264273 2.801169 2.786469 0.000000 10 H 4.799301 3.143231 2.580240 1.101231 0.000000 11 H 4.451239 2.565018 3.089502 1.099284 1.761557 12 C 5.262401 4.216549 4.214906 1.531135 2.163539 13 C 6.632555 5.274654 5.263395 2.561872 2.823045 14 C 7.143215 5.437046 5.755102 3.156729 3.449522 15 H 8.229687 6.471893 6.716734 4.174613 4.320165 16 H 6.824892 4.834131 5.180088 2.906836 3.045747 17 H 6.982324 5.451172 6.058309 3.430548 4.010779 18 H 7.393926 6.255047 6.181615 3.506535 3.758107 19 H 5.350760 4.722528 4.432335 2.181005 2.602892 20 H 2.621821 2.516490 3.071518 2.157194 3.071722 21 H 3.134827 3.067231 2.516861 2.161684 2.516902 22 H 5.142256 4.351029 4.772743 2.194425 3.133760 23 O 5.371888 4.922800 5.717552 3.422026 4.461298 24 C 6.562049 6.234312 6.874596 4.417212 5.353248 25 H 7.397625 6.962802 7.752079 5.258021 6.188739 26 H 6.669476 6.749433 7.320292 5.059193 5.997798 27 H 7.069812 6.549822 6.952681 4.324995 5.101986 28 Br 7.732477 6.141417 5.526745 3.609040 3.048992 11 12 13 14 15 11 H 0.000000 12 C 2.168364 0.000000 13 C 2.844758 1.451026 0.000000 14 C 2.877096 2.546994 1.507233 0.000000 15 H 3.921652 3.475549 2.171859 1.092330 0.000000 16 H 2.382402 2.864060 2.169850 1.093701 1.776880 17 H 3.009390 2.767629 2.104422 1.099242 1.786041 18 H 3.887197 2.144244 1.086925 2.184035 2.447961 19 H 3.081327 1.097175 2.112788 3.480178 4.278718 20 H 2.509268 2.749763 4.132109 4.740051 5.817742 21 H 3.063734 2.772580 4.145442 5.129147 6.117310 22 H 2.450438 1.227660 2.104386 2.766276 3.728998 23 O 3.392367 2.694004 3.341612 3.607727 4.479711 24 C 4.517688 3.296614 3.593051 3.966141 4.595800 25 H 5.180472 4.186637 4.227313 4.264999 4.732727 26 H 5.305876 3.943879 4.422084 4.999541 5.624809 27 H 4.555246 2.952740 2.927995 3.496585 3.979818 28 Br 4.052475 3.168907 2.353247 3.058841 3.151246 16 17 18 19 20 16 H 0.000000 17 H 1.770693 0.000000 18 H 3.077443 2.625914 0.000000 19 H 3.877612 3.735094 2.380604 0.000000 20 H 4.659481 4.555984 4.834771 2.968343 0.000000 21 H 5.044342 5.291977 4.765844 2.502885 1.757731 22 H 3.213287 2.477137 2.592139 1.868582 2.525539 23 O 4.102350 2.878784 3.635979 3.188987 2.982373 24 C 4.736762 3.239928 3.471180 3.554140 4.150271 25 H 5.068397 3.375145 4.059994 4.570361 5.056719 26 H 5.766065 4.339796 4.188341 3.923223 4.439563 27 H 4.415037 3.002632 2.541060 3.110347 4.520436 28 Br 3.172677 4.083390 2.632330 3.364469 5.606894 21 22 23 24 25 21 H 0.000000 22 H 3.217012 0.000000 23 O 4.177798 1.466347 0.000000 24 C 5.074923 2.228590 1.369246 0.000000 25 H 6.112175 3.118511 2.090245 1.117554 0.000000 26 H 5.275619 2.945203 2.099350 1.120438 1.773328 27 H 5.104328 2.222304 2.094104 1.123470 1.764886 28 Br 4.954206 4.253677 5.628242 5.883909 6.534658 26 27 28 26 H 0.000000 27 H 1.773011 0.000000 28 Br 6.602223 5.095289 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 -2.379071 -0.585257 0.267918 2 6 0 -3.278334 -1.597497 -0.451856 3 6 0 -4.676390 -1.711443 0.165211 4 1 0 -5.294821 -2.440792 -0.371159 5 1 0 -4.620623 -2.028977 1.214106 6 1 0 -5.199553 -0.747293 0.139836 7 1 0 -3.367818 -1.314543 -1.510629 8 1 0 -2.792767 -2.584122 -0.441219 9 6 0 -0.969480 -0.480015 -0.328222 10 1 0 -0.473679 -1.462700 -0.293293 11 1 0 -1.054180 -0.213555 -1.391354 12 6 0 -0.107059 0.552886 0.402338 13 6 0 1.258499 0.752674 -0.045782 14 6 0 1.506212 1.094810 -1.492617 15 1 0 2.564192 1.266037 -1.703670 16 1 0 1.133968 0.319534 -2.168311 17 1 0 0.943334 2.016195 -1.698894 18 1 0 1.884887 1.307663 0.647782 19 1 0 -0.151921 0.406934 1.488836 20 1 0 -2.848714 0.408427 0.248527 21 1 0 -2.301823 -0.864729 1.330010 22 1 0 -0.641279 1.632674 0.166079 23 8 0 -1.283276 2.920868 -0.114226 24 6 0 -0.508078 3.820880 0.566862 25 1 0 -0.214048 4.715207 -0.035343 26 1 0 -0.983524 4.241006 1.490348 27 1 0 0.471304 3.401221 0.923069 28 35 0 2.518156 -1.214496 0.239314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7572407 0.4087406 0.2853146 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 784.3267450268 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001082 0.000010 0.001877 Ang= 0.25 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1455 470. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1425 339. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69809755 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030889 -0.000023069 -0.000013267 2 6 -0.000008947 0.000016359 0.000011248 3 6 -0.000002242 0.000008171 0.000001809 4 1 -0.000002882 0.000020868 0.000009993 5 1 0.000001918 0.000015589 0.000012302 6 1 -0.000003241 0.000016696 0.000005076 7 1 0.000006085 0.000018325 0.000009956 8 1 -0.000010097 0.000010814 0.000013201 9 6 0.000066353 -0.000264029 -0.000147323 10 1 0.000030922 -0.000077231 0.000043275 11 1 -0.000062280 -0.000059613 0.000003857 12 6 -0.001992067 -0.000850447 0.000210730 13 6 0.001381506 -0.000085757 0.000352200 14 6 -0.000214655 -0.000911411 0.000828677 15 1 0.000046094 -0.000197999 -0.000179774 16 1 -0.000095761 0.000131374 -0.000263527 17 1 -0.000048903 0.000578861 0.000061066 18 1 0.000220195 -0.000007192 0.000037241 19 1 0.000062918 -0.000357705 0.000262977 20 1 0.000084429 0.000015053 0.000046390 21 1 0.000001895 -0.000022593 0.000025127 22 1 0.000691023 0.000715523 -0.002975464 23 8 -0.000682794 0.001055880 0.000802594 24 6 0.000400495 -0.000240574 0.000275567 25 1 -0.000034281 0.000100915 0.000243982 26 1 -0.000242312 0.000041213 -0.000328120 27 1 0.000360167 -0.000447446 0.000502900 28 35 0.000015574 0.000799421 0.000147308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975464 RMS 0.000524101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673945 RMS 0.000258602 Search for a saddle point. Step number 49 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04910 -0.00122 0.00172 0.00187 0.00228 Eigenvalues --- 0.00272 0.00343 0.00451 0.00698 0.01032 Eigenvalues --- 0.01371 0.01655 0.02329 0.02572 0.02871 Eigenvalues --- 0.03245 0.03602 0.03661 0.03907 0.03968 Eigenvalues --- 0.03995 0.04021 0.04084 0.04401 0.04712 Eigenvalues --- 0.04720 0.04886 0.05820 0.05950 0.06522 Eigenvalues --- 0.06695 0.07007 0.07123 0.07315 0.07493 Eigenvalues --- 0.07670 0.08197 0.08580 0.09926 0.10910 Eigenvalues --- 0.11385 0.11789 0.12485 0.12773 0.13439 Eigenvalues --- 0.13527 0.13729 0.13806 0.15160 0.16121 Eigenvalues --- 0.16607 0.19595 0.20140 0.22510 0.22858 Eigenvalues --- 0.26755 0.27324 0.27611 0.27772 0.28400 Eigenvalues --- 0.29396 0.30931 0.31139 0.32101 0.32233 Eigenvalues --- 0.32406 0.32860 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33702 0.33771 0.34475 Eigenvalues --- 0.35182 0.38324 0.40522 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71626 -0.46146 -0.39706 0.11917 0.10414 A35 D61 D63 R26 D52 1 0.08979 0.08154 0.07198 -0.06455 0.06099 RFO step: Lambda0=4.016712351D-07 Lambda=-1.28895085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377290 RMS(Int)= 0.05468027 Iteration 2 RMS(Cart)= 0.00227530 RMS(Int)= 0.05119882 Iteration 3 RMS(Cart)= 0.00092404 RMS(Int)= 0.04990060 Iteration 4 RMS(Cart)= 0.00089998 RMS(Int)= 0.04852877 Iteration 5 RMS(Cart)= 0.00087777 RMS(Int)= 0.04699236 Iteration 6 RMS(Cart)= 0.00085621 RMS(Int)= 0.04483204 Iteration 7 RMS(Cart)= 0.00083449 RMS(Int)= 0.45757527 New curvilinear step failed, DQL= 6.26D+00 SP=-4.76D-01. ITry= 1 IFail=1 DXMaxC= 5.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00340188 RMS(Int)= 0.04899801 Iteration 2 RMS(Cart)= 0.00204295 RMS(Int)= 0.04579191 Iteration 3 RMS(Cart)= 0.00190050 RMS(Int)= 0.04224251 Iteration 4 RMS(Cart)= 0.00078475 RMS(Int)= 0.04090801 Iteration 5 RMS(Cart)= 0.00076544 RMS(Int)= 0.03942165 Iteration 6 RMS(Cart)= 0.00074938 RMS(Int)= 0.03741478 Iteration 7 RMS(Cart)= 0.00071584 RMS(Int)= 0.46297120 New curvilinear step failed, DQL= 6.27D+00 SP=-4.91D-01. ITry= 2 IFail=1 DXMaxC= 5.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00302568 RMS(Int)= 0.04327984 Iteration 2 RMS(Cart)= 0.00181726 RMS(Int)= 0.04028623 Iteration 3 RMS(Cart)= 0.00169069 RMS(Int)= 0.03713593 Iteration 4 RMS(Cart)= 0.00156505 RMS(Int)= 0.03361203 Iteration 5 RMS(Cart)= 0.00061269 RMS(Int)= 0.03251220 Iteration 6 RMS(Cart)= 0.00058544 RMS(Int)= 0.03125487 Iteration 7 RMS(Cart)= 0.00055960 RMS(Int)= 0.02747231 New curvilinear step failed, DQL= 6.18D+00 SP=-8.38D-01. ITry= 3 IFail=1 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00264985 RMS(Int)= 0.03754781 Iteration 2 RMS(Cart)= 0.00159390 RMS(Int)= 0.03474303 Iteration 3 RMS(Cart)= 0.00144722 RMS(Int)= 0.03214806 Iteration 4 RMS(Cart)= 0.00055940 RMS(Int)= 0.03129583 Iteration 5 RMS(Cart)= 0.00054237 RMS(Int)= 0.03046869 Iteration 6 RMS(Cart)= 0.00052624 RMS(Int)= 0.02965822 Iteration 7 RMS(Cart)= 0.00050978 RMS(Int)= 0.02885402 Iteration 8 RMS(Cart)= 0.00048405 RMS(Int)= 0.02804543 Iteration 9 RMS(Cart)= 0.00045902 RMS(Int)= 0.02718212 Iteration 10 RMS(Cart)= 0.00043328 RMS(Int)= 0.02599039 Iteration 11 RMS(Cart)= 0.00040053 RMS(Int)= 0.47637545 New curvilinear step failed, DQL= 6.27D+00 SP=-2.33D-02. ITry= 4 IFail=1 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00231004 RMS(Int)= 0.03184141 Iteration 2 RMS(Cart)= 0.00131277 RMS(Int)= 0.02970453 Iteration 3 RMS(Cart)= 0.00122028 RMS(Int)= 0.02773600 Iteration 4 RMS(Cart)= 0.00043584 RMS(Int)= 0.02711457 Iteration 5 RMS(Cart)= 0.00041742 RMS(Int)= 0.02651677 Iteration 6 RMS(Cart)= 0.00040000 RMS(Int)= 0.02594062 Iteration 7 RMS(Cart)= 0.00038354 RMS(Int)= 0.02538405 Iteration 8 RMS(Cart)= 0.00036794 RMS(Int)= 0.02484479 Iteration 9 RMS(Cart)= 0.00035312 RMS(Int)= 0.02432020 Iteration 10 RMS(Cart)= 0.00033900 RMS(Int)= 0.02380680 Iteration 11 RMS(Cart)= 0.00032549 RMS(Int)= 0.02329942 Iteration 12 RMS(Cart)= 0.00031244 RMS(Int)= 0.02278874 Iteration 13 RMS(Cart)= 0.00029967 RMS(Int)= 0.02225281 Iteration 14 RMS(Cart)= 0.00028671 RMS(Int)= 0.02160634 Iteration 15 RMS(Cart)= 0.00027193 RMS(Int)= 0.03507977 Iteration 16 RMS(Cart)= 0.00000011 RMS(Int)= 0.01705444 ITry= 5 IFail=0 DXMaxC= 5.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89775 0.00002 0.00000 0.00023 0.00005 2.89780 R2 2.89899 0.00012 0.00000 0.00097 0.00021 2.89920 R3 2.07728 0.00003 0.00000 0.00057 0.00012 2.07740 R4 2.08051 0.00000 0.00000 -0.00003 -0.00000 2.08051 R5 2.89586 0.00000 0.00000 -0.00002 -0.00000 2.89585 R6 2.07790 0.00001 0.00000 0.00000 0.00000 2.07790 R7 2.07811 -0.00000 0.00000 0.00001 0.00000 2.07811 R8 2.07190 0.00000 0.00000 -0.00000 0.00000 2.07190 R9 2.07364 -0.00000 0.00000 -0.00004 -0.00001 2.07363 R10 2.07348 0.00000 0.00000 0.00002 0.00001 2.07348 R11 2.08103 0.00006 0.00000 0.00033 0.00007 2.08110 R12 2.07734 0.00001 0.00000 0.00039 0.00009 2.07743 R13 2.89343 0.00011 0.00000 0.00091 0.00020 2.89362 R14 2.74204 -0.00167 0.00000 -0.01241 -0.00254 2.73950 R15 2.07336 0.00006 0.00000 0.00024 0.00005 2.07341 R16 2.31994 0.00133 0.00000 0.02504 0.00544 2.32538 R17 2.84826 0.00038 0.00000 0.00997 0.00247 2.85072 R18 2.05399 -0.00003 0.00000 -0.00064 -0.00014 2.05385 R19 4.44699 -0.00056 0.00000 -0.01037 -0.00221 4.44478 R20 2.06420 0.00007 0.00000 0.00043 0.00009 2.06430 R21 2.06679 -0.00020 0.00000 -0.00161 -0.00035 2.06644 R22 2.07727 0.00050 0.00000 0.00456 0.00092 2.07819 R23 5.99549 -0.00026 0.00000 -0.01837 -0.00398 5.99151 R24 5.67415 0.00000 0.00000 0.21550 0.04601 5.72016 R25 2.77099 0.00055 0.00000 0.01454 0.00319 2.77418 R26 2.58750 -0.00077 0.00000 -0.00557 -0.00099 2.58651 R27 2.11187 0.00006 0.00000 0.00047 0.00016 2.11203 R28 2.11732 -0.00007 0.00000 -0.00079 -0.00015 2.11717 R29 2.12305 -0.00017 0.00000 -0.00478 -0.00094 2.12211 A1 1.98421 -0.00006 0.00000 -0.00070 -0.00015 1.98405 A2 1.91547 -0.00007 0.00000 -0.00164 -0.00035 1.91512 A3 1.90329 0.00004 0.00000 0.00035 0.00007 1.90336 A4 1.90043 0.00010 0.00000 0.00262 0.00056 1.90100 A5 1.90479 -0.00000 0.00000 -0.00022 -0.00005 1.90475 A6 1.85091 -0.00001 0.00000 -0.00039 -0.00008 1.85082 A7 1.97697 0.00000 0.00000 0.00000 0.00000 1.97697 A8 1.90692 -0.00000 0.00000 -0.00049 -0.00011 1.90681 A9 1.90579 0.00001 0.00000 0.00052 0.00011 1.90590 A10 1.90988 -0.00001 0.00000 -0.00022 -0.00005 1.90983 A11 1.90946 0.00000 0.00000 0.00018 0.00004 1.90950 A12 1.85055 -0.00000 0.00000 0.00000 0.00000 1.85055 A13 1.94665 -0.00000 0.00000 -0.00008 -0.00002 1.94663 A14 1.93912 0.00000 0.00000 0.00016 0.00003 1.93916 A15 1.93943 -0.00000 0.00000 -0.00007 -0.00001 1.93942 A16 1.87946 0.00000 0.00000 0.00007 0.00002 1.87948 A17 1.87998 -0.00000 0.00000 -0.00011 -0.00002 1.87995 A18 1.87613 -0.00000 0.00000 0.00003 0.00001 1.87613 A19 1.91787 -0.00011 0.00000 -0.00129 -0.00028 1.91759 A20 1.89827 -0.00000 0.00000 0.00077 0.00016 1.89843 A21 1.95888 0.00017 0.00000 0.00127 0.00028 1.95915 A22 1.85633 0.00001 0.00000 -0.00170 -0.00036 1.85596 A23 1.91055 0.00002 0.00000 -0.00087 -0.00019 1.91036 A24 1.91912 -0.00009 0.00000 0.00168 0.00036 1.91948 A25 2.06645 -0.00010 0.00000 0.00011 -0.00035 2.06611 A26 1.93877 -0.00031 0.00000 -0.00958 -0.00202 1.93675 A27 1.83011 0.00035 0.00000 0.01213 0.00278 1.83289 A28 1.94187 0.00029 0.00000 0.00993 0.00237 1.94424 A29 1.80183 -0.00031 0.00000 -0.01624 -0.00335 1.79848 A30 1.86480 0.00011 0.00000 0.00391 0.00064 1.86544 A31 2.07416 0.00016 0.00000 0.00508 0.00098 2.07515 A32 1.99939 -0.00021 0.00000 -0.00526 -0.00109 1.99829 A33 1.92970 0.00007 0.00000 0.00104 0.00023 1.92992 A34 1.98440 0.00014 0.00000 0.00176 0.00050 1.98490 A35 1.79064 -0.00025 0.00000 -0.00685 -0.00151 1.78913 A36 1.61186 0.00006 0.00000 0.00338 0.00070 1.61255 A37 1.96085 -0.00031 0.00000 -0.01209 -0.00256 1.95829 A38 1.95649 0.00037 0.00000 0.00835 0.00169 1.95818 A39 1.86110 -0.00004 0.00000 0.01048 0.00256 1.86367 A40 1.89800 0.00001 0.00000 0.00022 0.00005 1.89806 A41 1.90531 0.00001 0.00000 -0.00355 -0.00081 1.90450 A42 1.87963 -0.00004 0.00000 -0.00327 -0.00092 1.87872 A43 1.29264 -0.00025 0.00000 0.00010 0.00011 1.29276 A44 1.87892 -0.00044 0.00000 -0.06870 -0.01460 1.86432 A45 3.13845 -0.00039 0.00000 0.01491 0.00314 3.14159 A46 1.80749 -0.00078 0.00000 -0.04260 -0.00898 1.79851 A47 1.98988 -0.00024 0.00000 -0.00164 -0.00030 1.98958 A48 2.00007 0.00055 0.00000 0.01332 0.00268 2.00275 A49 1.98857 -0.00037 0.00000 -0.02003 -0.00409 1.98448 A50 1.82938 -0.00006 0.00000 0.00029 0.00008 1.82947 A51 1.81359 0.00034 0.00000 0.01302 0.00293 1.81652 A52 1.82209 -0.00021 0.00000 -0.00383 -0.00107 1.82101 A53 1.60328 0.00026 0.00000 -0.06939 -0.01472 1.58857 A54 0.75297 0.00019 0.00000 0.00702 0.00154 0.75452 D1 3.12537 -0.00002 0.00000 -0.00639 -0.00137 3.12399 D2 -1.02393 -0.00003 0.00000 -0.00703 -0.00151 -1.02544 D3 0.99283 -0.00003 0.00000 -0.00701 -0.00151 0.99133 D4 -1.02481 0.00003 0.00000 -0.00470 -0.00101 -1.02582 D5 1.10908 0.00001 0.00000 -0.00535 -0.00115 1.10793 D6 3.12584 0.00001 0.00000 -0.00532 -0.00114 3.12470 D7 0.99572 -0.00000 0.00000 -0.00589 -0.00126 0.99446 D8 3.12961 -0.00001 0.00000 -0.00653 -0.00140 3.12821 D9 -1.13681 -0.00001 0.00000 -0.00651 -0.00140 -1.13821 D10 -1.02532 -0.00001 0.00000 -0.01706 -0.00366 -1.02898 D11 1.00020 -0.00007 0.00000 -0.01938 -0.00416 0.99603 D12 3.12761 -0.00007 0.00000 -0.01590 -0.00341 3.12420 D13 3.11656 0.00004 0.00000 -0.01640 -0.00352 3.11304 D14 -1.14111 -0.00002 0.00000 -0.01872 -0.00402 -1.14513 D15 0.98631 -0.00002 0.00000 -0.01524 -0.00327 0.98303 D16 1.10349 -0.00001 0.00000 -0.01725 -0.00370 1.09978 D17 3.12900 -0.00006 0.00000 -0.01957 -0.00420 3.12480 D18 -1.02677 -0.00006 0.00000 -0.01609 -0.00345 -1.03022 D19 3.14048 -0.00001 0.00000 -0.00295 -0.00063 3.13985 D20 -1.04558 -0.00001 0.00000 -0.00281 -0.00060 -1.04618 D21 1.04249 -0.00001 0.00000 -0.00271 -0.00058 1.04191 D22 1.00824 -0.00000 0.00000 -0.00216 -0.00046 1.00778 D23 3.10536 -0.00000 0.00000 -0.00202 -0.00043 3.10493 D24 -1.08975 0.00000 0.00000 -0.00192 -0.00041 -1.09016 D25 -1.01222 0.00000 0.00000 -0.00214 -0.00046 -1.01268 D26 1.08491 0.00000 0.00000 -0.00200 -0.00043 1.08448 D27 -3.11020 0.00001 0.00000 -0.00191 -0.00041 -3.11061 D28 3.13236 0.00005 0.00000 0.01579 0.00337 3.13573 D29 0.85365 0.00003 0.00000 0.01082 0.00227 0.85592 D30 -1.15455 -0.00015 0.00000 0.00410 0.00095 -1.15360 D31 0.99795 0.00007 0.00000 0.01719 0.00367 1.00162 D32 -1.28076 0.00005 0.00000 0.01222 0.00257 -1.27819 D33 2.99422 -0.00013 0.00000 0.00550 0.00126 2.99547 D34 -1.03534 0.00010 0.00000 0.01879 0.00401 -1.03133 D35 2.96913 0.00008 0.00000 0.01381 0.00292 2.97205 D36 0.96093 -0.00010 0.00000 0.00709 0.00160 0.96252 D37 0.96030 0.00002 0.00000 0.00218 0.00029 0.96059 D38 -2.89482 0.00019 0.00000 0.00484 0.00100 -2.89382 D39 -1.10261 0.00019 0.00000 0.00692 0.00143 -1.10118 D40 -3.04559 -0.00024 0.00000 -0.00169 -0.00060 -3.04618 D41 -0.61752 -0.00007 0.00000 0.00098 0.00011 -0.61741 D42 1.17470 -0.00007 0.00000 0.00305 0.00054 1.17523 D43 -1.05127 -0.00015 0.00000 -0.00151 -0.00062 -1.05190 D44 1.37679 0.00003 0.00000 0.00115 0.00008 1.37688 D45 -3.11418 0.00003 0.00000 0.00322 0.00051 -3.11366 D46 1.01942 -0.00014 0.00000 0.32094 0.28750 1.30692 D47 -3.08902 -0.00024 0.00000 0.31889 0.28678 -2.80224 D48 -1.03973 -0.00001 0.00000 0.32421 0.28817 -0.75156 D49 3.09636 0.00001 0.00000 -0.00580 -0.00116 3.09520 D50 -1.04324 0.00007 0.00000 -0.00828 -0.00173 -1.04498 D51 1.00969 0.00020 0.00000 -0.00121 -0.00033 1.00936 D52 0.66251 -0.00002 0.00000 -0.00571 -0.00123 0.66128 D53 2.80609 0.00004 0.00000 -0.00820 -0.00181 2.80428 D54 -1.42416 0.00017 0.00000 -0.00112 -0.00041 -1.42457 D55 -1.05280 -0.00001 0.00000 -0.00678 -0.00145 -1.05425 D56 1.09078 0.00005 0.00000 -0.00926 -0.00203 1.08875 D57 -3.13947 0.00018 0.00000 -0.00219 -0.00063 -3.14009 D58 1.80188 0.00024 0.00000 0.00842 0.00167 1.80354 D59 -0.42718 0.00017 0.00000 0.00611 0.00132 -0.42586 D60 -2.43290 0.00004 0.00000 0.00441 0.00083 -2.43207 D61 -0.73115 -0.00007 0.00000 0.00232 0.00053 -0.73063 D62 1.44759 -0.00020 0.00000 -0.00724 -0.00154 1.44605 D63 -2.77301 -0.00020 0.00000 -0.01314 -0.00298 -2.77599 D64 0.38507 -0.00039 0.00000 -0.04368 -0.00910 0.37598 D65 -1.73722 -0.00000 0.00000 -0.03337 -0.00709 -1.74431 D66 2.48809 -0.00000 0.00000 -0.02987 -0.00620 2.48189 D67 0.61809 -0.00001 0.00000 -0.00543 -0.00111 0.61699 D68 -2.58597 -0.00071 0.00000 -0.12176 -0.02570 -2.61167 D69 2.10566 -0.00038 0.00000 -0.39944 -0.30281 1.80285 D70 2.30572 -0.00009 0.00000 -0.06200 -0.01343 2.29229 D71 -1.86941 0.00007 0.00000 -0.05238 -0.01143 -1.88084 D72 0.22775 -0.00008 0.00000 -0.06293 -0.01401 0.21374 D73 0.76067 -0.00014 0.00000 0.03768 0.00833 0.76899 D74 -1.41495 0.00015 0.00000 0.04266 0.00911 -1.40584 D75 2.95523 0.00016 0.00000 0.03901 0.00834 2.96357 Item Value Threshold Converged? Maximum Force 0.001674 0.000015 NO RMS Force 0.000259 0.000010 NO Maximum Displacement 0.050559 0.000060 NO RMS Displacement 0.008969 0.000040 NO Predicted change in Energy=-1.141492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024920 0.121495 0.160205 2 6 0 0.066668 -0.317844 1.626511 3 6 0 1.496564 -0.295242 2.177145 4 1 0 1.528871 -0.612165 3.226247 5 1 0 2.150593 -0.966121 1.605939 6 1 0 1.926563 0.712581 2.119463 7 1 0 -0.572038 0.333269 2.240658 8 1 0 -0.347535 -1.331593 1.726857 9 6 0 -1.449411 0.078918 -0.407912 10 1 0 -1.851070 -0.943893 -0.334943 11 1 0 -2.097885 0.711023 0.215346 12 6 0 -1.506827 0.546669 -1.864830 13 6 0 -2.791493 0.552482 -2.536525 14 6 0 -3.936983 1.310162 -1.912460 15 1 0 -4.837046 1.280512 -2.530763 16 1 0 -4.183704 0.937587 -0.914417 17 1 0 -3.607007 2.353850 -1.806459 18 1 0 -2.734672 0.657462 -3.616803 19 1 0 -0.741451 0.043770 -2.469102 20 1 0 0.371261 1.141311 0.052941 21 1 0 0.626246 -0.523618 -0.449647 22 1 0 -1.206842 1.739537 -1.828773 23 8 0 -0.848958 3.162629 -1.785758 24 6 0 -0.871623 3.526951 -3.104909 25 1 0 -1.449158 4.461934 -3.308331 26 1 0 0.136491 3.708339 -3.558792 27 1 0 -1.345329 2.761683 -3.776504 28 35 0 -3.651271 -1.631068 -2.695157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533447 0.000000 3 C 2.560592 1.532420 0.000000 4 H 3.514703 2.187194 1.096403 0.000000 5 H 2.829471 2.182528 1.097319 1.771220 0.000000 6 H 2.827783 2.182656 1.097239 1.771464 1.769728 7 H 2.161590 1.099578 2.162909 2.505803 3.082856 8 H 2.161005 1.099690 2.162749 2.507318 2.527614 9 C 1.534192 2.568033 3.937167 4.749197 4.255317 10 H 2.171416 2.813709 4.235326 4.920988 4.447563 11 H 2.155868 2.781231 4.216786 4.895887 4.774528 12 C 2.545111 3.925905 5.105559 6.039654 5.264170 13 C 3.887420 5.124200 6.428433 7.295992 6.624981 14 C 4.584006 5.586049 6.987534 7.744496 7.390479 15 H 5.633932 6.624507 8.047485 8.789215 8.425364 16 H 4.372220 5.108629 6.583545 7.223597 7.078108 17 H 4.656449 5.693779 6.995228 7.778343 7.471051 18 H 4.679296 6.024208 7.237461 8.161930 7.333408 19 H 2.726300 4.190211 5.168293 6.166167 5.098015 20 H 1.099313 2.167495 2.800399 3.805866 3.165296 21 H 1.100957 2.160070 2.776625 3.786129 2.597090 22 H 2.823302 4.218250 5.243673 6.210303 5.512731 23 O 3.703284 4.959400 5.758728 6.709943 6.127601 24 C 4.793226 6.168402 6.936683 7.935880 7.177296 25 H 5.735731 7.035388 7.835716 8.792944 8.159169 26 H 5.169376 6.565242 7.125969 8.163470 7.251319 27 H 4.920544 6.377287 7.270975 8.287484 7.422175 28 Br 4.937104 5.850166 7.212764 7.933162 7.252807 6 7 8 9 10 6 H 0.000000 7 H 2.530132 0.000000 8 H 3.082905 1.756747 0.000000 9 C 4.264546 2.801679 2.785841 0.000000 10 H 4.799846 3.146552 2.581075 1.101271 0.000000 11 H 4.452173 2.563747 3.085558 1.099330 1.761386 12 C 5.262155 4.215970 4.215690 1.531240 2.163523 13 C 6.630528 5.272146 5.262993 2.560555 2.823207 14 C 7.141056 5.433744 5.753924 3.157158 3.452588 15 H 8.227609 6.469469 6.716110 4.174494 4.322691 16 H 6.825717 4.833615 5.180898 2.910364 3.052366 17 H 6.980474 5.447287 6.057306 3.433143 4.015443 18 H 7.391543 6.252355 6.181381 3.504796 3.757087 19 H 5.349816 4.721690 4.433155 2.179666 2.600263 20 H 2.621696 2.515721 3.071468 2.157755 3.072016 21 H 3.133583 3.067227 2.517587 2.161745 2.515329 22 H 5.144068 4.352107 4.776269 2.198941 3.138050 23 O 5.381171 4.928893 5.726073 3.430492 4.469074 24 C 6.560837 6.234136 6.872123 4.415491 5.349811 25 H 7.410404 6.971836 7.754460 5.255784 6.182681 26 H 6.664946 6.747350 7.319377 5.061208 5.998906 27 H 7.047447 6.534632 6.930907 4.307606 5.082461 28 Br 7.732108 6.140242 5.527981 3.606069 3.046891 11 12 13 14 15 11 H 0.000000 12 C 2.168754 0.000000 13 C 2.842363 1.449681 0.000000 14 C 2.875554 2.547714 1.508537 0.000000 15 H 3.920260 3.474529 2.171255 1.092379 0.000000 16 H 2.382926 2.867363 2.172048 1.093514 1.776803 17 H 3.010652 2.771293 2.107839 1.099729 1.785964 18 H 3.885066 2.142263 1.086853 2.185487 2.446967 19 H 3.080812 1.097202 2.113293 3.482101 4.278695 20 H 2.511614 2.749301 4.129778 4.738383 5.815613 21 H 3.063893 2.774573 4.146564 5.130851 6.118291 22 H 2.455652 1.230538 2.102648 2.764966 3.725839 23 O 3.402148 2.698572 3.339156 3.603274 4.472386 24 C 4.522971 3.289888 3.585586 3.966424 4.593551 25 H 5.187146 4.173287 4.204921 4.251046 4.712095 26 H 5.312294 3.945397 4.424653 5.005482 5.629143 27 H 4.550430 2.930335 2.917106 3.506885 3.992220 28 Br 4.045915 3.167116 2.352079 3.056973 3.148077 16 17 18 19 20 16 H 0.000000 17 H 1.770344 0.000000 18 H 3.079132 2.629838 0.000000 19 H 3.881374 3.739916 2.380497 0.000000 20 H 4.661007 4.555680 4.831972 2.967056 0.000000 21 H 5.048440 5.295393 4.766718 2.504141 1.757726 22 H 3.215723 2.477634 2.588861 1.871426 2.527673 23 O 4.102509 2.874262 3.631048 3.194652 2.992569 24 C 4.740563 3.247224 3.459329 3.543127 4.148259 25 H 5.062567 3.369859 4.027618 4.552508 5.063458 26 H 5.773549 4.349608 4.189844 3.922662 4.437270 27 H 4.424391 3.026977 2.526564 3.075877 4.498547 28 Br 3.170569 4.083052 2.631911 3.365002 5.605256 21 22 23 24 25 21 H 0.000000 22 H 3.222432 0.000000 23 O 4.189253 1.468034 0.000000 24 C 5.069629 2.221654 1.368724 0.000000 25 H 6.110246 3.107934 2.089656 1.117640 0.000000 26 H 5.274097 2.945113 2.100610 1.120359 1.773392 27 H 5.074277 2.204000 2.090505 1.122975 1.766584 28 Br 4.956401 4.252862 5.626678 5.873628 6.507685 26 27 28 26 H 0.000000 27 H 1.771820 0.000000 28 Br 6.603202 5.077691 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 -2.380995 -0.581396 0.268948 2 6 0 -3.282151 -1.592037 -0.450763 3 6 0 -4.681050 -1.701930 0.165122 4 1 0 -5.301012 -2.429739 -0.371572 5 1 0 -4.627106 -2.019259 1.214170 6 1 0 -5.201535 -0.736351 0.138942 7 1 0 -3.370003 -1.309629 -1.509819 8 1 0 -2.799101 -2.579884 -0.438988 9 6 0 -0.969952 -0.481759 -0.325001 10 1 0 -0.476251 -1.465309 -0.283950 11 1 0 -1.051932 -0.221077 -1.389826 12 6 0 -0.106577 0.553026 0.401979 13 6 0 1.257509 0.750233 -0.047415 14 6 0 1.505986 1.088314 -1.496430 15 1 0 2.564693 1.258513 -1.704903 16 1 0 1.135250 0.311808 -2.171239 17 1 0 0.944463 2.009852 -1.708243 18 1 0 1.884139 1.306196 0.645037 19 1 0 -0.153188 0.409407 1.488742 20 1 0 -2.847969 0.413566 0.247148 21 1 0 -2.306419 -0.859306 1.331639 22 1 0 -0.637620 1.636748 0.161643 23 8 0 -1.271157 2.929631 -0.125077 24 6 0 -0.496370 3.815202 0.574119 25 1 0 -0.172843 4.704313 -0.020802 26 1 0 -0.982259 4.243453 1.488295 27 1 0 0.465128 3.374123 0.951004 28 35 0 2.514984 -1.216640 0.239714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7575177 0.4088877 0.2855337 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 784.4955355890 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000155 0.000017 0.001060 Ang= 0.12 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 358. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2139 2009. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 358. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1423 338. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69814929 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000415 -0.000019054 -0.000000080 2 6 0.000002134 0.000010657 0.000004568 3 6 -0.000003699 0.000007724 0.000006307 4 1 -0.000001119 0.000018472 0.000009498 5 1 0.000002586 0.000014938 0.000010688 6 1 -0.000003743 0.000016327 0.000005080 7 1 0.000002669 0.000012689 0.000005516 8 1 -0.000004792 0.000007799 0.000009754 9 6 0.000131328 -0.000034396 -0.000069569 10 1 0.000034651 -0.000030576 0.000000779 11 1 -0.000035179 -0.000031498 -0.000006369 12 6 -0.001034718 -0.000032810 0.000903669 13 6 0.000404080 0.000076498 0.000277642 14 6 0.000105964 -0.000698481 0.000317702 15 1 -0.000012766 -0.000179193 -0.000068516 16 1 -0.000014543 -0.000071087 -0.000223003 17 1 0.000118648 0.000218746 -0.000130016 18 1 0.000038039 0.000057304 -0.000006940 19 1 -0.000072744 -0.000252808 0.000061737 20 1 0.000028007 -0.000003302 0.000040178 21 1 0.000006138 -0.000018845 0.000018669 22 1 0.000611546 0.000038495 -0.002398713 23 8 -0.000412874 0.000416907 0.001091196 24 6 0.000100296 -0.000119383 0.000030527 25 1 -0.000032495 0.000007393 0.000071172 26 1 -0.000048601 0.000068333 -0.000082673 27 1 0.000085637 -0.000172842 0.000020497 28 35 0.000005133 0.000691993 0.000100700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398713 RMS 0.000366000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644379 RMS 0.000110116 Search for a saddle point. Step number 50 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04909 -0.00010 0.00173 0.00177 0.00228 Eigenvalues --- 0.00272 0.00342 0.00451 0.00684 0.01012 Eigenvalues --- 0.01357 0.01635 0.02303 0.02561 0.02886 Eigenvalues --- 0.03247 0.03606 0.03668 0.03901 0.03968 Eigenvalues --- 0.03995 0.04022 0.04085 0.04399 0.04712 Eigenvalues --- 0.04720 0.04875 0.05727 0.05907 0.06462 Eigenvalues --- 0.06686 0.06996 0.07119 0.07315 0.07492 Eigenvalues --- 0.07662 0.08200 0.08568 0.09924 0.10928 Eigenvalues --- 0.11398 0.11805 0.12485 0.12775 0.13443 Eigenvalues --- 0.13530 0.13742 0.13820 0.15141 0.16121 Eigenvalues --- 0.16607 0.19593 0.20138 0.22500 0.22849 Eigenvalues --- 0.26744 0.27323 0.27635 0.27772 0.28399 Eigenvalues --- 0.29394 0.30929 0.31140 0.32100 0.32233 Eigenvalues --- 0.32406 0.32860 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33702 0.33825 0.34475 Eigenvalues --- 0.35183 0.38324 0.40528 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71633 0.46171 0.39696 -0.11922 -0.10421 A35 D61 D63 R26 D52 1 -0.08986 -0.08141 -0.07222 0.06429 -0.06105 RFO step: Lambda0=5.797576854D-08 Lambda=-9.97085996D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.00168149 RMS(Int)= 0.18573226 Iteration 2 RMS(Cart)= 0.00139974 RMS(Int)= 0.18310020 Iteration 3 RMS(Cart)= 0.00052433 RMS(Int)= 0.18052644 Iteration 4 RMS(Cart)= 0.00051790 RMS(Int)= 0.17800081 Iteration 5 RMS(Cart)= 0.00056762 RMS(Int)= 0.17548938 Iteration 6 RMS(Cart)= 0.00061802 RMS(Int)= 0.17296609 Iteration 7 RMS(Cart)= 0.00065500 RMS(Int)= 0.17040918 Iteration 8 RMS(Cart)= 0.00068619 RMS(Int)= 0.16779728 Iteration 9 RMS(Cart)= 0.00071005 RMS(Int)= 0.16510416 Iteration 10 RMS(Cart)= 0.00073447 RMS(Int)= 0.16229565 Iteration 11 RMS(Cart)= 0.00075431 RMS(Int)= 0.15932946 Iteration 12 RMS(Cart)= 0.00077942 RMS(Int)= 0.15614481 Iteration 13 RMS(Cart)= 0.00080232 RMS(Int)= 0.15266621 Iteration 14 RMS(Cart)= 0.00083538 RMS(Int)= 0.14879565 Iteration 15 RMS(Cart)= 0.00085910 RMS(Int)= 0.14445162 Iteration 16 RMS(Cart)= 0.00088824 RMS(Int)= 0.13946050 Iteration 17 RMS(Cart)= 0.00090437 RMS(Int)= 0.13384670 Iteration 18 RMS(Cart)= 0.00092876 RMS(Int)= 0.12737006 Iteration 19 RMS(Cart)= 0.00094885 RMS(Int)= 0.12007706 Iteration 20 RMS(Cart)= 0.00099407 RMS(Int)= 0.11184080 Iteration 21 RMS(Cart)= 0.00104307 RMS(Int)= 0.10276319 Iteration 22 RMS(Cart)= 0.00112379 RMS(Int)= 0.09278687 Iteration 23 RMS(Cart)= 0.00120482 RMS(Int)= 0.08199942 Iteration 24 RMS(Cart)= 0.00129395 RMS(Int)= 0.07112759 Iteration 25 RMS(Cart)= 0.00131222 RMS(Int)= 0.05819692 Iteration 26 RMS(Cart)= 0.00139107 RMS(Int)= 0.04882973 Iteration 27 RMS(Cart)= 0.00101133 RMS(Int)= 0.03206843 Iteration 28 RMS(Cart)= 0.00208457 RMS(Int)= 0.01736418 Iteration 29 RMS(Cart)= 0.00200761 RMS(Int)= 0.01041391 Iteration 30 RMS(Cart)= 0.00176665 RMS(Int)= 0.00940405 Iteration 31 RMS(Cart)= 0.00031231 RMS(Int)= 0.00950795 SLEqS3 Cycle: 841 Max:0.609362E-01 RMS:0.993527E-02 Conv:0.283547E-01 SLEqS3 Cycle: 75 Max:0.531587E-01 RMS: 4487.75 Conv:0.283547E-01 Iteration 32 RMS(Cart)= 0.00009275 RMS(Int)= 0.00947183 SLEqS3 Cycle: 841 Max:0.124853E-01 RMS:0.241016E-02 Conv:0.111185E-02 SLEqS3 Cycle: 75 Max:0.531038E-01 RMS: 175.987 Conv:0.111185E-02 Iteration 33 RMS(Cart)= 0.00000482 RMS(Int)= 0.00946997 SLEqS3 Cycle: 841 Max:0.489545E-01 RMS:0.100662E-01 Conv:0.112436E-05 SLEqS3 Cycle: 841 Max:0.489561E-01 RMS:0.100662E-01 Conv:0.112436E-05 Iteration 34 RMS(Cart)= 0.01158821 RMS(Int)= 0.00792009 Iteration 35 RMS(Cart)= 0.00070294 RMS(Int)= 0.00788429 Iteration 36 RMS(Cart)= 0.00162148 RMS(Int)= 0.00783704 New curvilinear step failed, DQL= 6.28D+00 SP=-9.71D-02. ITry= 1 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00156106 RMS(Int)= 0.16621300 Iteration 2 RMS(Cart)= 0.00125904 RMS(Int)= 0.16358221 Iteration 3 RMS(Cart)= 0.00048315 RMS(Int)= 0.16101036 Iteration 4 RMS(Cart)= 0.00047076 RMS(Int)= 0.15848576 Iteration 5 RMS(Cart)= 0.00051004 RMS(Int)= 0.15597512 Iteration 6 RMS(Cart)= 0.00055273 RMS(Int)= 0.15345158 Iteration 7 RMS(Cart)= 0.00058376 RMS(Int)= 0.15089499 Iteration 8 RMS(Cart)= 0.00061241 RMS(Int)= 0.14828163 Iteration 9 RMS(Cart)= 0.00063411 RMS(Int)= 0.14558456 Iteration 10 RMS(Cart)= 0.00065456 RMS(Int)= 0.14276937 Iteration 11 RMS(Cart)= 0.00067552 RMS(Int)= 0.13979053 Iteration 12 RMS(Cart)= 0.00069850 RMS(Int)= 0.13658419 Iteration 13 RMS(Cart)= 0.00072126 RMS(Int)= 0.13307188 Iteration 14 RMS(Cart)= 0.00075071 RMS(Int)= 0.12915088 Iteration 15 RMS(Cart)= 0.00077392 RMS(Int)= 0.12472901 Iteration 16 RMS(Cart)= 0.00080002 RMS(Int)= 0.11963925 Iteration 17 RMS(Cart)= 0.00081940 RMS(Int)= 0.11378985 Iteration 18 RMS(Cart)= 0.00084766 RMS(Int)= 0.10700257 Iteration 19 RMS(Cart)= 0.00087418 RMS(Int)= 0.09934417 Iteration 20 RMS(Cart)= 0.00092113 RMS(Int)= 0.09073816 Iteration 21 RMS(Cart)= 0.00097431 RMS(Int)= 0.08130102 Iteration 22 RMS(Cart)= 0.00105608 RMS(Int)= 0.07064388 Iteration 23 RMS(Cart)= 0.00117879 RMS(Int)= 0.05907886 Iteration 24 RMS(Cart)= 0.00131570 RMS(Int)= 0.04651566 Iteration 25 RMS(Cart)= 0.00139892 RMS(Int)= 0.03486101 Iteration 26 RMS(Cart)= 0.00135085 RMS(Int)= 0.01893344 Iteration 27 RMS(Cart)= 0.00193555 RMS(Int)= 0.00911081 SLEqS3 Cycle: 841 Max:0.598294E-01 RMS:0.103336E-01 Conv:0.902315E-02 SLEqS3 Cycle: 75 Max:0.602806E-01 RMS: 1546.51 Conv:0.902315E-02 Iteration 28 RMS(Cart)= 0.00005465 RMS(Int)= 0.00913651 SLEqS3 Cycle: 34 Max:0.513065E-01 RMS: 47.7248 Conv:0.278392E-03 Iteration 29 RMS(Cart)= 0.00813552 RMS(Int)= 0.00732620 SLEqS3 Cycle: 15 Max:0.557801E-01 RMS: 6079.34 Conv:0.355517E-01 Iteration 30 RMS(Cart)= 0.00487164 RMS(Int)= 0.00703879 New curvilinear step failed, DQL= 6.27D+00 SP=-1.46D-02. ITry= 2 IFail=1 DXMaxC= 9.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00144524 RMS(Int)= 0.14669388 Iteration 2 RMS(Cart)= 0.00141934 RMS(Int)= 0.14399079 Iteration 3 RMS(Cart)= 0.00106952 RMS(Int)= 0.14144259 Iteration 4 RMS(Cart)= 0.00041127 RMS(Int)= 0.13891610 Iteration 5 RMS(Cart)= 0.00043436 RMS(Int)= 0.13640201 Iteration 6 RMS(Cart)= 0.00047359 RMS(Int)= 0.13387625 Iteration 7 RMS(Cart)= 0.00050836 RMS(Int)= 0.13131625 Iteration 8 RMS(Cart)= 0.00053525 RMS(Int)= 0.12869911 Iteration 9 RMS(Cart)= 0.00055939 RMS(Int)= 0.12599594 Iteration 10 RMS(Cart)= 0.00058113 RMS(Int)= 0.12316932 Iteration 11 RMS(Cart)= 0.00060253 RMS(Int)= 0.12016882 Iteration 12 RMS(Cart)= 0.00062301 RMS(Int)= 0.11692641 Iteration 13 RMS(Cart)= 0.00065077 RMS(Int)= 0.11335109 Iteration 14 RMS(Cart)= 0.00067499 RMS(Int)= 0.10933362 Iteration 15 RMS(Cart)= 0.00070361 RMS(Int)= 0.10474286 Iteration 16 RMS(Cart)= 0.00072396 RMS(Int)= 0.09938652 Iteration 17 RMS(Cart)= 0.00075586 RMS(Int)= 0.09323237 Iteration 18 RMS(Cart)= 0.00077550 RMS(Int)= 0.08604275 Iteration 19 RMS(Cart)= 0.00083097 RMS(Int)= 0.07773812 Iteration 20 RMS(Cart)= 0.00090069 RMS(Int)= 0.06847508 Iteration 21 RMS(Cart)= 0.00100318 RMS(Int)= 0.05823287 Iteration 22 RMS(Cart)= 0.00110620 RMS(Int)= 0.04646287 Iteration 23 RMS(Cart)= 0.00133532 RMS(Int)= 0.03433119 Iteration 24 RMS(Cart)= 0.00142130 RMS(Int)= 0.02231904 Iteration 25 RMS(Cart)= 0.00181091 RMS(Int)= 0.00893770 Iteration 26 RMS(Cart)= 0.00157086 RMS(Int)= 0.00741556 SLEqS3 Cycle: 841 Max:0.406680E-01 RMS:0.766964E-02 Conv:0.156388E-01 SLEqS3 Cycle: 75 Max:0.466071E-01 RMS: 2965.41 Conv:0.156388E-01 Iteration 27 RMS(Cart)= 0.00767092 RMS(Int)= 0.00639133 SLEqS3 Cycle: 15 Max:0.493834E-01 RMS: 1617.35 Conv:0.855602E-02 Iteration 28 RMS(Cart)= 0.00059905 RMS(Int)= 0.00636620 SLEqS3 Cycle: 841 Max:0.234709E-01 RMS:0.402751E-02 Conv:0.247123E-02 SLEqS3 Cycle: 75 Max:0.466972E-01 RMS: 467.287 Conv:0.247123E-02 Iteration 29 RMS(Cart)= 0.00003040 RMS(Int)= 0.00636414 SLEqS3 Cycle: 30 Max:0.493918E-01 RMS: 65.5935 Conv:0.346923E-03 Iteration 30 RMS(Cart)= 0.00002902 RMS(Int)= 0.00636528 SLEqS3 Cycle: 841 Max:0.432217E-01 RMS:0.810617E-02 Conv:0.138975E-03 SLEqS3 Cycle: 75 Max:0.493744E-01 RMS: 26.2704 Conv:0.138975E-03 Iteration 31 RMS(Cart)= 0.00001594 RMS(Int)= 0.00636437 SLEqS3 Cycle: 841 Max:0.476430E-01 RMS:0.947780E-02 Conv:0.492591E-05 SLEqS3 Cycle: 841 Max:0.476429E-01 RMS:0.947780E-02 Conv:0.492591E-05 Iteration 32 RMS(Cart)= 0.00410601 RMS(Int)= 0.00626346 SLEqS3 Cycle: 15 Max:0.483691E-01 RMS: 4875.61 Conv:0.257349E-01 Iteration 33 RMS(Cart)= 0.00109408 RMS(Int)= 0.00624298 SLEqS3 Cycle: 30 Max:0.466824E-01 RMS: 192.324 Conv:0.101553E-02 Iteration 34 RMS(Cart)= 0.00070883 RMS(Int)= 0.00623362 SLEqS3 Cycle: 15 Max:0.463700E-01 RMS: 317.023 Conv:0.167392E-02 Iteration 35 RMS(Cart)= 0.00063968 RMS(Int)= 0.00622793 SLEqS3 Cycle: 841 Max:0.401274E-01 RMS:0.747536E-02 Conv:0.102451E-03 SLEqS3 Cycle: 841 Max:0.415888E-01 RMS:0.761067E-02 Conv:0.102451E-03 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 8.90D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00133524 RMS(Int)= 0.12717494 Iteration 2 RMS(Cart)= 0.00130369 RMS(Int)= 0.12451095 Iteration 3 RMS(Cart)= 0.00169055 RMS(Int)= 0.12196564 Iteration 4 RMS(Cart)= 0.00037643 RMS(Int)= 0.11943666 Iteration 5 RMS(Cart)= 0.00037902 RMS(Int)= 0.11692131 Iteration 6 RMS(Cart)= 0.00040570 RMS(Int)= 0.11439609 Iteration 7 RMS(Cart)= 0.00043183 RMS(Int)= 0.11183831 Iteration 8 RMS(Cart)= 0.00045315 RMS(Int)= 0.10922383 Iteration 9 RMS(Cart)= 0.00047219 RMS(Int)= 0.10652419 Iteration 10 RMS(Cart)= 0.00048980 RMS(Int)= 0.10370194 Iteration 11 RMS(Cart)= 0.00050848 RMS(Int)= 0.10070646 Iteration 12 RMS(Cart)= 0.00052448 RMS(Int)= 0.09746833 Iteration 13 RMS(Cart)= 0.00054870 RMS(Int)= 0.09388916 Iteration 14 RMS(Cart)= 0.00057247 RMS(Int)= 0.08987355 Iteration 15 RMS(Cart)= 0.00059583 RMS(Int)= 0.08525320 Iteration 16 RMS(Cart)= 0.00061623 RMS(Int)= 0.07989790 Iteration 17 RMS(Cart)= 0.00064355 RMS(Int)= 0.07363274 Iteration 18 RMS(Cart)= 0.00066844 RMS(Int)= 0.06634389 Iteration 19 RMS(Cart)= 0.00072473 RMS(Int)= 0.05802496 Iteration 20 RMS(Cart)= 0.00078522 RMS(Int)= 0.04841208 Iteration 21 RMS(Cart)= 0.00092307 RMS(Int)= 0.03785782 Iteration 22 RMS(Cart)= 0.00103574 RMS(Int)= 0.02579530 Iteration 23 RMS(Cart)= 0.00176520 RMS(Int)= 0.01251456 Iteration 24 RMS(Cart)= 0.00151484 RMS(Int)= 0.00664285 Iteration 25 RMS(Cart)= 0.00221653 RMS(Int)= 0.00613316 SLEqS3 Cycle: 841 Max:0.403650E-01 RMS:0.728218E-02 Conv:0.248845E-02 SLEqS3 Cycle: 75 Max:0.432313E-01 RMS: 435.991 Conv:0.248845E-02 Iteration 26 RMS(Cart)= 0.00009309 RMS(Int)= 0.00615285 SLEqS3 Cycle: 841 Max:0.495551E-01 RMS:0.891920E-02 Conv:0.256768E-04 SLEqS3 Cycle: 841 Max:0.495551E-01 RMS:0.891920E-02 Conv:0.256768E-04 Iteration 27 RMS(Cart)= 0.00797789 RMS(Int)= 0.00549791 Iteration 28 RMS(Cart)= 0.00000105 RMS(Int)= 0.49928492 New curvilinear step failed, DQL= 6.19D+00 SP=-3.24D-01. ITry= 4 IFail=1 DXMaxC= 7.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00123259 RMS(Int)= 0.10765630 Iteration 2 RMS(Cart)= 0.00119777 RMS(Int)= 0.10502845 Iteration 3 RMS(Cart)= 0.00085924 RMS(Int)= 0.10244326 Iteration 4 RMS(Cart)= 0.00035617 RMS(Int)= 0.09989675 Iteration 5 RMS(Cart)= 0.00024333 RMS(Int)= 0.09738327 Iteration 6 RMS(Cart)= 0.00024491 RMS(Int)= 0.09484605 Iteration 7 RMS(Cart)= 0.00024711 RMS(Int)= 0.09226856 Iteration 8 RMS(Cart)= 0.00025004 RMS(Int)= 0.08962858 Iteration 9 RMS(Cart)= 0.00026520 RMS(Int)= 0.08688165 Iteration 10 RMS(Cart)= 0.00026925 RMS(Int)= 0.08399899 Iteration 11 RMS(Cart)= 0.00029224 RMS(Int)= 0.08089096 Iteration 12 RMS(Cart)= 0.00029715 RMS(Int)= 0.07749000 Iteration 13 RMS(Cart)= 0.00032277 RMS(Int)= 0.07362760 Iteration 14 RMS(Cart)= 0.00033611 RMS(Int)= 0.06917274 Iteration 15 RMS(Cart)= 0.00035588 RMS(Int)= 0.06389306 Iteration 16 RMS(Cart)= 0.00038972 RMS(Int)= 0.05752003 Iteration 17 RMS(Cart)= 0.00038417 RMS(Int)= 0.04993252 Iteration 18 RMS(Cart)= 0.00041824 RMS(Int)= 0.04093847 Iteration 19 RMS(Cart)= 0.00041344 RMS(Int)= 0.03035063 Iteration 20 RMS(Cart)= 0.00049148 RMS(Int)= 0.01765689 Iteration 21 RMS(Cart)= 0.00050832 RMS(Int)= 0.00733991 Iteration 22 RMS(Cart)= 0.00059144 RMS(Int)= 0.00670061 SLEqS3 Cycle: 841 Max:0.423439E-01 RMS:0.681756E-02 Conv:0.190830E-03 SLEqS3 Cycle: 89 Max:0.446940E-01 RMS:0.753134E-02 Conv:0.190830E-03 Iteration 23 RMS(Cart)= 0.01168291 RMS(Int)= 0.00470013 SLEqS3 Cycle: 841 Max:0.393761E-02 RMS:0.771890E-03 Conv:0.222247E-02 SLEqS3 Cycle: 103 Max:0.391848E-01 RMS:0.635406E-02 Conv:0.222247E-02 New curvilinear step failed, DQL= 6.28D+00 SP=-3.47D-03. ITry= 5 IFail=1 DXMaxC= 6.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00113928 RMS(Int)= 0.08813815 Iteration 2 RMS(Cart)= 0.00110339 RMS(Int)= 0.08554336 Iteration 3 RMS(Cart)= 0.00063351 RMS(Int)= 0.08297858 Iteration 4 RMS(Cart)= 0.00032873 RMS(Int)= 0.08043605 Iteration 5 RMS(Cart)= 0.00022803 RMS(Int)= 0.07792568 Iteration 6 RMS(Cart)= 0.00022587 RMS(Int)= 0.07539144 Iteration 7 RMS(Cart)= 0.00021931 RMS(Int)= 0.07281967 Iteration 8 RMS(Cart)= 0.00022349 RMS(Int)= 0.07018526 Iteration 9 RMS(Cart)= 0.00023546 RMS(Int)= 0.06744601 Iteration 10 RMS(Cart)= 0.00023835 RMS(Int)= 0.06457396 Iteration 11 RMS(Cart)= 0.00026049 RMS(Int)= 0.06147883 Iteration 12 RMS(Cart)= 0.00026239 RMS(Int)= 0.05809951 Iteration 13 RMS(Cart)= 0.00028747 RMS(Int)= 0.05426895 Iteration 14 RMS(Cart)= 0.00029976 RMS(Int)= 0.04984427 Iteration 15 RMS(Cart)= 0.00032068 RMS(Int)= 0.04458966 Iteration 16 RMS(Cart)= 0.00035180 RMS(Int)= 0.03831803 Iteration 17 RMS(Cart)= 0.00035168 RMS(Int)= 0.03074505 Iteration 18 RMS(Cart)= 0.00043147 RMS(Int)= 0.02084039 Iteration 19 RMS(Cart)= 0.00051058 RMS(Int)= 0.00829224 Iteration 20 RMS(Cart)= 0.00043522 RMS(Int)= 0.00563792 SLEqS3 Cycle: 90 Max:0.361499E-01 RMS: 1612.92 Conv:0.107965E-01 Iteration 21 RMS(Cart)= 0.00000346 RMS(Int)= 0.00563683 SLEqS3 Cycle: 20 Max:0.383447E-01 RMS: 1612.88 Conv:0.107962E-01 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00563641 SLEqS3 Cycle: 45 Max:0.354970E-01 RMS: 1664.64 Conv:0.111427E-01 Iteration 23 RMS(Cart)= 0.00000371 RMS(Int)= 0.00563508 New curvilinear step failed, DQL= 6.26D+00 SP=-3.03D-01. ITry= 6 IFail=1 DXMaxC= 2.77D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00105779 RMS(Int)= 0.06862090 Iteration 2 RMS(Cart)= 0.00102225 RMS(Int)= 0.06605701 Iteration 3 RMS(Cart)= 0.00050119 RMS(Int)= 0.06349824 Iteration 4 RMS(Cart)= 0.00028405 RMS(Int)= 0.06096301 Iteration 5 RMS(Cart)= 0.00021699 RMS(Int)= 0.05845456 Iteration 6 RMS(Cart)= 0.00021010 RMS(Int)= 0.05592379 Iteration 7 RMS(Cart)= 0.00019775 RMS(Int)= 0.05335639 Iteration 8 RMS(Cart)= 0.00020315 RMS(Int)= 0.05072794 Iteration 9 RMS(Cart)= 0.00021005 RMS(Int)= 0.04799606 Iteration 10 RMS(Cart)= 0.00021238 RMS(Int)= 0.04513379 Iteration 11 RMS(Cart)= 0.00023148 RMS(Int)= 0.04205171 Iteration 12 RMS(Cart)= 0.00023212 RMS(Int)= 0.03868877 Iteration 13 RMS(Cart)= 0.00025735 RMS(Int)= 0.03488245 Iteration 14 RMS(Cart)= 0.00026945 RMS(Int)= 0.03049656 Iteration 15 RMS(Cart)= 0.00034709 RMS(Int)= 0.02452561 Iteration 16 RMS(Cart)= 0.00053881 RMS(Int)= 0.01429713 Iteration 17 RMS(Cart)= 0.00051894 RMS(Int)= 0.00502413 Iteration 18 RMS(Cart)= 0.00045838 RMS(Int)= 0.00446338 SLEqS3 Cycle: 286 Max:0.335124E-01 RMS:0.482559E-02 Conv:0.364315E-03 Iteration 19 RMS(Cart)= 0.00000036 RMS(Int)= 0.00446327 ITry= 7 IFail=0 DXMaxC= 2.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 0.00001 0.00000 0.00010 -0.00009 2.89770 R2 2.89920 0.00006 0.00000 -0.00036 0.00005 2.89925 R3 2.07740 -0.00000 0.00000 0.00006 -0.00020 2.07720 R4 2.08051 0.00001 0.00000 -0.00004 0.00059 2.08109 R5 2.89585 0.00000 0.00000 -0.00001 0.00001 2.89586 R6 2.07790 0.00000 0.00000 0.00002 0.00045 2.07836 R7 2.07811 -0.00000 0.00000 -0.00008 -0.00039 2.07773 R8 2.07190 0.00000 0.00000 -0.00000 0.00007 2.07197 R9 2.07363 -0.00000 0.00000 -0.00000 0.00008 2.07371 R10 2.07348 0.00000 0.00000 0.00001 -0.00023 2.07325 R11 2.08110 0.00002 0.00000 0.00027 0.00061 2.08171 R12 2.07743 0.00000 0.00000 0.00013 -0.00073 2.07671 R13 2.89362 0.00004 0.00000 -0.00104 -0.00028 2.89335 R14 2.73950 -0.00064 0.00000 0.00443 0.00112 2.74062 R15 2.07341 0.00003 0.00000 0.00003 -0.00002 2.07339 R16 2.32538 0.00033 0.00000 0.00499 -0.00001 2.32537 R17 2.85072 -0.00022 0.00000 -0.00527 0.00060 2.85132 R18 2.05385 0.00001 0.00000 0.00032 -0.00016 2.05369 R19 4.44478 -0.00038 0.00000 -0.00612 -0.00206 4.44273 R20 2.06430 0.00005 0.00000 0.00000 -0.00019 2.06411 R21 2.06644 -0.00009 0.00000 0.00011 -0.00085 2.06559 R22 2.07819 0.00018 0.00000 -0.00241 -0.00201 2.07618 R23 5.99151 -0.00037 0.00000 -0.03409 -0.01176 5.97974 R24 5.72016 -0.00005 0.00000 0.12304 0.03918 5.75934 R25 2.77418 0.00022 0.00000 -0.03135 0.00001 2.77419 R26 2.58651 -0.00008 0.00000 0.00217 0.00316 2.58967 R27 2.11203 0.00001 0.00000 -0.00082 0.00023 2.11226 R28 2.11717 0.00001 0.00000 -0.00018 -0.00242 2.11475 R29 2.12211 0.00001 0.00000 -0.00083 0.00323 2.12534 A1 1.98405 -0.00002 0.00000 -0.00007 0.00022 1.98428 A2 1.91512 -0.00005 0.00000 -0.00155 -0.00234 1.91279 A3 1.90336 0.00002 0.00000 0.00041 0.00190 1.90527 A4 1.90100 0.00005 0.00000 0.00068 0.00119 1.90218 A5 1.90475 0.00000 0.00000 0.00070 -0.00091 1.90383 A6 1.85082 0.00000 0.00000 -0.00018 -0.00008 1.85074 A7 1.97697 0.00001 0.00000 0.00016 0.00009 1.97706 A8 1.90681 -0.00001 0.00000 -0.00016 -0.00100 1.90581 A9 1.90590 0.00001 0.00000 -0.00007 0.00074 1.90664 A10 1.90983 -0.00001 0.00000 -0.00017 0.00063 1.91046 A11 1.90950 0.00000 0.00000 0.00022 -0.00058 1.90892 A12 1.85055 0.00000 0.00000 0.00001 0.00012 1.85068 A13 1.94663 0.00000 0.00000 -0.00006 -0.00003 1.94661 A14 1.93916 0.00000 0.00000 0.00013 -0.00037 1.93878 A15 1.93942 -0.00000 0.00000 -0.00002 0.00026 1.93968 A16 1.87948 -0.00000 0.00000 0.00001 0.00002 1.87949 A17 1.87995 -0.00000 0.00000 -0.00008 -0.00008 1.87987 A18 1.87613 -0.00000 0.00000 0.00002 0.00022 1.87635 A19 1.91759 -0.00008 0.00000 -0.00146 -0.00141 1.91618 A20 1.89843 -0.00002 0.00000 -0.00082 0.00109 1.89952 A21 1.95915 0.00017 0.00000 0.00229 0.00001 1.95916 A22 1.85596 0.00002 0.00000 -0.00036 -0.00057 1.85539 A23 1.91036 -0.00002 0.00000 0.00112 0.00250 1.91286 A24 1.91948 -0.00008 0.00000 -0.00093 -0.00167 1.91781 A25 2.06611 0.00001 0.00000 0.00342 0.00028 2.06638 A26 1.93675 -0.00009 0.00000 0.00380 0.00015 1.93690 A27 1.83289 0.00004 0.00000 0.00178 -0.00087 1.83202 A28 1.94424 0.00001 0.00000 -0.00528 -0.00075 1.94349 A29 1.79848 -0.00001 0.00000 -0.00883 -0.00065 1.79783 A30 1.86544 0.00006 0.00000 0.00497 0.00204 1.86748 A31 2.07515 0.00011 0.00000 -0.00167 0.00014 2.07529 A32 1.99829 -0.00004 0.00000 -0.00012 -0.00087 1.99743 A33 1.92992 0.00002 0.00000 0.00465 0.00077 1.93070 A34 1.98490 0.00000 0.00000 -0.00096 -0.00001 1.98489 A35 1.78913 -0.00012 0.00000 -0.00509 -0.00200 1.78713 A36 1.61255 -0.00002 0.00000 0.00483 0.00247 1.61503 A37 1.95829 -0.00011 0.00000 0.00367 0.00019 1.95848 A38 1.95818 0.00021 0.00000 -0.00369 -0.00128 1.95690 A39 1.86367 -0.00013 0.00000 -0.00632 0.00049 1.86416 A40 1.89806 -0.00003 0.00000 -0.00090 0.00045 1.89850 A41 1.90450 0.00002 0.00000 0.00622 0.00450 1.90900 A42 1.87872 0.00004 0.00000 0.00121 -0.00437 1.87434 A43 1.29276 -0.00019 0.00000 0.00595 0.00263 1.29538 A44 1.86432 -0.00008 0.00000 -0.00837 -0.00429 1.86003 A45 3.14159 0.00030 0.00000 0.07062 0.00000 3.14159 A46 1.79851 -0.00025 0.00000 0.03144 0.00085 1.79936 A47 1.98958 -0.00010 0.00000 0.00221 0.00082 1.99040 A48 2.00275 0.00013 0.00000 -0.00809 -0.00443 1.99831 A49 1.98448 -0.00002 0.00000 0.00571 0.00858 1.99306 A50 1.82947 -0.00002 0.00000 -0.00008 0.00074 1.83021 A51 1.81652 0.00004 0.00000 -0.00809 -0.00112 1.81540 A52 1.82101 -0.00002 0.00000 0.00840 -0.00526 1.81576 A53 1.58857 -0.00020 0.00000 -0.07722 -0.01033 1.57824 A54 0.75452 0.00006 0.00000 0.00304 0.00137 0.75589 D1 3.12399 0.00000 0.00000 0.00779 0.00169 3.12568 D2 -1.02544 -0.00001 0.00000 0.00757 0.00183 -1.02361 D3 0.99133 -0.00001 0.00000 0.00746 0.00183 0.99315 D4 -1.02582 0.00001 0.00000 0.00747 0.00164 -1.02418 D5 1.10793 0.00000 0.00000 0.00725 0.00178 1.10972 D6 3.12470 0.00000 0.00000 0.00714 0.00178 3.12648 D7 0.99446 0.00000 0.00000 0.00663 0.00132 0.99578 D8 3.12821 -0.00001 0.00000 0.00641 0.00146 3.12967 D9 -1.13821 -0.00001 0.00000 0.00629 0.00146 -1.13675 D10 -1.02898 -0.00001 0.00000 0.01870 0.00448 -1.02450 D11 0.99603 -0.00005 0.00000 0.01699 0.00363 0.99967 D12 3.12420 -0.00004 0.00000 0.01675 0.00229 3.12648 D13 3.11304 0.00002 0.00000 0.02025 0.00647 3.11951 D14 -1.14513 -0.00001 0.00000 0.01854 0.00562 -1.13951 D15 0.98303 -0.00001 0.00000 0.01829 0.00427 0.98730 D16 1.09978 -0.00001 0.00000 0.01970 0.00641 1.10620 D17 3.12480 -0.00004 0.00000 0.01799 0.00556 3.13037 D18 -1.03022 -0.00004 0.00000 0.01775 0.00422 -1.02601 D19 3.13985 -0.00001 0.00000 0.00153 -0.00009 3.13976 D20 -1.04618 -0.00001 0.00000 0.00159 -0.00034 -1.04652 D21 1.04191 -0.00001 0.00000 0.00168 -0.00014 1.04177 D22 1.00778 -0.00000 0.00000 0.00175 0.00068 1.00845 D23 3.10493 0.00000 0.00000 0.00181 0.00043 3.10536 D24 -1.09016 0.00000 0.00000 0.00190 0.00063 -1.08954 D25 -1.01268 0.00000 0.00000 0.00171 0.00050 -1.01217 D26 1.08448 0.00000 0.00000 0.00176 0.00025 1.08473 D27 -3.11061 0.00000 0.00000 0.00186 0.00045 -3.11017 D28 3.13573 -0.00004 0.00000 0.00444 0.00009 3.13582 D29 0.85592 0.00003 0.00000 0.00507 0.00078 0.85671 D30 -1.15360 -0.00002 0.00000 -0.00355 -0.00120 -1.15480 D31 1.00162 -0.00004 0.00000 0.00397 0.00011 1.00173 D32 -1.27819 0.00004 0.00000 0.00460 0.00081 -1.27738 D33 2.99547 -0.00001 0.00000 -0.00402 -0.00118 2.99429 D34 -1.03133 -0.00001 0.00000 0.00429 0.00031 -1.03102 D35 2.97205 0.00007 0.00000 0.00492 0.00101 2.97306 D36 0.96252 0.00002 0.00000 -0.00370 -0.00098 0.96154 D37 0.96059 -0.00005 0.00000 -0.01135 -0.00344 0.95715 D38 -2.89382 0.00005 0.00000 -0.01543 -0.00446 -2.89828 D39 -1.10118 0.00002 0.00000 -0.00712 -0.00148 -1.10266 D40 -3.04618 -0.00017 0.00000 -0.00784 -0.00374 -3.04992 D41 -0.61741 -0.00007 0.00000 -0.01192 -0.00475 -0.62216 D42 1.17523 -0.00010 0.00000 -0.00361 -0.00177 1.17346 D43 -1.05190 -0.00010 0.00000 -0.00908 -0.00204 -1.05394 D44 1.37688 -0.00000 0.00000 -0.01316 -0.00306 1.37382 D45 -3.11366 -0.00003 0.00000 -0.00485 -0.00008 -3.11374 D46 1.30692 -0.00013 0.00000 1.20732 0.48865 1.79557 D47 -2.80224 -0.00010 0.00000 1.20774 0.48824 -2.31400 D48 -0.75156 -0.00007 0.00000 1.19979 0.48795 -0.26361 D49 3.09520 0.00007 0.00000 -0.00469 -0.00174 3.09346 D50 -1.04498 0.00010 0.00000 -0.00590 -0.00197 -1.04695 D51 1.00936 0.00019 0.00000 -0.01039 -0.00768 1.00168 D52 0.66128 -0.00001 0.00000 -0.00098 -0.00040 0.66088 D53 2.80428 0.00002 0.00000 -0.00218 -0.00063 2.80365 D54 -1.42457 0.00011 0.00000 -0.00667 -0.00634 -1.43091 D55 -1.05425 0.00007 0.00000 -0.00373 -0.00224 -1.05649 D56 1.08875 0.00010 0.00000 -0.00493 -0.00247 1.08628 D57 -3.14009 0.00019 0.00000 -0.00942 -0.00818 3.13491 D58 1.80354 0.00010 0.00000 -0.00331 -0.00038 1.80317 D59 -0.42586 0.00004 0.00000 -0.00065 0.00031 -0.42555 D60 -2.43207 0.00005 0.00000 -0.00017 -0.00004 -2.43211 D61 -0.73063 -0.00010 0.00000 -0.00104 0.00009 -0.73054 D62 1.44605 -0.00012 0.00000 0.00045 -0.00023 1.44581 D63 -2.77599 -0.00009 0.00000 0.00801 0.00292 -2.77307 D64 0.37598 -0.00013 0.00000 0.02257 0.00882 0.38479 D65 -1.74431 0.00006 0.00000 0.01838 0.00573 -1.73857 D66 2.48189 0.00007 0.00000 0.01540 0.00522 2.48711 D67 0.61699 -0.00002 0.00000 -0.00073 -0.00026 0.61673 D68 -2.61167 -0.00036 0.00000 -0.05094 -0.00398 -2.61565 D69 1.80285 -0.00029 0.00000 -1.27429 -0.49094 1.31191 D70 2.29229 -0.00002 0.00000 0.03065 0.00512 2.29741 D71 -1.88084 -0.00003 0.00000 0.02589 0.00327 -1.87757 D72 0.21374 0.00003 0.00000 0.03543 -0.00052 0.21322 D73 0.76899 -0.00005 0.00000 -0.03280 -0.00604 0.76295 D74 -1.40584 0.00006 0.00000 -0.03331 -0.01153 -1.41737 D75 2.96357 0.00008 0.00000 -0.03331 -0.01007 2.95350 Item Value Threshold Converged? Maximum Force 0.000644 0.000015 NO RMS Force 0.000110 0.000010 NO Maximum Displacement 0.022188 0.000060 NO RMS Displacement 0.003846 0.000040 NO Predicted change in Energy= 3.755857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025384 0.122133 0.160310 2 6 0 0.067047 -0.318728 1.626055 3 6 0 1.496855 -0.294069 2.176845 4 1 0 1.529629 -0.612100 3.225636 5 1 0 2.151830 -0.963424 1.604860 6 1 0 1.925200 0.714395 2.120383 7 1 0 -0.573454 0.331052 2.240176 8 1 0 -0.344840 -1.333241 1.725964 9 6 0 -1.450046 0.079833 -0.407472 10 1 0 -1.851929 -0.942956 -0.330636 11 1 0 -2.098422 0.713576 0.213542 12 6 0 -1.507494 0.546081 -1.864716 13 6 0 -2.792669 0.552222 -2.536715 14 6 0 -3.939171 1.307763 -1.911152 15 1 0 -4.838616 1.280144 -2.530269 16 1 0 -4.185869 0.930849 -0.915227 17 1 0 -3.608053 2.348943 -1.795519 18 1 0 -2.735012 0.660510 -3.616537 19 1 0 -0.743131 0.041602 -2.468930 20 1 0 0.370845 1.142173 0.056479 21 1 0 0.625597 -0.521004 -0.452379 22 1 0 -1.208055 1.739085 -1.828722 23 8 0 -0.850822 3.162346 -1.785780 24 6 0 -0.869951 3.527266 -3.106557 25 1 0 -1.442732 4.464944 -3.311675 26 1 0 0.140514 3.704519 -3.553633 27 1 0 -1.340140 2.766258 -3.788245 28 35 0 -3.653695 -1.629552 -2.696860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533398 0.000000 3 C 2.560635 1.532425 0.000000 4 H 3.514739 2.187207 1.096440 0.000000 5 H 2.829385 2.182293 1.097358 1.771293 0.000000 6 H 2.827974 2.182759 1.097118 1.771342 1.769803 7 H 2.160988 1.099818 2.163554 2.506717 3.083256 8 H 2.161351 1.099486 2.162177 2.506531 2.526815 9 C 1.534219 2.568201 3.937350 4.749391 4.255747 10 H 2.170647 2.810830 4.233541 4.918483 4.447095 11 H 2.156415 2.783901 4.218522 4.898254 4.776269 12 C 2.545017 3.925882 5.105504 6.039635 5.263764 13 C 3.888031 5.124957 6.429142 7.296753 6.625549 14 C 4.584146 5.586330 6.987700 7.744691 7.390597 15 H 5.634484 6.625478 8.048184 8.790085 8.426105 16 H 4.372692 5.109487 6.584427 7.224567 7.078527 17 H 4.649673 5.685947 6.987508 7.770171 7.463954 18 H 4.679370 6.024551 7.237623 8.162233 7.333579 19 H 2.726637 4.189884 5.168504 6.166105 5.097710 20 H 1.099209 2.165663 2.797614 3.803132 3.162741 21 H 1.101267 2.161661 2.779102 3.788584 2.599491 22 H 2.823028 4.218526 5.243550 6.210437 5.511975 23 O 3.702906 4.959938 5.758541 6.710238 6.126528 24 C 4.793813 6.169866 6.936765 7.936562 7.175995 25 H 5.737905 7.038759 7.836659 8.794757 8.158454 26 H 5.162788 6.559046 7.118058 8.156062 7.241901 27 H 4.930625 6.388424 7.279865 8.297193 7.428995 28 Br 4.939277 5.852331 7.215586 7.935870 7.256215 6 7 8 9 10 6 H 0.000000 7 H 2.530726 0.000000 8 H 3.082444 1.756857 0.000000 9 C 4.264388 2.800279 2.787438 0.000000 10 H 4.798022 3.141125 2.579388 1.101595 0.000000 11 H 4.452593 2.564975 3.090620 1.098945 1.760962 12 C 5.262388 4.215306 4.216231 1.531093 2.165473 13 C 6.631225 5.271860 5.264720 2.561145 2.826188 14 C 7.141163 5.432820 5.755235 3.156676 3.452585 15 H 8.227870 6.469121 6.718581 4.174856 4.324450 16 H 6.826928 4.833825 5.182229 2.909772 3.049618 17 H 6.973014 5.437601 6.050445 3.425278 4.008298 18 H 7.391396 6.251556 6.183064 3.505199 3.761394 19 H 5.351115 4.721043 4.432377 2.179633 2.602133 20 H 2.618914 2.513593 3.070352 2.158579 3.072190 21 H 3.135966 3.068154 2.519257 2.161323 2.516148 22 H 5.144191 4.352149 4.777041 2.198096 3.138819 23 O 5.381159 4.929654 5.727013 3.429387 4.469135 24 C 6.560946 6.236285 6.874120 4.416601 5.352841 25 H 7.410589 6.976227 7.759003 5.259624 6.188653 26 H 6.657357 6.742274 7.313600 5.056339 5.996380 27 H 7.055811 6.546747 6.942840 4.319558 5.096593 28 Br 7.734597 6.140535 5.531519 3.608235 3.052342 11 12 13 14 15 11 H 0.000000 12 C 2.167119 0.000000 13 C 2.841113 1.450274 0.000000 14 C 2.873280 2.548601 1.508853 0.000000 15 H 3.918949 3.475369 2.171592 1.092278 0.000000 16 H 2.383015 2.867624 2.171080 1.093065 1.776639 17 H 2.998289 2.769016 2.107707 1.098665 1.787869 18 H 3.882984 2.142142 1.086769 2.185697 2.447258 19 H 3.079613 1.097190 2.113276 3.482664 4.279107 20 H 2.511105 2.752176 4.132858 4.740805 5.817972 21 H 3.063971 2.771902 4.144975 5.129280 6.117139 22 H 2.452603 1.230535 2.102594 2.766194 3.726094 23 O 3.398569 2.698572 3.338775 3.604594 4.472075 24 C 4.522062 3.291822 3.587820 3.971812 4.596952 25 H 5.189397 4.177962 4.210972 4.261626 4.720760 26 H 5.305675 3.942601 4.424326 5.008594 5.631750 27 H 4.561008 2.942305 2.928844 3.522165 4.003796 28 Br 4.047167 3.167337 2.350990 3.053957 3.146129 16 17 18 19 20 16 H 0.000000 17 H 1.766289 0.000000 18 H 3.078172 2.632320 0.000000 19 H 3.880361 3.739664 2.380681 0.000000 20 H 4.663960 4.551683 4.834190 2.971513 0.000000 21 H 5.047010 5.288139 4.764616 2.501284 1.757837 22 H 3.217934 2.476493 2.586737 1.872824 2.530457 23 O 4.106091 2.874725 3.627813 3.196457 2.994577 24 C 4.747486 3.256450 3.457864 3.545773 4.151270 25 H 5.075194 3.385971 4.029472 4.556930 5.066984 26 H 5.776853 4.356640 4.187911 3.921016 4.433010 27 H 4.440849 3.047711 2.531665 3.085573 4.510768 28 Br 3.164345 4.079574 2.633281 3.363940 5.608945 21 22 23 24 25 21 H 0.000000 22 H 3.219410 0.000000 23 O 4.186268 1.468037 0.000000 24 C 5.066539 2.223684 1.370395 0.000000 25 H 6.108456 3.111998 2.091763 1.117762 0.000000 26 H 5.263851 2.942259 2.098095 1.119078 1.772981 27 H 5.079194 2.216363 2.099091 1.124682 1.767251 28 Br 4.957713 4.252357 5.625696 5.874509 6.512237 26 27 28 26 H 0.000000 27 H 1.768534 0.000000 28 Br 6.601697 5.085942 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 -2.381906 -0.581346 0.268682 2 6 0 -3.282771 -1.593516 -0.449137 3 6 0 -4.682323 -1.701307 0.165649 4 1 0 -5.302028 -2.430287 -0.369828 5 1 0 -4.629135 -2.016241 1.215498 6 1 0 -5.202570 -0.735817 0.136662 7 1 0 -3.368777 -1.313058 -1.509112 8 1 0 -2.800911 -2.581680 -0.434554 9 6 0 -0.970908 -0.481918 -0.325477 10 1 0 -0.479507 -1.467062 -0.286383 11 1 0 -1.051715 -0.219429 -1.389550 12 6 0 -0.107111 0.552101 0.401782 13 6 0 1.257542 0.749476 -0.047730 14 6 0 1.506587 1.084071 -1.497785 15 1 0 2.564911 1.256405 -1.705928 16 1 0 1.138406 0.304136 -2.169301 17 1 0 0.938674 1.999205 -1.714741 18 1 0 1.882314 1.308721 0.643624 19 1 0 -0.152848 0.407597 1.488452 20 1 0 -2.851201 0.412339 0.243963 21 1 0 -2.306056 -0.855656 1.332538 22 1 0 -0.637738 1.635775 0.160322 23 8 0 -1.270780 2.928605 -0.127741 24 6 0 -0.497833 3.816095 0.574325 25 1 0 -0.177241 4.708361 -0.017683 26 1 0 -0.988989 4.238424 1.486871 27 1 0 0.466490 3.383646 0.959003 28 35 0 2.516471 -1.215033 0.240292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7578386 0.4085604 0.2854482 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 784.4200646719 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000286 0.000013 -0.000109 Ang= 0.04 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1060. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1497 484. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1424 338. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69812357 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098511 0.000016045 -0.000039759 2 6 -0.000050862 0.000042478 0.000034992 3 6 -0.000041217 -0.000055835 0.000026652 4 1 -0.000004125 0.000018688 -0.000014088 5 1 0.000006150 0.000044543 0.000033622 6 1 0.000027982 0.000082893 -0.000017297 7 1 0.000134222 -0.000094068 -0.000015775 8 1 -0.000102129 -0.000097155 -0.000005246 9 6 0.000126129 -0.000258275 -0.000043342 10 1 0.000044415 0.000132731 -0.000231080 11 1 -0.000086787 0.000078128 0.000277207 12 6 -0.001393944 -0.000234816 0.000776728 13 6 0.000423779 0.000061847 0.000603131 14 6 0.000469461 -0.001264793 0.000576045 15 1 0.000007301 0.000058103 -0.000081817 16 1 -0.000249683 -0.000415604 -0.000009253 17 1 0.000183140 0.000988346 -0.000580246 18 1 0.000002966 -0.000045584 -0.000103026 19 1 -0.000002721 -0.000129346 0.000043595 20 1 -0.000026639 0.000078250 -0.000181166 21 1 -0.000043994 0.000028798 0.000274595 22 1 0.000663515 -0.000005449 -0.002593175 23 8 -0.001150544 0.000403573 -0.000416110 24 6 0.000435506 -0.000393989 0.000349350 25 1 -0.000022858 -0.000178836 0.000268079 26 1 0.000443152 0.000484456 -0.000439508 27 1 -0.000002012 -0.000051653 0.001474925 28 35 0.000111285 0.000706527 0.000031968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593175 RMS 0.000488953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308599 RMS 0.000282158 Search for a saddle point. Step number 51 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 -0.00005 0.00168 0.00172 0.00228 Eigenvalues --- 0.00272 0.00343 0.00452 0.00677 0.01012 Eigenvalues --- 0.01333 0.01632 0.02301 0.02551 0.02903 Eigenvalues --- 0.03248 0.03613 0.03682 0.03894 0.03968 Eigenvalues --- 0.03995 0.04024 0.04086 0.04390 0.04712 Eigenvalues --- 0.04720 0.04856 0.05474 0.05889 0.06409 Eigenvalues --- 0.06681 0.06989 0.07116 0.07316 0.07493 Eigenvalues --- 0.07688 0.08205 0.08547 0.09920 0.10957 Eigenvalues --- 0.11415 0.11822 0.12485 0.12798 0.13443 Eigenvalues --- 0.13531 0.13741 0.13835 0.15140 0.16121 Eigenvalues --- 0.16606 0.19548 0.20118 0.22502 0.22850 Eigenvalues --- 0.26732 0.27320 0.27662 0.27772 0.28399 Eigenvalues --- 0.29394 0.30929 0.31149 0.32100 0.32233 Eigenvalues --- 0.32406 0.32859 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33702 0.33905 0.34475 Eigenvalues --- 0.35186 0.38332 0.40642 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71655 0.46157 0.39703 -0.11938 -0.10447 A35 D61 D63 R26 D52 1 -0.08984 -0.08130 -0.07221 0.06422 -0.06119 RFO step: Lambda0=3.721923323D-07 Lambda=-2.28182386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108017 RMS(Int)= 0.01467389 Iteration 2 RMS(Cart)= 0.00292833 RMS(Int)= 0.01181224 SLEqS3 Cycle: 75 Max:0.341922E-01 RMS: 1199.13 Conv:0.764680E-02 Iteration 3 RMS(Cart)= 0.00225515 RMS(Int)= 0.01044893 SLEqS3 Cycle: 841 Max:0.472065E-01 RMS:0.782011E-02 Conv:0.226829E-05 SLEqS3 Cycle: 841 Max:0.472065E-01 RMS:0.782010E-02 Conv:0.226829E-05 Iteration 4 RMS(Cart)= 0.01400128 RMS(Int)= 0.00645278 SLEqS3 Cycle: 29 Max:0.539732E-01 RMS:0.878953E-02 Conv:0.894916E-04 Iteration 5 RMS(Cart)= 0.00678639 RMS(Int)= 0.00556430 SLEqS3 Cycle: 29 Max:0.556793E-01 RMS:0.886725E-02 Conv:0.375022E-04 Iteration 6 RMS(Cart)= 0.00131052 RMS(Int)= 0.00552242 SLEqS3 Cycle: 841 Max:0.302358E-01 RMS:0.584091E-02 Conv:0.790060E-05 SLEqS3 Cycle: 841 Max:0.557343E-01 RMS:0.879588E-02 Conv:0.790060E-05 Iteration 7 RMS(Cart)= 0.00055771 RMS(Int)= 0.00551815 SLEqS3 Cycle: 29 Max:0.556824E-01 RMS:0.879075E-02 Conv:0.471021E-05 Iteration 8 RMS(Cart)= 0.00023472 RMS(Int)= 0.00551744 SLEqS3 Cycle: 29 Max:0.559811E-01 RMS:0.883995E-02 Conv:0.120383E-04 Iteration 9 RMS(Cart)= 0.00018346 RMS(Int)= 0.00551703 SLEqS3 Cycle: 30 Max:0.555494E-01 RMS: 1.04028 Conv:0.660316E-05 Iteration 10 RMS(Cart)= 0.00156625 RMS(Int)= 0.00551699 SLEqS3 Cycle: 841 Max:0.303947E-01 RMS:0.582974E-02 Conv:0.228301E-04 SLEqS3 Cycle: 841 Max:0.277294E-01 RMS:0.514097E-02 Conv:0.228301E-04 New curvilinear step failed, DQL= 6.27D+00 SP=-2.91D-03. ITry= 1 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00099889 RMS(Int)= 0.01286076 Iteration 2 RMS(Cart)= 0.00285110 RMS(Int)= 0.01048097 SLEqS3 Cycle: 75 Max:0.329463E-01 RMS: 725.281 Conv:0.468351E-02 Iteration 3 RMS(Cart)= 0.00278999 RMS(Int)= 0.00890180 SLEqS3 Cycle: 841 Max:0.505282E-01 RMS:0.787480E-02 Conv:0.164074E-04 SLEqS3 Cycle: 841 Max:0.504483E-01 RMS:0.785883E-02 Conv:0.164074E-04 Iteration 4 RMS(Cart)= 0.01962808 RMS(Int)= 0.00497095 SLEqS3 Cycle: 241 Max:0.253314E-01 RMS:0.483799E-02 Conv:0.923996E-04 New curvilinear step failed, DQL= 6.27D+00 SP=-4.13D-03. ITry= 2 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00092148 RMS(Int)= 0.01133012 Iteration 2 RMS(Cart)= 0.00283089 RMS(Int)= 0.00911500 SLEqS3 Cycle: 75 Max:0.388809E-01 RMS: 484.823 Conv:0.316807E-02 Iteration 3 RMS(Cart)= 0.01265830 RMS(Int)= 0.00519086 SLEqS3 Cycle: 44 Max:0.461001E-01 RMS:0.710149E-02 Conv:0.431837E-04 Iteration 4 RMS(Cart)= 0.00629920 RMS(Int)= 0.00441158 SLEqS3 Cycle: 841 Max:0.321723E-01 RMS:0.572165E-02 Conv:0.876989E-05 SLEqS3 Cycle: 841 Max:0.249041E-01 RMS:0.492636E-02 Conv:0.876989E-05 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00441157 ITry= 3 IFail=0 DXMaxC= 9.43D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 0.00005 0.00000 0.00026 0.00021 2.89792 R2 2.89925 0.00002 0.00000 0.00016 0.00041 2.89966 R3 2.07720 0.00008 0.00000 0.00043 0.00044 2.07764 R4 2.08109 -0.00019 0.00000 -0.00061 -0.00049 2.08060 R5 2.89586 -0.00000 0.00000 -0.00003 0.00010 2.89596 R6 2.07836 -0.00015 0.00000 -0.00044 -0.00031 2.07805 R7 2.07773 0.00013 0.00000 0.00037 0.00025 2.07798 R8 2.07197 -0.00002 0.00000 -0.00007 -0.00004 2.07193 R9 2.07371 -0.00003 0.00000 -0.00009 -0.00010 2.07361 R10 2.07325 0.00008 0.00000 0.00024 0.00026 2.07351 R11 2.08171 -0.00016 0.00000 -0.00050 -0.00044 2.08127 R12 2.07671 0.00026 0.00000 0.00085 0.00072 2.07743 R13 2.89335 0.00008 0.00000 0.00005 0.00003 2.89337 R14 2.74062 -0.00115 0.00000 -0.00274 -0.00225 2.73837 R15 2.07339 0.00003 0.00000 0.00012 0.00008 2.07347 R16 2.32537 0.00045 0.00000 0.00642 0.00002 2.32539 R17 2.85132 -0.00028 0.00000 0.00217 0.00130 2.85262 R18 2.05369 0.00009 0.00000 -0.00028 -0.00021 2.05348 R19 4.44273 -0.00045 0.00000 -0.00753 -0.00663 4.43610 R20 2.06411 0.00004 0.00000 0.00045 0.00038 2.06449 R21 2.06559 0.00024 0.00000 0.00018 -0.00022 2.06537 R22 2.07618 0.00082 0.00000 0.00362 0.00637 2.08255 R23 5.97974 -0.00033 0.00000 -0.02714 -0.02041 5.95933 R24 5.75934 -0.00025 0.00000 0.00966 0.00943 5.76877 R25 2.77419 0.00037 0.00000 0.00196 0.00002 2.77421 R26 2.58967 -0.00131 0.00000 -0.00742 -0.00796 2.58172 R27 2.11226 -0.00019 0.00000 0.00035 0.00053 2.11280 R28 2.11475 0.00066 0.00000 0.00194 0.00161 2.11636 R29 2.12534 -0.00080 0.00000 -0.00450 -0.00146 2.12388 A1 1.98428 -0.00004 0.00000 -0.00066 0.00000 1.98428 A2 1.91279 0.00016 0.00000 0.00108 0.00054 1.91333 A3 1.90527 -0.00014 0.00000 -0.00162 -0.00131 1.90395 A4 1.90218 -0.00010 0.00000 -0.00002 -0.00028 1.90190 A5 1.90383 0.00013 0.00000 0.00122 0.00095 1.90478 A6 1.85074 -0.00000 0.00000 0.00005 0.00012 1.85086 A7 1.97706 -0.00003 0.00000 0.00005 -0.00010 1.97696 A8 1.90581 0.00007 0.00000 0.00071 0.00061 1.90642 A9 1.90664 -0.00003 0.00000 -0.00059 -0.00042 1.90622 A10 1.91046 -0.00006 0.00000 -0.00074 -0.00068 1.90978 A11 1.90892 0.00006 0.00000 0.00069 0.00069 1.90961 A12 1.85068 -0.00001 0.00000 -0.00013 -0.00011 1.85057 A13 1.94661 -0.00000 0.00000 -0.00004 -0.00001 1.94660 A14 1.93878 0.00004 0.00000 0.00047 0.00045 1.93923 A15 1.93968 -0.00002 0.00000 -0.00028 -0.00026 1.93942 A16 1.87949 -0.00001 0.00000 0.00000 -0.00001 1.87949 A17 1.87987 0.00001 0.00000 0.00001 -0.00002 1.87985 A18 1.87635 -0.00002 0.00000 -0.00018 -0.00016 1.87619 A19 1.91618 0.00007 0.00000 0.00057 0.00102 1.91719 A20 1.89952 -0.00016 0.00000 -0.00088 -0.00079 1.89873 A21 1.95916 0.00018 0.00000 0.00142 0.00031 1.95947 A22 1.85539 0.00005 0.00000 -0.00021 -0.00028 1.85511 A23 1.91286 -0.00022 0.00000 -0.00224 -0.00140 1.91146 A24 1.91781 0.00009 0.00000 0.00127 0.00112 1.91893 A25 2.06638 -0.00021 0.00000 0.00065 0.00536 2.07175 A26 1.93690 -0.00006 0.00000 -0.00212 -0.00354 1.93335 A27 1.83202 0.00028 0.00000 0.00885 0.00677 1.83879 A28 1.94349 0.00015 0.00000 0.00259 0.00193 1.94542 A29 1.79783 -0.00001 0.00000 -0.01201 -0.01631 1.78152 A30 1.86748 -0.00014 0.00000 0.00195 0.00545 1.87293 A31 2.07529 0.00007 0.00000 -0.00001 -0.00163 2.07366 A32 1.99743 -0.00006 0.00000 -0.00253 -0.00150 1.99593 A33 1.93070 0.00003 0.00000 0.00235 0.00378 1.93448 A34 1.98489 0.00006 0.00000 0.00212 0.00120 1.98610 A35 1.78713 -0.00005 0.00000 -0.00193 -0.00108 1.78605 A36 1.61503 -0.00009 0.00000 0.00030 0.00021 1.61524 A37 1.95848 -0.00020 0.00000 -0.00422 -0.00302 1.95546 A38 1.95690 0.00024 0.00000 0.00311 0.00267 1.95957 A39 1.86416 0.00001 0.00000 0.00511 0.00053 1.86468 A40 1.89850 -0.00003 0.00000 -0.00066 -0.00081 1.89769 A41 1.90900 -0.00015 0.00000 -0.00186 -0.00036 1.90864 A42 1.87434 0.00013 0.00000 -0.00140 0.00114 1.87548 A43 1.29538 -0.00019 0.00000 0.00785 0.00579 1.30118 A44 1.86003 0.00018 0.00000 -0.02288 -0.02494 1.83509 A45 3.14159 0.00120 0.00000 0.05523 0.00000 3.14159 A46 1.79936 0.00040 0.00000 -0.00584 -0.00823 1.79113 A47 1.99040 -0.00008 0.00000 0.00206 -0.00202 1.98838 A48 1.99831 0.00056 0.00000 0.00582 0.00759 2.00590 A49 1.99306 -0.00101 0.00000 -0.01603 -0.01148 1.98158 A50 1.83021 -0.00013 0.00000 -0.00047 -0.00037 1.82985 A51 1.81540 0.00020 0.00000 0.00134 0.00502 1.82042 A52 1.81576 0.00054 0.00000 0.00839 0.00207 1.81782 A53 1.57824 -0.00015 0.00000 -0.06072 -0.03199 1.54625 A54 0.75589 0.00011 0.00000 0.00552 0.00414 0.76003 D1 3.12568 0.00005 0.00000 -0.00086 -0.00033 3.12534 D2 -1.02361 0.00000 0.00000 -0.00127 -0.00083 -1.02444 D3 0.99315 0.00001 0.00000 -0.00135 -0.00085 0.99230 D4 -1.02418 0.00001 0.00000 -0.00055 -0.00030 -1.02447 D5 1.10972 -0.00004 0.00000 -0.00095 -0.00079 1.10893 D6 3.12648 -0.00003 0.00000 -0.00104 -0.00081 3.12567 D7 0.99578 0.00002 0.00000 -0.00079 -0.00059 0.99518 D8 3.12967 -0.00004 0.00000 -0.00120 -0.00109 3.12858 D9 -1.13675 -0.00003 0.00000 -0.00129 -0.00111 -1.13786 D10 -1.02450 0.00001 0.00000 -0.00282 -0.00249 -1.02699 D11 0.99967 0.00001 0.00000 -0.00325 -0.00271 0.99696 D12 3.12648 0.00011 0.00000 -0.00133 -0.00164 3.12484 D13 3.11951 -0.00010 0.00000 -0.00374 -0.00298 3.11653 D14 -1.13951 -0.00010 0.00000 -0.00418 -0.00320 -1.14271 D15 0.98730 0.00001 0.00000 -0.00225 -0.00213 0.98518 D16 1.10620 -0.00011 0.00000 -0.00446 -0.00348 1.10272 D17 3.13037 -0.00011 0.00000 -0.00490 -0.00370 3.12667 D18 -1.02601 -0.00000 0.00000 -0.00297 -0.00263 -1.02863 D19 3.13976 0.00000 0.00000 -0.00060 -0.00057 3.13919 D20 -1.04652 0.00001 0.00000 -0.00030 -0.00028 -1.04680 D21 1.04177 0.00000 0.00000 -0.00041 -0.00036 1.04141 D22 1.00845 -0.00002 0.00000 -0.00101 -0.00079 1.00766 D23 3.10536 -0.00001 0.00000 -0.00071 -0.00050 3.10486 D24 -1.08954 -0.00002 0.00000 -0.00081 -0.00058 -1.09012 D25 -1.01217 -0.00000 0.00000 -0.00083 -0.00067 -1.01285 D26 1.08473 0.00001 0.00000 -0.00053 -0.00038 1.08435 D27 -3.11017 -0.00000 0.00000 -0.00063 -0.00046 -3.11063 D28 3.13582 -0.00001 0.00000 0.01922 0.01886 -3.12851 D29 0.85671 0.00003 0.00000 0.01694 0.01447 0.87118 D30 -1.15480 0.00007 0.00000 0.01079 0.00604 -1.14876 D31 1.00173 -0.00006 0.00000 0.01912 0.01834 1.02007 D32 -1.27738 -0.00002 0.00000 0.01684 0.01395 -1.26343 D33 2.99429 0.00002 0.00000 0.01069 0.00553 2.99982 D34 -1.03102 -0.00004 0.00000 0.01994 0.01885 -1.01217 D35 2.97306 0.00000 0.00000 0.01765 0.01446 2.98751 D36 0.96154 0.00003 0.00000 0.01151 0.00603 0.96758 D37 0.95715 -0.00004 0.00000 -0.00339 -0.00129 0.95586 D38 -2.89828 0.00008 0.00000 -0.00314 -0.00338 -2.90167 D39 -1.10266 -0.00004 0.00000 -0.00271 -0.00178 -1.10444 D40 -3.04992 -0.00018 0.00000 -0.00324 0.00067 -3.04925 D41 -0.62216 -0.00006 0.00000 -0.00298 -0.00142 -0.62359 D42 1.17346 -0.00018 0.00000 -0.00256 0.00018 1.17364 D43 -1.05394 -0.00027 0.00000 -0.00627 -0.00088 -1.05482 D44 1.37382 -0.00015 0.00000 -0.00602 -0.00298 1.37084 D45 -3.11374 -0.00028 0.00000 -0.00559 -0.00138 -3.11512 D46 1.79557 -0.00022 0.00000 0.20460 0.16495 1.96052 D47 -2.31400 -0.00033 0.00000 0.20365 0.16625 -2.14774 D48 -0.26361 -0.00023 0.00000 0.20180 0.16311 -0.10050 D49 3.09346 -0.00007 0.00000 -0.01820 -0.01603 3.07743 D50 -1.04695 -0.00008 0.00000 -0.01990 -0.01736 -1.06431 D51 1.00168 0.00022 0.00000 -0.01674 -0.01417 0.98750 D52 0.66088 -0.00014 0.00000 -0.01667 -0.01291 0.64796 D53 2.80365 -0.00015 0.00000 -0.01837 -0.01424 2.78941 D54 -1.43091 0.00015 0.00000 -0.01521 -0.01105 -1.44196 D55 -1.05649 -0.00003 0.00000 -0.01670 -0.01298 -1.06947 D56 1.08628 -0.00005 0.00000 -0.01840 -0.01430 1.07198 D57 3.13491 0.00025 0.00000 -0.01524 -0.01112 3.12379 D58 1.80317 0.00010 0.00000 0.00560 0.00391 1.80707 D59 -0.42555 0.00003 0.00000 0.00552 0.00442 -0.42113 D60 -2.43211 -0.00000 0.00000 0.00353 0.00328 -2.42882 D61 -0.73054 0.00000 0.00000 0.00773 0.00633 -0.72421 D62 1.44581 -0.00011 0.00000 0.00399 0.00372 1.44953 D63 -2.77307 -0.00023 0.00000 0.00065 0.00349 -2.76958 D64 0.38479 -0.00051 0.00000 0.00950 0.00699 0.39178 D65 -1.73857 -0.00020 0.00000 0.01259 0.01052 -1.72806 D66 2.48711 -0.00016 0.00000 0.01517 0.01103 2.49815 D67 0.61673 -0.00015 0.00000 -0.00943 -0.00747 0.60926 D68 -2.61565 -0.00065 0.00000 -0.09220 -0.06881 -2.68446 D69 1.31191 -0.00078 0.00000 -0.22148 -0.17091 1.14100 D70 2.29741 -0.00012 0.00000 -0.04315 -0.04114 2.25627 D71 -1.87757 0.00008 0.00000 -0.03754 -0.03724 -1.91480 D72 0.21322 0.00045 0.00000 -0.03425 -0.03758 0.17563 D73 0.76295 -0.00009 0.00000 0.04073 0.02473 0.78768 D74 -1.41737 0.00049 0.00000 0.04708 0.03073 -1.38664 D75 2.95350 0.00037 0.00000 0.04415 0.02860 2.98211 Item Value Threshold Converged? Maximum Force 0.001309 0.000015 NO RMS Force 0.000282 0.000010 NO Maximum Displacement 0.094347 0.000060 NO RMS Displacement 0.020534 0.000040 NO Predicted change in Energy=-1.296967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023868 0.121663 0.162469 2 6 0 0.069085 -0.323794 1.626909 3 6 0 1.497423 -0.288330 2.181054 4 1 0 1.530608 -0.609352 3.228896 5 1 0 2.159948 -0.949731 1.608614 6 1 0 1.916761 0.724289 2.128794 7 1 0 -0.577974 0.317849 2.242419 8 1 0 -0.334561 -1.342240 1.721773 9 6 0 -1.446886 0.068271 -0.409067 10 1 0 -1.839378 -0.958448 -0.339819 11 1 0 -2.102748 0.691862 0.215031 12 6 0 -1.505937 0.541475 -1.864016 13 6 0 -2.789006 0.563507 -2.537142 14 6 0 -3.928584 1.326342 -1.906140 15 1 0 -4.821791 1.323568 -2.535177 16 1 0 -4.192610 0.936015 -0.920000 17 1 0 -3.581488 2.363287 -1.769184 18 1 0 -2.727314 0.680282 -3.615742 19 1 0 -0.743676 0.034917 -2.469226 20 1 0 0.363144 1.145896 0.062771 21 1 0 0.634978 -0.513548 -0.449614 22 1 0 -1.212415 1.736025 -1.830313 23 8 0 -0.862240 3.161131 -1.790105 24 6 0 -0.879991 3.510336 -3.110788 25 1 0 -1.492338 4.419433 -3.331232 26 1 0 0.124886 3.726551 -3.555444 27 1 0 -1.311207 2.716332 -3.779202 28 35 0 -3.674790 -1.602967 -2.717294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533511 0.000000 3 C 2.560684 1.532476 0.000000 4 H 3.514791 2.187226 1.096417 0.000000 5 H 2.829889 2.182622 1.097306 1.771226 0.000000 6 H 2.827654 2.182721 1.097257 1.771423 1.769766 7 H 2.161415 1.099656 2.162981 2.505785 3.082967 8 H 2.161242 1.099619 2.162829 2.507469 2.527735 9 C 1.534433 2.568478 3.937619 4.749676 4.256362 10 H 2.171408 2.813012 4.235339 4.920813 4.448717 11 H 2.156300 2.782411 4.217493 4.896715 4.775717 12 C 2.545470 3.926314 5.106010 6.040097 5.265128 13 C 3.889616 5.127895 6.431211 7.299443 6.630937 14 C 4.580087 5.584509 6.982397 7.740690 7.389467 15 H 5.633998 6.630040 8.048199 8.792821 8.431108 16 H 4.383300 5.122100 6.594849 7.235795 7.092597 17 H 4.627399 5.663968 6.959223 7.742797 7.439737 18 H 4.679269 6.026061 7.238056 8.163463 7.337313 19 H 2.729738 4.191369 5.172245 6.168959 5.101896 20 H 1.099442 2.166330 2.798341 3.803711 3.163825 21 H 1.101007 2.160599 2.777579 3.787185 2.598478 22 H 2.826657 4.223444 5.247123 6.214545 5.514738 23 O 3.708609 4.968707 5.765145 6.718083 6.130587 24 C 4.788555 6.168230 6.934374 7.935642 7.169810 25 H 5.730025 7.037003 7.841365 8.801260 8.158995 26 H 5.180755 6.577628 7.135162 8.173334 7.257864 27 H 4.891454 6.354023 7.241619 8.261328 7.383596 28 Br 4.959497 5.875796 7.243885 7.964962 7.292761 6 7 8 9 10 6 H 0.000000 7 H 2.530178 0.000000 8 H 3.082962 1.756763 0.000000 9 C 4.264413 2.801371 2.786985 0.000000 10 H 4.799399 3.144524 2.581071 1.101362 0.000000 11 H 4.451964 2.564200 3.087770 1.099326 1.760893 12 C 5.262206 4.215915 4.216442 1.531106 2.164285 13 C 6.628804 5.271927 5.272051 2.564225 2.836612 14 C 7.128198 5.427172 5.761951 3.159556 3.469641 15 H 8.217046 6.468917 6.735235 4.181638 4.349940 16 H 6.831133 4.842378 5.201341 2.924557 3.076248 17 H 6.936229 5.412751 6.038231 3.416656 4.013970 18 H 7.387087 6.250526 6.189097 3.506682 3.769024 19 H 5.356766 4.723040 4.430396 2.177125 2.592627 20 H 2.619146 2.514404 3.070814 2.158730 3.072694 21 H 3.134229 3.067494 2.518264 2.162017 2.516432 22 H 5.146831 4.359001 4.781595 2.203706 3.142426 23 O 5.386911 4.942298 5.735162 3.437275 4.475384 24 C 6.560266 6.240193 6.870125 4.412310 5.344972 25 H 7.422124 6.980304 7.750495 5.241539 6.163651 26 H 6.673451 6.762284 7.331627 5.074758 6.012304 27 H 7.020856 6.523057 6.905546 4.288176 5.060863 28 Br 7.756683 6.154556 5.561512 3.617251 3.071893 11 12 13 14 15 11 H 0.000000 12 C 2.168234 0.000000 13 C 2.839346 1.449085 0.000000 14 C 2.869775 2.546960 1.509542 0.000000 15 H 3.918660 3.472321 2.170233 1.092481 0.000000 16 H 2.390697 2.874898 2.173480 1.092949 1.776194 17 H 2.986209 2.763313 2.111159 1.102038 1.790562 18 H 3.881371 2.139994 1.086656 2.187049 2.443005 19 H 3.079592 1.097234 2.113621 3.482596 4.277381 20 H 2.511962 2.751600 4.127320 4.725262 5.802108 21 H 3.064296 2.774370 4.152287 5.131546 6.123798 22 H 2.463007 1.230545 2.088072 2.747938 3.700615 23 O 3.414194 2.698593 3.319358 3.575245 4.428297 24 C 4.527692 3.280302 3.557697 3.938899 4.544345 25 H 5.181059 4.146259 4.144887 4.187290 4.615555 26 H 5.328055 3.957932 4.419564 4.991175 5.593289 27 H 4.547408 2.904455 2.891584 3.505866 3.976379 28 Br 4.041793 3.167118 2.347483 3.050120 3.148553 16 17 18 19 20 16 H 0.000000 17 H 1.769658 0.000000 18 H 3.078883 2.640435 0.000000 19 H 3.886801 3.736915 2.380297 0.000000 20 H 4.665275 4.516439 4.826923 2.978311 0.000000 21 H 5.062422 5.272194 4.770179 2.506060 1.757893 22 H 3.217181 2.451469 2.568515 1.876617 2.532668 23 O 4.098730 2.833955 3.600842 3.201324 2.999315 24 C 4.732877 3.227028 3.417131 3.536766 4.148184 25 H 5.023915 3.321488 3.948083 4.530731 5.067358 26 H 5.776974 4.334330 4.173540 3.944925 4.450621 27 H 4.432500 3.052702 2.485474 3.037781 4.475542 28 Br 3.153543 4.079067 2.630237 3.366843 5.620491 21 22 23 24 25 21 H 0.000000 22 H 3.221765 0.000000 23 O 4.188299 1.468049 0.000000 24 C 5.056542 2.213210 1.366185 0.000000 25 H 6.096188 3.087361 2.086964 1.118044 0.000000 26 H 5.280608 2.954089 2.100128 1.119931 1.773631 27 H 5.030499 2.183788 2.087085 1.123907 1.770321 28 Br 4.990322 4.242510 5.609522 5.840514 6.435007 26 27 28 26 H 0.000000 27 H 1.770020 0.000000 28 Br 6.598772 5.036915 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 -2.397504 -0.566829 0.270836 2 6 0 -3.306770 -1.574087 -0.443532 3 6 0 -4.711444 -1.658264 0.163337 4 1 0 -5.337281 -2.383738 -0.369715 5 1 0 -4.669368 -1.964367 1.216242 6 1 0 -5.218736 -0.686178 0.122397 7 1 0 -3.383295 -1.302606 -1.506399 8 1 0 -2.837037 -2.567974 -0.417057 9 6 0 -0.981290 -0.491185 -0.314911 10 1 0 -0.501199 -1.480962 -0.261514 11 1 0 -1.052749 -0.240338 -1.382847 12 6 0 -0.109272 0.539955 0.406631 13 6 0 1.253185 0.737571 -0.045594 14 6 0 1.496532 1.072555 -1.497243 15 1 0 2.552821 1.260739 -1.703047 16 1 0 1.142811 0.286165 -2.168815 17 1 0 0.913927 1.981809 -1.717050 18 1 0 1.877517 1.298690 0.644462 19 1 0 -0.154666 0.395717 1.493395 20 1 0 -2.853370 0.432974 0.234053 21 1 0 -2.333264 -0.832969 1.337260 22 1 0 -0.623004 1.630649 0.160243 23 8 0 -1.235890 2.931855 -0.133699 24 6 0 -0.451683 3.798027 0.574275 25 1 0 -0.076060 4.663485 -0.025654 26 1 0 -0.945689 4.260429 1.466680 27 1 0 0.478589 3.323816 0.990068 28 35 0 2.518761 -1.219333 0.236403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7638453 0.4067360 0.2853148 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 784.7947840363 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000308 -0.000527 0.003422 Ang= 0.40 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= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1495 479. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1419 334. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69813102 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028659 0.000094992 0.000013706 2 6 -0.000050648 -0.000003579 -0.000003790 3 6 -0.000031316 0.000016671 0.000006306 4 1 -0.000006870 0.000014114 -0.000002837 5 1 0.000004695 0.000013062 0.000003921 6 1 -0.000009750 0.000004342 -0.000003973 7 1 0.000034309 -0.000024972 -0.000012707 8 1 -0.000012475 -0.000038139 0.000021655 9 6 -0.000289933 0.000310355 -0.000084790 10 1 0.000025713 0.000000362 -0.000119378 11 1 -0.000014064 -0.000022763 0.000089210 12 6 -0.000608678 0.000070637 0.000821470 13 6 -0.000683394 -0.000418804 0.000898592 14 6 0.000865614 0.000733080 0.000093803 15 1 -0.000034498 0.000115044 0.000097885 16 1 -0.000001095 -0.000475424 0.000039031 17 1 -0.000406427 -0.001002256 -0.000846123 18 1 -0.000106166 0.000015807 -0.000065416 19 1 -0.000032266 0.000202519 -0.000184620 20 1 -0.000113821 -0.000112586 -0.000178107 21 1 -0.000001057 -0.000009538 0.000066588 22 1 0.001580154 -0.000633376 -0.001535318 23 8 0.000058564 0.000033058 0.002666074 24 6 -0.000596282 0.000121107 -0.001429693 25 1 0.000029439 -0.000162487 -0.000453765 26 1 0.000410782 0.000198499 0.000125476 27 1 -0.000161282 0.000561250 -0.000095554 28 35 0.000122095 0.000399025 0.000072355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666074 RMS 0.000512753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043321 RMS 0.000310372 Search for a saddle point. Step number 52 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04910 -0.00048 0.00171 0.00192 0.00229 Eigenvalues --- 0.00273 0.00342 0.00455 0.00678 0.01025 Eigenvalues --- 0.01342 0.01653 0.02306 0.02559 0.02910 Eigenvalues --- 0.03250 0.03615 0.03711 0.03885 0.03967 Eigenvalues --- 0.03995 0.04025 0.04086 0.04381 0.04712 Eigenvalues --- 0.04720 0.04857 0.05362 0.05882 0.06389 Eigenvalues --- 0.06678 0.06972 0.07110 0.07315 0.07491 Eigenvalues --- 0.07668 0.08205 0.08542 0.09919 0.10955 Eigenvalues --- 0.11427 0.11828 0.12485 0.12800 0.13439 Eigenvalues --- 0.13532 0.13711 0.13835 0.15098 0.16121 Eigenvalues --- 0.16605 0.19529 0.20110 0.22491 0.22840 Eigenvalues --- 0.26728 0.27319 0.27660 0.27772 0.28398 Eigenvalues --- 0.29393 0.30928 0.31166 0.32099 0.32233 Eigenvalues --- 0.32405 0.32859 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33702 0.33936 0.34475 Eigenvalues --- 0.35187 0.38266 0.40677 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71665 0.46144 0.39734 -0.11948 -0.10441 A35 D61 D63 R26 D52 1 -0.08974 -0.08083 -0.07215 0.06404 -0.06097 RFO step: Lambda0=1.703763977D-06 Lambda=-4.83185671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119506 RMS(Int)= 0.03016721 Iteration 2 RMS(Cart)= 0.00276992 RMS(Int)= 0.01017754 Iteration 3 RMS(Cart)= 0.00211594 RMS(Int)= 0.00856843 SLEqS3 Cycle: 75 Max:0.322530E-01 RMS: 3988.53 Conv:0.220559E-01 Iteration 4 RMS(Cart)= 0.02218722 RMS(Int)= 0.00309090 Iteration 5 RMS(Cart)= 0.00232115 RMS(Int)= 0.00284384 SLEqS3 Cycle: 841 Max:0.102165E-01 RMS:0.196683E-02 Conv:0.706033E-02 SLEqS3 Cycle: 75 Max:0.319732E-01 RMS: 1271.61 Conv:0.706033E-02 Iteration 6 RMS(Cart)= 0.00230016 RMS(Int)= 0.00268615 SLEqS3 Cycle: 15 Max:0.319883E-01 RMS: 318.496 Conv:0.176815E-02 Iteration 7 RMS(Cart)= 0.00296723 RMS(Int)= 0.00247164 SLEqS3 Cycle: 15 Max:0.318500E-01 RMS: 683.394 Conv:0.378989E-02 Iteration 8 RMS(Cart)= 0.00212740 RMS(Int)= 0.00235526 Iteration 9 RMS(Cart)= 0.00223093 RMS(Int)= 0.00177002 SLEqS3 Cycle: 841 Max:0.748498E-02 RMS:0.157750E-02 Conv:0.111015E-04 Iteration 10 RMS(Cart)= 0.00769856 RMS(Int)= 0.00102681 Iteration 11 RMS(Cart)= 0.00002916 RMS(Int)= 0.00017562 Iteration 12 RMS(Cart)= 0.00000187 RMS(Int)= 0.00017561 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89792 0.00001 0.00000 -0.00009 -0.00009 2.89783 R2 2.89966 -0.00019 0.00000 -0.00068 -0.00068 2.89898 R3 2.07764 -0.00013 0.00000 -0.00056 -0.00056 2.07709 R4 2.08060 -0.00003 0.00000 -0.00007 -0.00007 2.08053 R5 2.89596 -0.00004 0.00000 -0.00005 -0.00005 2.89591 R6 2.07805 -0.00004 0.00000 -0.00007 -0.00007 2.07798 R7 2.07798 0.00004 0.00000 0.00014 0.00014 2.07812 R8 2.07193 -0.00001 0.00000 0.00001 0.00001 2.07194 R9 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 R10 2.07351 -0.00000 0.00000 0.00002 0.00002 2.07354 R11 2.08127 -0.00002 0.00000 0.00010 0.00010 2.08137 R12 2.07743 0.00005 0.00000 -0.00024 -0.00024 2.07719 R13 2.89337 -0.00029 0.00000 -0.00079 -0.00079 2.89259 R14 2.73837 -0.00005 0.00000 0.00903 0.00911 2.74749 R15 2.07347 -0.00002 0.00000 0.00009 0.00009 2.07356 R16 2.32539 0.00027 0.00000 0.00914 0.00937 2.33476 R17 2.85262 -0.00063 0.00000 -0.00836 -0.00847 2.84416 R18 2.05348 0.00006 0.00000 0.00142 0.00142 2.05490 R19 4.43610 -0.00019 0.00000 -0.00990 -0.00985 4.42625 R20 2.06449 -0.00003 0.00000 -0.00035 -0.00035 2.06414 R21 2.06537 0.00028 0.00000 0.00149 0.00152 2.06689 R22 2.08255 -0.00102 0.00000 -0.00294 -0.00317 2.07938 R23 5.95933 -0.00033 0.00000 0.00707 0.00707 5.96640 R24 5.76877 0.00009 0.00000 -0.01097 -0.01110 5.75767 R25 2.77421 0.00055 0.00000 -0.02213 -0.02190 2.75231 R26 2.58172 0.00197 0.00000 0.00799 0.00808 2.58979 R27 2.11280 -0.00006 0.00000 -0.00115 -0.00115 2.11165 R28 2.11636 0.00036 0.00000 -0.00000 -0.00000 2.11636 R29 2.12388 -0.00014 0.00000 0.00141 0.00124 2.12512 A1 1.98428 -0.00008 0.00000 0.00040 0.00039 1.98467 A2 1.91333 0.00016 0.00000 0.00137 0.00136 1.91469 A3 1.90395 -0.00002 0.00000 0.00028 0.00028 1.90423 A4 1.90190 -0.00011 0.00000 -0.00529 -0.00529 1.89661 A5 1.90478 0.00008 0.00000 0.00214 0.00214 1.90692 A6 1.85086 -0.00002 0.00000 0.00118 0.00118 1.85204 A7 1.97696 -0.00001 0.00000 0.00020 0.00020 1.97716 A8 1.90642 0.00001 0.00000 -0.00027 -0.00027 1.90615 A9 1.90622 0.00002 0.00000 0.00056 0.00056 1.90678 A10 1.90978 -0.00002 0.00000 -0.00077 -0.00077 1.90901 A11 1.90961 0.00001 0.00000 0.00040 0.00040 1.91001 A12 1.85057 -0.00000 0.00000 -0.00013 -0.00013 1.85044 A13 1.94660 -0.00001 0.00000 0.00012 0.00012 1.94672 A14 1.93923 0.00001 0.00000 0.00049 0.00049 1.93973 A15 1.93942 -0.00001 0.00000 -0.00051 -0.00051 1.93892 A16 1.87949 0.00000 0.00000 0.00006 0.00006 1.87955 A17 1.87985 0.00001 0.00000 -0.00006 -0.00006 1.87979 A18 1.87619 -0.00000 0.00000 -0.00011 -0.00011 1.87607 A19 1.91719 0.00003 0.00000 0.00240 0.00240 1.91960 A20 1.89873 -0.00003 0.00000 -0.00362 -0.00363 1.89510 A21 1.95947 0.00001 0.00000 -0.00122 -0.00123 1.95824 A22 1.85511 0.00001 0.00000 0.00130 0.00130 1.85641 A23 1.91146 -0.00006 0.00000 0.00201 0.00201 1.91348 A24 1.91893 0.00004 0.00000 -0.00076 -0.00076 1.91817 A25 2.07175 -0.00076 0.00000 -0.00304 -0.00298 2.06877 A26 1.93335 0.00051 0.00000 0.00634 0.00638 1.93973 A27 1.83879 -0.00015 0.00000 -0.02402 -0.02431 1.81448 A28 1.94542 -0.00001 0.00000 -0.00798 -0.00815 1.93727 A29 1.78152 0.00074 0.00000 0.02989 0.03030 1.81181 A30 1.87293 -0.00032 0.00000 -0.00031 -0.00033 1.87260 A31 2.07366 0.00012 0.00000 0.00454 0.00482 2.07848 A32 1.99593 0.00005 0.00000 0.00158 0.00147 1.99739 A33 1.93448 -0.00015 0.00000 -0.00741 -0.00743 1.92705 A34 1.98610 -0.00015 0.00000 -0.00691 -0.00700 1.97909 A35 1.78605 0.00014 0.00000 0.00305 0.00292 1.78897 A36 1.61524 -0.00006 0.00000 0.00492 0.00498 1.62021 A37 1.95546 0.00009 0.00000 0.00888 0.00878 1.96424 A38 1.95957 -0.00011 0.00000 -0.00833 -0.00817 1.95140 A39 1.86468 0.00009 0.00000 -0.01070 -0.01099 1.85369 A40 1.89769 -0.00001 0.00000 -0.00102 -0.00100 1.89669 A41 1.90864 -0.00015 0.00000 -0.00316 -0.00309 1.90555 A42 1.87548 0.00008 0.00000 0.01459 0.01477 1.89025 A43 1.30118 0.00000 0.00000 -0.00699 -0.00715 1.29403 A44 1.83509 0.00110 0.00000 0.04530 0.04430 1.87938 A45 3.14159 0.00204 0.00000 -0.01039 -0.01000 3.13159 A46 1.79113 -0.00017 0.00000 0.01027 0.01134 1.80247 A47 1.98838 0.00055 0.00000 0.00465 0.00446 1.99285 A48 2.00590 -0.00041 0.00000 -0.01229 -0.01226 1.99364 A49 1.98158 0.00007 0.00000 0.00867 0.00898 1.99055 A50 1.82985 -0.00009 0.00000 -0.00071 -0.00069 1.82915 A51 1.82042 -0.00050 0.00000 -0.00702 -0.00723 1.81319 A52 1.81782 0.00036 0.00000 0.00665 0.00668 1.82451 A53 1.54625 -0.00027 0.00000 0.02466 0.02426 1.57050 A54 0.76003 -0.00006 0.00000 -0.00491 -0.00490 0.75513 D1 3.12534 0.00006 0.00000 0.01307 0.01307 3.13842 D2 -1.02444 0.00004 0.00000 0.01202 0.01202 -1.01242 D3 0.99230 0.00005 0.00000 0.01202 0.01202 1.00432 D4 -1.02447 -0.00003 0.00000 0.00751 0.00751 -1.01697 D5 1.10893 -0.00005 0.00000 0.00646 0.00645 1.11538 D6 3.12567 -0.00004 0.00000 0.00645 0.00645 3.13212 D7 0.99518 0.00002 0.00000 0.00984 0.00984 1.00502 D8 3.12858 0.00000 0.00000 0.00879 0.00879 3.13737 D9 -1.13786 0.00001 0.00000 0.00878 0.00878 -1.12907 D10 -1.02699 -0.00003 0.00000 -0.00965 -0.00965 -1.03664 D11 0.99696 -0.00001 0.00000 -0.00882 -0.00882 0.98814 D12 3.12484 0.00003 0.00000 -0.01309 -0.01309 3.11175 D13 3.11653 -0.00009 0.00000 -0.00777 -0.00777 3.10876 D14 -1.14271 -0.00008 0.00000 -0.00694 -0.00695 -1.14965 D15 0.98518 -0.00004 0.00000 -0.01122 -0.01122 0.97396 D16 1.10272 -0.00005 0.00000 -0.00745 -0.00744 1.09527 D17 3.12667 -0.00003 0.00000 -0.00662 -0.00662 3.12005 D18 -1.02863 0.00000 0.00000 -0.01089 -0.01089 -1.03952 D19 3.13919 -0.00001 0.00000 -0.00033 -0.00033 3.13886 D20 -1.04680 -0.00001 0.00000 0.00016 0.00016 -1.04664 D21 1.04141 -0.00001 0.00000 0.00001 0.00001 1.04141 D22 1.00766 -0.00001 0.00000 0.00044 0.00044 1.00811 D23 3.10486 0.00000 0.00000 0.00094 0.00094 3.10579 D24 -1.09012 -0.00000 0.00000 0.00078 0.00078 -1.08934 D25 -1.01285 0.00000 0.00000 0.00081 0.00081 -1.01203 D26 1.08435 0.00001 0.00000 0.00131 0.00131 1.08565 D27 -3.11063 0.00001 0.00000 0.00115 0.00115 -3.10948 D28 -3.12851 -0.00021 0.00000 -0.01127 -0.01142 -3.13993 D29 0.87118 0.00000 0.00000 -0.00301 -0.00300 0.86817 D30 -1.14876 0.00021 0.00000 0.00756 0.00771 -1.14105 D31 1.02007 -0.00021 0.00000 -0.01493 -0.01508 1.00499 D32 -1.26343 -0.00000 0.00000 -0.00667 -0.00666 -1.27009 D33 2.99982 0.00021 0.00000 0.00390 0.00404 3.00386 D34 -1.01217 -0.00022 0.00000 -0.01724 -0.01739 -1.02956 D35 2.98751 -0.00001 0.00000 -0.00897 -0.00897 2.97854 D36 0.96758 0.00021 0.00000 0.00160 0.00174 0.96932 D37 0.95586 -0.00000 0.00000 0.00016 0.00017 0.95603 D38 -2.90167 -0.00003 0.00000 -0.00375 -0.00370 -2.90537 D39 -1.10444 -0.00016 0.00000 -0.00114 -0.00110 -1.10554 D40 -3.04925 0.00001 0.00000 -0.00171 -0.00171 -3.05096 D41 -0.62359 -0.00001 0.00000 -0.00562 -0.00559 -0.62917 D42 1.17364 -0.00014 0.00000 -0.00301 -0.00298 1.17065 D43 -1.05482 0.00004 0.00000 0.01042 0.01054 -1.04428 D44 1.37084 0.00001 0.00000 0.00651 0.00666 1.37750 D45 -3.11512 -0.00012 0.00000 0.00912 0.00927 -3.10586 D46 1.96052 0.00034 0.00000 0.37069 0.37096 2.33148 D47 -2.14774 -0.00022 0.00000 0.37085 0.37084 -1.77690 D48 -0.10050 -0.00001 0.00000 0.37555 0.37575 0.27525 D49 3.07743 0.00002 0.00000 0.02512 0.02510 3.10253 D50 -1.06431 -0.00000 0.00000 0.02421 0.02422 -1.04009 D51 0.98750 0.00009 0.00000 0.03068 0.03087 1.01837 D52 0.64796 -0.00003 0.00000 0.02576 0.02571 0.67368 D53 2.78941 -0.00005 0.00000 0.02485 0.02483 2.81424 D54 -1.44196 0.00004 0.00000 0.03132 0.03148 -1.41048 D55 -1.06947 0.00002 0.00000 0.02072 0.02073 -1.04874 D56 1.07198 -0.00001 0.00000 0.01981 0.01985 1.09183 D57 3.12379 0.00009 0.00000 0.02628 0.02650 -3.13290 D58 1.80707 0.00002 0.00000 -0.00519 -0.00494 1.80214 D59 -0.42113 -0.00013 0.00000 -0.00847 -0.00842 -0.42956 D60 -2.42882 0.00001 0.00000 -0.00307 -0.00293 -2.43176 D61 -0.72421 0.00002 0.00000 -0.00764 -0.00759 -0.73179 D62 1.44953 0.00006 0.00000 -0.00277 -0.00271 1.44682 D63 -2.76958 -0.00008 0.00000 0.00102 0.00132 -2.76826 D64 0.39178 -0.00002 0.00000 -0.03546 -0.03578 0.35601 D65 -1.72806 -0.00010 0.00000 -0.03796 -0.03806 -1.76612 D66 2.49815 -0.00006 0.00000 -0.04325 -0.04355 2.45460 D67 0.60926 -0.00007 0.00000 0.01152 0.01148 0.62073 D68 -2.68446 0.00041 0.00000 0.07497 0.07449 -2.60997 D69 1.14100 0.00011 0.00000 -0.35295 -0.35248 0.78852 D70 2.25627 0.00001 0.00000 -0.01415 -0.01403 2.24224 D71 -1.91480 -0.00000 0.00000 -0.02114 -0.02112 -1.93592 D72 0.17563 0.00021 0.00000 -0.01484 -0.01459 0.16104 D73 0.78768 0.00027 0.00000 0.01939 0.01909 0.80677 D74 -1.38664 -0.00011 0.00000 0.01323 0.01315 -1.37349 D75 2.98211 0.00004 0.00000 0.01413 0.01412 2.99623 Item Value Threshold Converged? Maximum Force 0.002043 0.000015 NO RMS Force 0.000310 0.000010 NO Maximum Displacement 0.121001 0.000060 NO RMS Displacement 0.028384 0.000040 NO Predicted change in Energy=-2.137725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028316 0.111034 0.147370 2 6 0 0.068039 -0.310789 1.618523 3 6 0 1.497751 -0.268056 2.168527 4 1 0 1.533236 -0.571831 3.221432 5 1 0 2.158573 -0.939112 1.605428 6 1 0 1.917628 0.743291 2.098690 7 1 0 -0.575926 0.342253 2.225158 8 1 0 -0.337345 -1.326753 1.731689 9 6 0 -1.455045 0.067610 -0.414713 10 1 0 -1.859752 -0.953722 -0.335927 11 1 0 -2.097231 0.704262 0.210194 12 6 0 -1.517336 0.534607 -1.871095 13 6 0 -2.807761 0.550395 -2.540721 14 6 0 -3.947293 1.309213 -1.915520 15 1 0 -4.852917 1.282465 -2.525630 16 1 0 -4.186630 0.932854 -0.916837 17 1 0 -3.606595 2.351106 -1.819691 18 1 0 -2.752940 0.666075 -3.620565 19 1 0 -0.763068 0.024014 -2.482973 20 1 0 0.366232 1.129887 0.027385 21 1 0 0.620361 -0.541076 -0.457698 22 1 0 -1.199278 1.727180 -1.815600 23 8 0 -0.815290 3.131064 -1.761421 24 6 0 -0.848389 3.517298 -3.075912 25 1 0 -1.450770 4.438823 -3.267201 26 1 0 0.157837 3.736750 -3.515904 27 1 0 -1.298006 2.752604 -3.767094 28 35 0 -3.671731 -1.620825 -2.700665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533463 0.000000 3 C 2.560793 1.532451 0.000000 4 H 3.514912 2.187295 1.096425 0.000000 5 H 2.830410 2.182955 1.097307 1.771273 0.000000 6 H 2.827383 2.182343 1.097268 1.771398 1.769701 7 H 2.161143 1.099618 2.162364 2.505329 3.082766 8 H 2.161665 1.099694 2.163156 2.507651 2.528995 9 C 1.534073 2.568466 3.937614 4.749764 4.260598 10 H 2.172887 2.819506 4.244437 4.930822 4.462735 11 H 2.153201 2.775268 4.207655 4.886333 4.770663 12 C 2.543776 3.924989 5.104269 6.038544 5.269759 13 C 3.891553 5.129442 6.433064 7.301099 6.638799 14 C 4.587977 5.588986 6.986825 7.743565 7.398219 15 H 5.638613 6.627841 8.047994 8.789203 8.435760 16 H 4.370298 5.106555 6.578286 7.218463 7.080090 17 H 4.657396 5.692972 6.987148 7.770093 7.469548 18 H 4.682839 6.029944 7.242552 8.168025 7.349190 19 H 2.732424 4.198226 5.180064 6.178048 5.116505 20 H 1.099147 2.167068 2.796260 3.802588 3.159662 21 H 1.100971 2.160737 2.782339 3.790816 2.604039 22 H 2.799345 4.189584 5.208474 6.174445 5.485227 23 O 3.658332 4.904146 5.687589 6.637457 6.061837 24 C 4.760746 6.126321 6.880219 7.877160 7.128559 25 H 5.693192 6.981110 7.771462 8.724294 8.105064 26 H 5.157523 6.538576 7.081426 8.114634 7.217664 27 H 4.890095 6.344708 7.223035 8.240588 7.378394 28 Br 4.938129 5.861524 7.229285 7.953823 7.280084 6 7 8 9 10 6 H 0.000000 7 H 2.528762 0.000000 8 H 3.082965 1.756705 0.000000 9 C 4.260124 2.795925 2.792945 0.000000 10 H 4.803728 3.144346 2.594592 1.101415 0.000000 11 H 4.437007 2.550588 3.088230 1.099199 1.761691 12 C 5.253733 4.207438 4.223398 1.530691 2.165436 13 C 6.625001 5.266689 5.280163 2.565703 2.832350 14 C 7.129618 5.426449 5.769071 3.163116 3.460321 15 H 8.216771 6.461164 6.732249 4.180596 4.330632 16 H 6.811116 4.822668 5.190136 2.909009 3.051391 17 H 6.961021 5.438865 6.068520 3.437657 4.021804 18 H 7.384446 6.246337 6.201055 3.510011 3.769665 19 H 5.356783 4.722584 4.446256 2.181383 2.601632 20 H 2.616599 2.517585 3.071604 2.154282 3.070574 21 H 3.141277 3.067424 2.515533 2.163251 2.517154 22 H 5.099491 4.316748 4.759485 2.186795 3.132554 23 O 5.298184 4.871096 5.683519 3.407002 4.450665 24 C 6.490182 6.185183 6.843904 4.398904 5.340449 25 H 7.334565 6.907478 7.711711 5.219599 6.151356 26 H 6.601615 6.709755 7.309001 5.067678 6.015268 27 H 6.984630 6.499097 6.913800 4.297942 5.081861 28 Br 7.737169 6.140148 5.554311 3.604176 3.052914 11 12 13 14 15 11 H 0.000000 12 C 2.167216 0.000000 13 C 2.845358 1.453907 0.000000 14 C 2.882249 2.550820 1.505063 0.000000 15 H 3.925922 3.480491 2.172284 1.092293 0.000000 16 H 2.384962 2.862576 2.164382 1.093753 1.776058 17 H 3.018395 2.768992 2.097756 1.100363 1.787082 18 H 3.886660 2.145845 1.087406 2.178826 2.447187 19 H 3.081539 1.097279 2.112151 3.480378 4.279298 20 H 2.506636 2.739782 4.123737 4.734294 5.812115 21 H 3.063046 2.779304 4.157200 5.139288 6.128492 22 H 2.440598 1.235504 2.120811 2.781414 3.748465 23 O 3.379350 2.691930 3.352179 3.626615 4.505971 24 C 4.502362 3.285653 3.595564 3.978109 4.618824 25 H 5.143650 4.146860 4.181994 4.225415 4.699695 26 H 5.307082 3.970556 4.460786 5.030533 5.666729 27 H 4.544588 2.926162 2.938209 3.539834 4.042268 28 Br 4.044525 3.158401 2.342269 3.045901 3.139256 16 17 18 19 20 16 H 0.000000 17 H 1.778489 0.000000 18 H 3.071934 2.609828 0.000000 19 H 3.872925 3.733758 2.380326 0.000000 20 H 4.653915 4.548233 4.822022 2.966508 0.000000 21 H 5.048805 5.299707 4.779132 2.516931 1.758409 22 H 3.219161 2.486860 2.607242 1.880543 2.490818 23 O 4.112346 2.898813 3.645145 3.190161 2.932666 24 C 4.741814 3.247429 3.471806 3.544276 4.099450 25 H 5.030006 3.331881 4.006762 4.536352 5.010474 26 H 5.787173 4.355238 4.232331 3.962250 4.403869 27 H 4.447426 3.046828 2.547922 3.062732 4.449827 28 Br 3.157283 4.068979 2.630647 3.348613 5.595875 21 22 23 24 25 21 H 0.000000 22 H 3.209357 0.000000 23 O 4.152758 1.456459 0.000000 24 C 5.048036 2.217212 1.370459 0.000000 25 H 6.081306 3.086001 2.093189 1.117436 0.000000 26 H 5.278858 2.961616 2.095719 1.119930 1.772675 27 H 5.047827 2.206710 2.097372 1.124565 1.765380 28 Br 4.961735 4.255056 5.623335 5.874724 6.478655 26 27 28 26 H 0.000000 27 H 1.775140 0.000000 28 Br 6.635799 5.089078 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 -2.367705 -0.606257 0.275870 2 6 0 -3.268619 -1.612906 -0.449749 3 6 0 -4.672935 -1.714863 0.155154 4 1 0 -5.292812 -2.439268 -0.386267 5 1 0 -4.629607 -2.031774 1.204807 6 1 0 -5.187538 -0.746248 0.124078 7 1 0 -3.347452 -1.329818 -1.509375 8 1 0 -2.791009 -2.603357 -0.434908 9 6 0 -0.957710 -0.499520 -0.319024 10 1 0 -0.457382 -1.479952 -0.279794 11 1 0 -1.045374 -0.238931 -1.383282 12 6 0 -0.102340 0.543723 0.404164 13 6 0 1.261779 0.759253 -0.050340 14 6 0 1.506514 1.096124 -1.496658 15 1 0 2.562467 1.273696 -1.712379 16 1 0 1.139886 0.311207 -2.164328 17 1 0 0.936700 2.015553 -1.698555 18 1 0 1.879827 1.332061 0.636944 19 1 0 -0.136262 0.398536 1.491266 20 1 0 -2.833788 0.388999 0.256993 21 1 0 -2.293541 -0.888864 1.337364 22 1 0 -0.667586 1.614606 0.158858 23 8 0 -1.332885 2.880686 -0.116264 24 6 0 -0.568927 3.792109 0.564790 25 1 0 -0.237544 4.663239 -0.051636 26 1 0 -1.078406 4.246948 1.452368 27 1 0 0.389934 3.371184 0.974733 28 35 0 2.536349 -1.184265 0.240228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7694316 0.4063167 0.2858491 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 785.2199261493 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000179 0.000895 -0.008924 Ang= -1.03 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1480 461. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 179. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1815 166. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69799648 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037565 0.000183601 0.000071180 2 6 -0.000041289 -0.000000809 0.000003861 3 6 0.000002964 -0.000000204 -0.000012483 4 1 -0.000002621 -0.000006786 -0.000003644 5 1 -0.000002495 -0.000005191 -0.000002662 6 1 0.000000281 -0.000005413 -0.000002397 7 1 0.000000802 0.000005306 0.000004064 8 1 -0.000002831 -0.000001560 0.000005726 9 6 -0.000329242 -0.001014943 -0.000089516 10 1 0.000056528 -0.000083367 0.000132772 11 1 -0.000296111 -0.000021581 -0.000010566 12 6 -0.002828261 0.000883962 0.000189760 13 6 0.003448659 -0.000848234 -0.000014680 14 6 0.000214666 0.000087785 0.001507169 15 1 0.000223714 -0.000229401 -0.000434926 16 1 -0.000143437 0.001144168 0.000006485 17 1 -0.001015354 0.000048083 0.000981001 18 1 0.000545152 -0.000423114 0.000150506 19 1 0.000296289 0.000072350 0.000452754 20 1 0.000201485 0.000015551 -0.000040426 21 1 -0.000031269 -0.000001781 -0.000001319 22 1 0.000108560 -0.000533214 -0.004274981 23 8 -0.001363443 0.000693542 0.000236848 24 6 0.001034049 -0.000146450 0.000247070 25 1 -0.000106581 0.000179875 0.000404147 26 1 -0.000448526 -0.000144449 -0.000726712 27 1 0.000639555 0.000003711 0.001302202 28 35 -0.000198809 0.000148563 -0.000081232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274981 RMS 0.000807456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003694683 RMS 0.000540813 Search for a saddle point. Step number 53 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04910 -0.00064 0.00175 0.00202 0.00230 Eigenvalues --- 0.00273 0.00343 0.00461 0.00690 0.01043 Eigenvalues --- 0.01333 0.01686 0.02312 0.02558 0.02922 Eigenvalues --- 0.03250 0.03616 0.03729 0.03871 0.03968 Eigenvalues --- 0.03995 0.04026 0.04086 0.04337 0.04711 Eigenvalues --- 0.04719 0.04799 0.05087 0.05885 0.06379 Eigenvalues --- 0.06682 0.06986 0.07110 0.07316 0.07493 Eigenvalues --- 0.07693 0.08209 0.08523 0.09914 0.10970 Eigenvalues --- 0.11431 0.11821 0.12485 0.12849 0.13431 Eigenvalues --- 0.13522 0.13686 0.13820 0.15112 0.16121 Eigenvalues --- 0.16607 0.19470 0.20089 0.22498 0.22846 Eigenvalues --- 0.26726 0.27318 0.27655 0.27772 0.28400 Eigenvalues --- 0.29396 0.30931 0.31145 0.32100 0.32233 Eigenvalues --- 0.32406 0.32858 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33703 0.33938 0.34475 Eigenvalues --- 0.35187 0.38253 0.40836 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71671 0.46118 0.39675 -0.11964 -0.10485 A35 D61 D63 R26 D52 1 -0.09007 -0.08153 -0.07323 0.06370 -0.06109 RFO step: Lambda0=1.105552349D-06 Lambda=-1.12572593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501686 RMS(Int)= 0.43384675 Iteration 2 RMS(Cart)= 0.00390390 RMS(Int)= 0.06705506 New curvilinear step failed, DQL= 6.25D+00 SP=-8.10D-01. ITry= 1 IFail=1 DXMaxC= 3.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00451926 RMS(Int)= 0.42773115 Iteration 2 RMS(Cart)= 0.00341412 RMS(Int)= 0.07425665 New curvilinear step failed, DQL= 6.26D+00 SP=-8.39D-01. ITry= 2 IFail=1 DXMaxC= 2.77D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00401736 RMS(Int)= 0.19495972 Iteration 2 RMS(Cart)= 0.00206928 RMS(Int)= 0.30615906 Iteration 3 RMS(Cart)= 0.00153507 RMS(Int)= 0.30392184 New curvilinear step failed, DQL= 6.27D+00 SP=-4.59D-01. ITry= 3 IFail=1 DXMaxC= 2.75D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00351848 RMS(Int)= 0.02289613 New curvilinear step failed, DQL= 6.25D+00 SP=-6.74D-01. ITry= 4 IFail=1 DXMaxC= 1.51D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00300954 RMS(Int)= 0.02575748 New curvilinear step failed, DQL= 6.26D+00 SP=-4.49D-01. ITry= 5 IFail=1 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00249698 RMS(Int)= 0.02353268 Iteration 2 RMS(Cart)= 0.00036625 RMS(Int)= 0.02304541 New curvilinear step failed, DQL= 6.26D+00 SP=-6.06D-02. ITry= 6 IFail=1 DXMaxC= 1.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00200954 RMS(Int)= 0.02014390 Iteration 2 RMS(Cart)= 0.00026074 RMS(Int)= 0.01981557 Iteration 3 RMS(Cart)= 0.00025243 RMS(Int)= 0.01949258 Iteration 4 RMS(Cart)= 0.00024440 RMS(Int)= 0.01917266 Iteration 5 RMS(Cart)= 0.00023660 RMS(Int)= 0.01885198 Iteration 6 RMS(Cart)= 0.00022896 RMS(Int)= 0.01852267 New curvilinear step failed, DQL= 6.27D+00 SP=-5.86D-02. ITry= 7 IFail=1 DXMaxC= 1.72D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00150713 RMS(Int)= 0.01573193 Iteration 2 RMS(Cart)= 0.00015521 RMS(Int)= 0.01554139 Iteration 3 RMS(Cart)= 0.00015150 RMS(Int)= 0.01535495 Iteration 4 RMS(Cart)= 0.00014793 RMS(Int)= 0.01517244 Iteration 5 RMS(Cart)= 0.00014447 RMS(Int)= 0.01499366 Iteration 6 RMS(Cart)= 0.00014111 RMS(Int)= 0.01481842 Iteration 7 RMS(Cart)= 0.00013787 RMS(Int)= 0.01464649 Iteration 8 RMS(Cart)= 0.00013472 RMS(Int)= 0.01447766 Iteration 9 RMS(Cart)= 0.00013167 RMS(Int)= 0.01431167 Iteration 10 RMS(Cart)= 0.00012871 RMS(Int)= 0.01414824 Iteration 11 RMS(Cart)= 0.00012582 RMS(Int)= 0.01398699 Iteration 12 RMS(Cart)= 0.00012302 RMS(Int)= 0.01382746 Iteration 13 RMS(Cart)= 0.00012027 RMS(Int)= 0.01366899 Iteration 14 RMS(Cart)= 0.00011759 RMS(Int)= 0.01351054 Iteration 15 RMS(Cart)= 0.00011495 RMS(Int)= 0.01335035 New curvilinear step failed, DQL= 6.27D+00 SP=-5.85D-02. ITry= 8 IFail=1 DXMaxC= 1.80D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00100477 RMS(Int)= 0.01075759 Iteration 2 RMS(Cart)= 0.00017612 RMS(Int)= 0.01053700 Iteration 3 RMS(Cart)= 0.00016890 RMS(Int)= 0.01032530 Iteration 4 RMS(Cart)= 0.00016213 RMS(Int)= 0.01012194 Iteration 5 RMS(Cart)= 0.00015576 RMS(Int)= 0.00992637 Iteration 6 RMS(Cart)= 0.00014977 RMS(Int)= 0.00973811 Iteration 7 RMS(Cart)= 0.00014412 RMS(Int)= 0.00955670 Iteration 8 RMS(Cart)= 0.00005631 RMS(Int)= 0.00948818 Iteration 9 RMS(Cart)= 0.00005551 RMS(Int)= 0.00942061 Iteration 10 RMS(Cart)= 0.00005473 RMS(Int)= 0.00935396 Iteration 11 RMS(Cart)= 0.00005396 RMS(Int)= 0.00928822 Iteration 12 RMS(Cart)= 0.00005321 RMS(Int)= 0.00922337 Iteration 13 RMS(Cart)= 0.00005247 RMS(Int)= 0.00915938 Iteration 14 RMS(Cart)= 0.00005175 RMS(Int)= 0.00909624 Iteration 15 RMS(Cart)= 0.00005104 RMS(Int)= 0.00903393 Iteration 16 RMS(Cart)= 0.00005035 RMS(Int)= 0.00897244 Iteration 17 RMS(Cart)= 0.00004967 RMS(Int)= 0.00891173 Iteration 18 RMS(Cart)= 0.00004901 RMS(Int)= 0.00885181 Iteration 19 RMS(Cart)= 0.00004835 RMS(Int)= 0.00879264 Iteration 20 RMS(Cart)= 0.00004771 RMS(Int)= 0.00873421 Iteration 21 RMS(Cart)= 0.00004708 RMS(Int)= 0.00867651 Iteration 22 RMS(Cart)= 0.00004647 RMS(Int)= 0.00861951 Iteration 23 RMS(Cart)= 0.00004586 RMS(Int)= 0.00856321 Iteration 24 RMS(Cart)= 0.00004527 RMS(Int)= 0.00850758 Iteration 25 RMS(Cart)= 0.00004469 RMS(Int)= 0.00845262 Iteration 26 RMS(Cart)= 0.00004412 RMS(Int)= 0.00839829 Iteration 27 RMS(Cart)= 0.00004355 RMS(Int)= 0.00834458 Iteration 28 RMS(Cart)= 0.00004300 RMS(Int)= 0.00829148 Iteration 29 RMS(Cart)= 0.00004246 RMS(Int)= 0.00823898 Iteration 30 RMS(Cart)= 0.00004193 RMS(Int)= 0.00818704 Iteration 31 RMS(Cart)= 0.00004141 RMS(Int)= 0.00813565 Iteration 32 RMS(Cart)= 0.00004089 RMS(Int)= 0.00808480 Iteration 33 RMS(Cart)= 0.00004039 RMS(Int)= 0.00803445 Iteration 34 RMS(Cart)= 0.00003989 RMS(Int)= 0.00798459 Iteration 35 RMS(Cart)= 0.00003940 RMS(Int)= 0.00793519 Iteration 36 RMS(Cart)= 0.00003892 RMS(Int)= 0.00788622 Iteration 37 RMS(Cart)= 0.00003844 RMS(Int)= 0.00783765 Iteration 38 RMS(Cart)= 0.00003798 RMS(Int)= 0.00778943 Iteration 39 RMS(Cart)= 0.00003752 RMS(Int)= 0.00774151 Iteration 40 RMS(Cart)= 0.00003706 RMS(Int)= 0.00769383 Iteration 41 RMS(Cart)= 0.00003662 RMS(Int)= 0.00764630 Iteration 42 RMS(Cart)= 0.00003617 RMS(Int)= 0.00759881 New curvilinear step failed, DQL= 6.28D+00 SP=-5.93D-02. ITry= 9 IFail=1 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00050238 RMS(Int)= 0.00547322 Iteration 2 RMS(Cart)= 0.00004581 RMS(Int)= 0.00541711 Iteration 3 RMS(Cart)= 0.00004484 RMS(Int)= 0.00536218 Iteration 4 RMS(Cart)= 0.00004391 RMS(Int)= 0.00530840 Iteration 5 RMS(Cart)= 0.00004301 RMS(Int)= 0.00525573 Iteration 6 RMS(Cart)= 0.00004213 RMS(Int)= 0.00520413 Iteration 7 RMS(Cart)= 0.00004129 RMS(Int)= 0.00515357 Iteration 8 RMS(Cart)= 0.00004047 RMS(Int)= 0.00510402 Iteration 9 RMS(Cart)= 0.00003967 RMS(Int)= 0.00505545 Iteration 10 RMS(Cart)= 0.00003890 RMS(Int)= 0.00500782 Iteration 11 RMS(Cart)= 0.00003815 RMS(Int)= 0.00496112 Iteration 12 RMS(Cart)= 0.00003742 RMS(Int)= 0.00491531 Iteration 13 RMS(Cart)= 0.00003672 RMS(Int)= 0.00487036 Iteration 14 RMS(Cart)= 0.00003603 RMS(Int)= 0.00482625 Iteration 15 RMS(Cart)= 0.00003537 RMS(Int)= 0.00478296 Iteration 16 RMS(Cart)= 0.00003472 RMS(Int)= 0.00474047 Iteration 17 RMS(Cart)= 0.00003409 RMS(Int)= 0.00469874 Iteration 18 RMS(Cart)= 0.00003348 RMS(Int)= 0.00465777 Iteration 19 RMS(Cart)= 0.00003288 RMS(Int)= 0.00461752 Iteration 20 RMS(Cart)= 0.00003231 RMS(Int)= 0.00457799 Iteration 21 RMS(Cart)= 0.00003174 RMS(Int)= 0.00453914 Iteration 22 RMS(Cart)= 0.00003120 RMS(Int)= 0.00450097 Iteration 23 RMS(Cart)= 0.00003066 RMS(Int)= 0.00446345 Iteration 24 RMS(Cart)= 0.00003014 RMS(Int)= 0.00442657 Iteration 25 RMS(Cart)= 0.00002964 RMS(Int)= 0.00439031 Iteration 26 RMS(Cart)= 0.00002914 RMS(Int)= 0.00435466 Iteration 27 RMS(Cart)= 0.00002866 RMS(Int)= 0.00431959 Iteration 28 RMS(Cart)= 0.00002819 RMS(Int)= 0.00428510 Iteration 29 RMS(Cart)= 0.00002774 RMS(Int)= 0.00425117 Iteration 30 RMS(Cart)= 0.00002729 RMS(Int)= 0.00421779 Iteration 31 RMS(Cart)= 0.00002686 RMS(Int)= 0.00418493 Iteration 32 RMS(Cart)= 0.00002643 RMS(Int)= 0.00415260 Iteration 33 RMS(Cart)= 0.00002602 RMS(Int)= 0.00412078 Iteration 34 RMS(Cart)= 0.00002561 RMS(Int)= 0.00408945 Iteration 35 RMS(Cart)= 0.00002522 RMS(Int)= 0.00405861 Iteration 36 RMS(Cart)= 0.00002483 RMS(Int)= 0.00402823 Iteration 37 RMS(Cart)= 0.00002446 RMS(Int)= 0.00399832 Iteration 38 RMS(Cart)= 0.00002409 RMS(Int)= 0.00396886 Iteration 39 RMS(Cart)= 0.00002373 RMS(Int)= 0.00393984 Iteration 40 RMS(Cart)= 0.00002338 RMS(Int)= 0.00391125 Iteration 41 RMS(Cart)= 0.00002304 RMS(Int)= 0.00388308 Iteration 42 RMS(Cart)= 0.00002270 RMS(Int)= 0.00385532 Iteration 43 RMS(Cart)= 0.00002237 RMS(Int)= 0.00382797 Iteration 44 RMS(Cart)= 0.00002205 RMS(Int)= 0.00380101 Iteration 45 RMS(Cart)= 0.00002174 RMS(Int)= 0.00377443 Iteration 46 RMS(Cart)= 0.00002143 RMS(Int)= 0.00374823 Iteration 47 RMS(Cart)= 0.00002113 RMS(Int)= 0.00372239 Iteration 48 RMS(Cart)= 0.00002084 RMS(Int)= 0.00369692 Iteration 49 RMS(Cart)= 0.00002055 RMS(Int)= 0.00367180 Iteration 50 RMS(Cart)= 0.00002027 RMS(Int)= 0.00364703 Iteration 51 RMS(Cart)= 0.00001999 RMS(Int)= 0.00362259 Iteration 52 RMS(Cart)= 0.00001972 RMS(Int)= 0.00359849 Iteration 53 RMS(Cart)= 0.00001945 RMS(Int)= 0.00357470 Iteration 54 RMS(Cart)= 0.00001920 RMS(Int)= 0.00355124 Iteration 55 RMS(Cart)= 0.00001894 RMS(Int)= 0.00352809 Iteration 56 RMS(Cart)= 0.00001869 RMS(Int)= 0.00350524 Iteration 57 RMS(Cart)= 0.00001845 RMS(Int)= 0.00348270 Iteration 58 RMS(Cart)= 0.00001821 RMS(Int)= 0.00346044 Iteration 59 RMS(Cart)= 0.00001797 RMS(Int)= 0.00343847 Iteration 60 RMS(Cart)= 0.00001774 RMS(Int)= 0.00341679 Iteration 61 RMS(Cart)= 0.00001752 RMS(Int)= 0.00339538 Iteration 62 RMS(Cart)= 0.00001730 RMS(Int)= 0.00337424 Iteration 63 RMS(Cart)= 0.00001708 RMS(Int)= 0.00335337 Iteration 64 RMS(Cart)= 0.00001687 RMS(Int)= 0.00333276 Iteration 65 RMS(Cart)= 0.00001666 RMS(Int)= 0.00331240 Iteration 66 RMS(Cart)= 0.00001645 RMS(Int)= 0.00329229 Iteration 67 RMS(Cart)= 0.00001625 RMS(Int)= 0.00327243 Iteration 68 RMS(Cart)= 0.00001605 RMS(Int)= 0.00325282 Iteration 69 RMS(Cart)= 0.00001586 RMS(Int)= 0.00323344 Iteration 70 RMS(Cart)= 0.00001567 RMS(Int)= 0.00321429 Iteration 71 RMS(Cart)= 0.00001548 RMS(Int)= 0.00319537 Iteration 72 RMS(Cart)= 0.00001530 RMS(Int)= 0.00317667 Iteration 73 RMS(Cart)= 0.00001512 RMS(Int)= 0.00315820 Iteration 74 RMS(Cart)= 0.00001494 RMS(Int)= 0.00313994 Iteration 75 RMS(Cart)= 0.00001477 RMS(Int)= 0.00312190 Iteration 76 RMS(Cart)= 0.00001460 RMS(Int)= 0.00310406 Iteration 77 RMS(Cart)= 0.00001443 RMS(Int)= 0.00308643 Iteration 78 RMS(Cart)= 0.00001427 RMS(Int)= 0.00306900 Iteration 79 RMS(Cart)= 0.00001410 RMS(Int)= 0.00305177 Iteration 80 RMS(Cart)= 0.00001394 RMS(Int)= 0.00303474 Iteration 81 RMS(Cart)= 0.00001379 RMS(Int)= 0.00301789 Iteration 82 RMS(Cart)= 0.00001363 RMS(Int)= 0.00300124 Iteration 83 RMS(Cart)= 0.00001348 RMS(Int)= 0.00298477 Iteration 84 RMS(Cart)= 0.00001333 RMS(Int)= 0.00296848 Iteration 85 RMS(Cart)= 0.00001319 RMS(Int)= 0.00295237 Iteration 86 RMS(Cart)= 0.00001304 RMS(Int)= 0.00293643 Iteration 87 RMS(Cart)= 0.00001290 RMS(Int)= 0.00292067 Iteration 88 RMS(Cart)= 0.00001276 RMS(Int)= 0.00290508 Iteration 89 RMS(Cart)= 0.00001263 RMS(Int)= 0.00288966 Iteration 90 RMS(Cart)= 0.00001249 RMS(Int)= 0.00287440 Iteration 91 RMS(Cart)= 0.00001236 RMS(Int)= 0.00285930 Iteration 92 RMS(Cart)= 0.00001223 RMS(Int)= 0.00284436 Iteration 93 RMS(Cart)= 0.00001210 RMS(Int)= 0.00282958 Iteration 94 RMS(Cart)= 0.00001197 RMS(Int)= 0.00281496 Iteration 95 RMS(Cart)= 0.00001185 RMS(Int)= 0.00280048 Iteration 96 RMS(Cart)= 0.00001173 RMS(Int)= 0.00278616 Iteration 97 RMS(Cart)= 0.00001161 RMS(Int)= 0.00277198 Iteration 98 RMS(Cart)= 0.00001149 RMS(Int)= 0.00275795 Iteration 99 RMS(Cart)= 0.00001137 RMS(Int)= 0.00274406 Iteration100 RMS(Cart)= 0.00001126 RMS(Int)= 0.00273031 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.46D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01004769 RMS(Int)= 0.43939574 XScale= 0.12451746 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00200954 RMS(Int)= 0.05708251 XScale= 13.34216025 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00200904 RMS(Int)= 0.37575878 XScale= 0.14298146 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00192868 RMS(Int)= 0.34245935 XScale= 0.15499095 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00038574 RMS(Int)= 0.05501822 XScale= 9.03387147 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00038566 RMS(Int)= 0.05159102 XScale= 5.82720829 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00038551 RMS(Int)= 0.04461441 XScale= 3.31980710 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00038516 RMS(Int)= 0.02552328 XScale= 1.28284537 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00038385 RMS(Int)= 0.35346969 XScale= 0.15080249 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00037157 RMS(Int)= 0.34577386 XScale= 0.15370585 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00007431 RMS(Int)= 0.02610134 XScale= 0.94180750 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.02482098 XScale= 1.21403151 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.02437679 XScale= 1.14573021 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.02432112 XScale= 1.07796167 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.02481557 XScale= 1.01075422 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00001484 RMS(Int)= 0.02604209 XScale= 0.94414701 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.02603997 XScale= 0.94423207 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.02499568 XScale= 0.99742662 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.02484921 XScale= 1.00808787 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.02488401 XScale= 1.00542246 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.02492001 XScale= 1.00275800 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.02495720 XScale= 1.00009450 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.02499560 XScale= 0.99743195 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.02499560 XScale= 0.99743209 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.02496478 XScale= 0.99956198 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.02497241 XScale= 0.99902951 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.02498009 XScale= 0.99849707 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.02498009 XScale= 0.99849707 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.02497395 XScale= 0.99892302 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02497272 XScale= 0.99900821 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 -0.00002 0.00000 -0.00008 -0.00001 2.89782 R2 2.89898 0.00014 0.00000 0.00043 0.00003 2.89901 R3 2.07709 0.00009 0.00000 0.00063 0.00005 2.07713 R4 2.08053 -0.00001 0.00000 -0.00010 -0.00001 2.08053 R5 2.89591 -0.00002 0.00000 -0.00018 -0.00001 2.89590 R6 2.07798 -0.00000 0.00000 -0.00009 -0.00001 2.07797 R7 2.07812 0.00001 0.00000 -0.00002 -0.00000 2.07812 R8 2.07194 -0.00000 0.00000 -0.00004 -0.00000 2.07194 R9 2.07361 0.00002 0.00000 0.00003 0.00000 2.07361 R10 2.07354 -0.00002 0.00000 -0.00012 -0.00001 2.07353 R11 2.08137 0.00007 0.00000 -0.00025 -0.00002 2.08135 R12 2.07719 0.00016 0.00000 -0.00015 -0.00001 2.07718 R13 2.89259 0.00031 0.00000 0.00056 0.00004 2.89263 R14 2.74749 -0.00369 0.00000 -0.02232 -0.00160 2.74588 R15 2.07356 -0.00009 0.00000 -0.00009 -0.00000 2.07355 R16 2.33476 0.00012 0.00000 -0.00354 -0.00024 2.33453 R17 2.84416 0.00160 0.00000 0.01324 0.00096 2.84512 R18 2.05490 -0.00017 0.00000 -0.00230 -0.00016 2.05473 R19 4.42625 -0.00040 0.00000 0.02105 0.00154 4.42778 R20 2.06414 0.00006 0.00000 0.00023 0.00003 2.06416 R21 2.06689 -0.00054 0.00000 -0.00361 -0.00026 2.06664 R22 2.07938 -0.00038 0.00000 0.00468 0.00036 2.07974 R23 5.96640 0.00041 0.00000 0.01150 0.00084 5.96724 R24 5.75767 0.00004 0.00000 0.08441 0.00609 5.76376 R25 2.75231 0.00079 0.00000 0.00708 0.00059 2.75290 R26 2.58979 -0.00125 0.00000 -0.01086 -0.00075 2.58904 R27 2.11165 0.00013 0.00000 0.00055 0.00008 2.11173 R28 2.11636 -0.00014 0.00000 0.00013 0.00007 2.11643 R29 2.12512 -0.00125 0.00000 -0.00464 -0.00026 2.12486 A1 1.98467 -0.00012 0.00000 -0.00096 -0.00007 1.98461 A2 1.91469 0.00002 0.00000 0.00093 0.00007 1.91476 A3 1.90423 0.00003 0.00000 -0.00047 -0.00003 1.90420 A4 1.89661 0.00020 0.00000 0.00463 0.00033 1.89695 A5 1.90692 -0.00007 0.00000 -0.00236 -0.00017 1.90675 A6 1.85204 -0.00006 0.00000 -0.00184 -0.00013 1.85191 A7 1.97716 -0.00003 0.00000 0.00047 0.00003 1.97719 A8 1.90615 0.00001 0.00000 0.00056 0.00004 1.90619 A9 1.90678 0.00001 0.00000 -0.00144 -0.00010 1.90668 A10 1.90901 0.00005 0.00000 0.00113 0.00008 1.90909 A11 1.91001 -0.00003 0.00000 -0.00081 -0.00006 1.90995 A12 1.85044 -0.00001 0.00000 0.00008 0.00001 1.85044 A13 1.94672 -0.00000 0.00000 -0.00036 -0.00003 1.94669 A14 1.93973 -0.00003 0.00000 -0.00063 -0.00004 1.93968 A15 1.93892 0.00002 0.00000 0.00069 0.00005 1.93896 A16 1.87955 0.00000 0.00000 -0.00015 -0.00001 1.87954 A17 1.87979 0.00001 0.00000 0.00024 0.00002 1.87981 A18 1.87607 0.00000 0.00000 0.00022 0.00002 1.87609 A19 1.91960 -0.00015 0.00000 -0.00242 -0.00017 1.91942 A20 1.89510 0.00023 0.00000 0.00376 0.00027 1.89537 A21 1.95824 -0.00005 0.00000 -0.00086 -0.00006 1.95818 A22 1.85641 -0.00006 0.00000 -0.00073 -0.00005 1.85636 A23 1.91348 0.00013 0.00000 -0.00201 -0.00014 1.91333 A24 1.91817 -0.00009 0.00000 0.00233 0.00017 1.91834 A25 2.06877 -0.00103 0.00000 0.00710 0.00051 2.06928 A26 1.93973 -0.00024 0.00000 -0.01310 -0.00094 1.93879 A27 1.81448 0.00121 0.00000 0.04552 0.00328 1.81776 A28 1.93727 0.00082 0.00000 0.01932 0.00139 1.93867 A29 1.81181 -0.00032 0.00000 -0.05621 -0.00405 1.80776 A30 1.87260 -0.00039 0.00000 -0.00566 -0.00040 1.87220 A31 2.07848 -0.00040 0.00000 -0.01672 -0.00120 2.07728 A32 1.99739 -0.00025 0.00000 -0.00657 -0.00047 1.99692 A33 1.92705 0.00037 0.00000 0.02158 0.00155 1.92861 A34 1.97909 0.00071 0.00000 0.01788 0.00129 1.98038 A35 1.78897 -0.00037 0.00000 -0.00382 -0.00027 1.78870 A36 1.62021 0.00002 0.00000 -0.00803 -0.00058 1.61964 A37 1.96424 -0.00067 0.00000 -0.01154 -0.00083 1.96341 A38 1.95140 0.00043 0.00000 0.00890 0.00064 1.95204 A39 1.85369 0.00104 0.00000 0.01594 0.00115 1.85484 A40 1.89669 0.00019 0.00000 0.00593 0.00043 1.89712 A41 1.90555 -0.00019 0.00000 0.01454 0.00105 1.90660 A42 1.89025 -0.00081 0.00000 -0.03471 -0.00250 1.88775 A43 1.29403 -0.00021 0.00000 0.00413 0.00030 1.29433 A44 1.87938 -0.00026 0.00000 -0.03476 -0.00251 1.87688 A45 3.13159 0.00280 0.00000 0.13171 0.00944 3.14103 A46 1.80247 0.00005 0.00000 -0.01393 -0.00105 1.80142 A47 1.99285 -0.00015 0.00000 0.00210 0.00012 1.99296 A48 1.99364 0.00119 0.00000 0.01261 0.00090 1.99454 A49 1.99055 -0.00137 0.00000 -0.02502 -0.00178 1.98877 A50 1.82915 -0.00004 0.00000 0.00058 0.00007 1.82922 A51 1.81319 0.00046 0.00000 0.00798 0.00058 1.81377 A52 1.82451 -0.00005 0.00000 0.00312 0.00022 1.82473 A53 1.57050 -0.00066 0.00000 -0.12353 -0.00888 1.56162 A54 0.75513 0.00030 0.00000 0.00287 0.00020 0.75534 D1 3.13842 -0.00018 0.00000 -0.00805 -0.00058 3.13784 D2 -1.01242 -0.00014 0.00000 -0.00588 -0.00042 -1.01284 D3 1.00432 -0.00013 0.00000 -0.00628 -0.00045 1.00387 D4 -1.01697 0.00001 0.00000 -0.00203 -0.00015 -1.01711 D5 1.11538 0.00006 0.00000 0.00014 0.00001 1.11539 D6 3.13212 0.00006 0.00000 -0.00026 -0.00002 3.13210 D7 1.00502 -0.00003 0.00000 -0.00399 -0.00029 1.00473 D8 3.13737 0.00002 0.00000 -0.00182 -0.00013 3.13724 D9 -1.12907 0.00002 0.00000 -0.00222 -0.00016 -1.12923 D10 -1.03664 0.00008 0.00000 0.00695 0.00050 -1.03614 D11 0.98814 0.00005 0.00000 0.00687 0.00049 0.98863 D12 3.11175 0.00006 0.00000 0.01184 0.00085 3.11260 D13 3.10876 -0.00001 0.00000 0.00300 0.00022 3.10897 D14 -1.14965 -0.00004 0.00000 0.00292 0.00021 -1.14944 D15 0.97396 -0.00003 0.00000 0.00789 0.00057 0.97453 D16 1.09527 -0.00002 0.00000 0.00393 0.00028 1.09556 D17 3.12005 -0.00004 0.00000 0.00386 0.00028 3.12033 D18 -1.03952 -0.00003 0.00000 0.00882 0.00063 -1.03889 D19 3.13886 0.00003 0.00000 0.00310 0.00022 3.13908 D20 -1.04664 0.00001 0.00000 0.00224 0.00016 -1.04648 D21 1.04141 0.00001 0.00000 0.00257 0.00018 1.04160 D22 1.00811 0.00001 0.00000 0.00125 0.00009 1.00820 D23 3.10579 -0.00001 0.00000 0.00039 0.00003 3.10582 D24 -1.08934 -0.00002 0.00000 0.00071 0.00005 -1.08928 D25 -1.01203 0.00000 0.00000 0.00098 0.00007 -1.01196 D26 1.08565 -0.00002 0.00000 0.00012 0.00001 1.08566 D27 -3.10948 -0.00002 0.00000 0.00044 0.00003 -3.10944 D28 -3.13993 -0.00010 0.00000 0.03006 0.00217 -3.13776 D29 0.86817 -0.00008 0.00000 0.00794 0.00057 0.86875 D30 -1.14105 -0.00018 0.00000 -0.00425 -0.00031 -1.14136 D31 1.00499 0.00004 0.00000 0.03516 0.00253 1.00752 D32 -1.27009 0.00006 0.00000 0.01304 0.00094 -1.26915 D33 3.00386 -0.00003 0.00000 0.00086 0.00006 3.00392 D34 -1.02956 0.00009 0.00000 0.03587 0.00258 -1.02697 D35 2.97854 0.00011 0.00000 0.01375 0.00099 2.97953 D36 0.96932 0.00002 0.00000 0.00157 0.00011 0.96943 D37 0.95603 0.00014 0.00000 -0.00960 -0.00069 0.95534 D38 -2.90537 0.00051 0.00000 -0.00941 -0.00068 -2.90605 D39 -1.10554 0.00062 0.00000 -0.01032 -0.00074 -1.10628 D40 -3.05096 -0.00036 0.00000 -0.00219 -0.00016 -3.05111 D41 -0.62917 0.00001 0.00000 -0.00199 -0.00014 -0.62932 D42 1.17065 0.00012 0.00000 -0.00291 -0.00021 1.17045 D43 -1.04428 -0.00062 0.00000 -0.03030 -0.00218 -1.04646 D44 1.37750 -0.00025 0.00000 -0.03011 -0.00217 1.37534 D45 -3.10586 -0.00014 0.00000 -0.03102 -0.00223 -3.10809 D46 2.33148 0.00018 0.00000 0.32984 0.38580 2.71728 D47 -1.77690 -0.00057 0.00000 0.33277 0.38600 -1.39090 D48 0.27525 0.00004 0.00000 0.32528 0.38547 0.66072 D49 3.10253 -0.00001 0.00000 -0.03331 -0.00240 3.10013 D50 -1.04009 0.00006 0.00000 -0.02740 -0.00197 -1.04207 D51 1.01837 -0.00006 0.00000 -0.05475 -0.00394 1.01443 D52 0.67368 -0.00001 0.00000 -0.02424 -0.00174 0.67193 D53 2.81424 0.00006 0.00000 -0.01833 -0.00132 2.81292 D54 -1.41048 -0.00006 0.00000 -0.04567 -0.00329 -1.41377 D55 -1.04874 -0.00007 0.00000 -0.01857 -0.00134 -1.05008 D56 1.09183 0.00000 0.00000 -0.01267 -0.00091 1.09091 D57 -3.13290 -0.00011 0.00000 -0.04001 -0.00288 -3.13578 D58 1.80214 -0.00014 0.00000 -0.00265 -0.00019 1.80195 D59 -0.42956 0.00037 0.00000 0.00772 0.00056 -0.42900 D60 -2.43176 -0.00031 0.00000 -0.00806 -0.00058 -2.43234 D61 -0.73179 0.00002 0.00000 0.00366 0.00026 -0.73153 D62 1.44682 -0.00041 0.00000 -0.00067 -0.00005 1.44677 D63 -2.76826 -0.00099 0.00000 0.00045 0.00003 -2.76823 D64 0.35601 -0.00027 0.00000 0.04952 0.00356 0.35956 D65 -1.76612 0.00003 0.00000 0.04588 0.00329 -1.76283 D66 2.45460 0.00038 0.00000 0.05045 0.00362 2.45822 D67 0.62073 0.00011 0.00000 -0.00771 -0.00055 0.62018 D68 -2.60997 -0.00084 0.00000 -0.15245 -0.01096 -2.62093 D69 0.78852 -0.00032 0.00000 -0.41387 -0.39186 0.39666 D70 2.24224 0.00011 0.00000 0.01261 0.00089 2.24312 D71 -1.93592 0.00087 0.00000 0.02498 0.00178 -1.93414 D72 0.16104 0.00066 0.00000 0.01948 0.00139 0.16243 D73 0.80677 -0.00008 0.00000 -0.02015 -0.00150 0.80527 D74 -1.37349 0.00062 0.00000 -0.01316 -0.00097 -1.37445 D75 2.99623 0.00052 0.00000 -0.01780 -0.00133 2.99490 Item Value Threshold Converged? Maximum Force 0.003695 0.000015 NO RMS Force 0.000541 0.000010 NO Maximum Displacement 0.019270 0.000060 NO RMS Displacement 0.003614 0.000040 NO Predicted change in Energy=-1.728474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028058 0.110693 0.147652 2 6 0 0.068104 -0.310860 1.618891 3 6 0 1.497738 -0.268168 2.169080 4 1 0 1.533051 -0.571973 3.221980 5 1 0 2.158571 -0.939283 1.606062 6 1 0 1.917701 0.743143 2.099310 7 1 0 -0.575977 0.342226 2.225348 8 1 0 -0.337284 -1.326820 1.732072 9 6 0 -1.454670 0.066483 -0.414714 10 1 0 -1.858916 -0.954972 -0.335295 11 1 0 -2.097413 0.703258 0.209486 12 6 0 -1.516625 0.532102 -1.871575 13 6 0 -2.806195 0.549900 -2.540956 14 6 0 -3.943778 1.311660 -1.914559 15 1 0 -4.848865 1.288534 -2.525640 16 1 0 -4.184904 0.935110 -0.916528 17 1 0 -3.600087 2.352395 -1.814730 18 1 0 -2.750544 0.665110 -3.620721 19 1 0 -0.762173 0.020100 -2.482044 20 1 0 0.366448 1.129563 0.027466 21 1 0 0.620859 -0.541415 -0.457153 22 1 0 -1.199587 1.725039 -1.821095 23 8 0 -0.825487 3.131730 -1.762351 24 6 0 -0.851729 3.517916 -3.076597 25 1 0 -1.458313 4.435850 -3.272073 26 1 0 0.155887 3.742890 -3.510667 27 1 0 -1.292597 2.749732 -3.769322 28 35 0 -3.677125 -1.619326 -2.702102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533460 0.000000 3 C 2.560813 1.532444 0.000000 4 H 3.514910 2.187269 1.096423 0.000000 5 H 2.830328 2.182918 1.097308 1.771266 0.000000 6 H 2.827533 2.182369 1.097263 1.771405 1.769709 7 H 2.161167 1.099615 2.162415 2.505401 3.082780 8 H 2.161586 1.099693 2.163106 2.507544 2.528904 9 C 1.534089 2.568419 3.937600 4.749700 4.260353 10 H 2.172768 2.819065 4.243904 4.930146 4.461986 11 H 2.153413 2.775666 4.208181 4.886882 4.770929 12 C 2.543755 3.924959 5.104283 6.038527 5.269345 13 C 3.890959 5.129019 6.432536 7.300623 6.638097 14 C 4.585618 5.586863 6.984415 7.741303 7.395956 15 H 5.636841 6.626597 8.046309 8.787803 8.434352 16 H 4.369382 5.105767 6.577330 7.217587 7.079299 17 H 4.651404 5.686678 6.980395 7.763343 7.463183 18 H 4.681873 6.029164 7.241595 8.167137 7.347975 19 H 2.731745 4.197208 5.179117 6.176933 5.115053 20 H 1.099171 2.167132 2.796423 3.802776 3.159714 21 H 1.100967 2.160707 2.782209 3.790654 2.603789 22 H 2.802598 4.193499 5.212479 6.178688 5.488282 23 O 3.662058 4.907416 5.693227 6.642566 6.068274 24 C 4.762707 6.128069 6.882700 7.879495 7.131327 25 H 5.696238 6.984464 7.776385 8.729220 8.109877 26 H 5.158487 6.538575 7.081573 8.114380 7.219031 27 H 4.889404 6.344413 7.222071 8.239922 7.376594 28 Br 4.942646 5.865987 7.234173 7.958495 7.285471 6 7 8 9 10 6 H 0.000000 7 H 2.528844 0.000000 8 H 3.082949 1.756705 0.000000 9 C 4.260407 2.796080 2.792586 0.000000 10 H 4.803513 3.144129 2.593770 1.101405 0.000000 11 H 4.437811 2.551238 3.088291 1.099194 1.761645 12 C 5.254242 4.207808 4.222879 1.530713 2.165342 13 C 6.624546 5.266371 5.279808 2.565389 2.833182 14 C 7.126800 5.424086 5.767694 3.161591 3.460974 15 H 8.214258 6.459486 6.732202 4.179710 4.332519 16 H 6.809839 4.821540 5.189950 2.908695 3.052942 17 H 6.953804 5.432150 6.063193 3.433402 4.019836 18 H 7.383586 6.245760 6.200322 3.509433 3.770104 19 H 5.356614 4.722073 4.444490 2.180724 2.600412 20 H 2.616915 2.517687 3.071602 2.154561 3.070689 21 H 3.141241 3.067418 2.515473 2.163137 2.516975 22 H 5.104035 4.321431 4.762605 2.189471 3.134450 23 O 5.304984 4.872918 5.685772 3.407012 4.450348 24 C 6.493005 6.186410 6.845394 4.400176 5.341899 25 H 7.340661 6.910710 7.714048 5.220716 6.151919 26 H 6.601084 6.708354 7.309685 5.069002 6.017668 27 H 6.983785 6.499669 6.913482 4.298777 5.083118 28 Br 7.741893 6.143661 5.558956 3.607410 3.057618 11 12 13 14 15 11 H 0.000000 12 C 2.167354 0.000000 13 C 2.844437 1.453059 0.000000 14 C 2.879371 2.549633 1.505572 0.000000 15 H 3.923512 3.479054 2.172168 1.092309 0.000000 16 H 2.383123 2.862558 2.165177 1.093617 1.776231 17 H 3.012496 2.767221 2.099204 1.100553 1.787915 18 H 3.885681 2.144705 1.087318 2.180097 2.447613 19 H 3.081218 1.097277 2.112389 3.480342 4.279238 20 H 2.507086 2.740307 4.122920 4.731032 5.808882 21 H 3.063107 2.778824 4.156670 5.137492 6.127416 22 H 2.444051 1.235379 2.116682 2.776725 3.742212 23 O 3.376894 2.692149 3.345934 3.613801 4.490830 24 C 4.502485 3.287743 3.593879 3.972237 4.609859 25 H 5.144117 4.147776 4.177550 4.216745 4.686001 26 H 5.306247 3.974051 4.462001 5.026499 5.660538 27 H 4.546064 2.927374 2.939238 3.540757 4.040902 28 Br 4.045644 3.160092 2.343082 3.046639 3.140026 16 17 18 19 20 16 H 0.000000 17 H 1.776929 0.000000 18 H 3.072938 2.613476 0.000000 19 H 3.873393 3.733452 2.380387 0.000000 20 H 4.652283 4.541190 4.820853 2.966873 0.000000 21 H 5.048416 5.294671 4.778098 2.515603 1.758337 22 H 3.217817 2.481132 2.601456 1.880160 2.494842 23 O 4.101980 2.882449 3.639176 3.194403 2.938167 24 C 4.737810 3.241021 3.469881 3.549117 4.101633 25 H 5.023751 3.324429 4.001237 4.539560 5.014802 26 H 5.784086 4.349370 4.234641 3.969895 4.403658 27 H 4.449351 3.050052 2.548204 3.064201 4.448930 28 Br 3.157730 4.070373 2.630791 3.351581 5.599770 21 22 23 24 25 21 H 0.000000 22 H 3.211102 0.000000 23 O 4.157819 1.456771 0.000000 24 C 5.050562 2.216235 1.370062 0.000000 25 H 6.084398 3.085575 2.092954 1.117478 0.000000 26 H 5.281611 2.960352 2.096001 1.119965 1.772784 27 H 5.046130 2.203233 2.095721 1.124429 1.765704 28 Br 4.967329 4.254310 5.620277 5.874893 6.474037 26 27 28 26 H 0.000000 27 H 1.775210 0.000000 28 Br 6.640717 5.090541 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 -2.370340 -0.605143 0.276866 2 6 0 -3.271997 -1.610667 -0.449381 3 6 0 -4.676537 -1.711670 0.155143 4 1 0 -5.296823 -2.435462 -0.386626 5 1 0 -4.633673 -2.028934 1.204711 6 1 0 -5.190399 -0.742662 0.124234 7 1 0 -3.350251 -1.327172 -1.508938 8 1 0 -2.795246 -2.601534 -0.434701 9 6 0 -0.959880 -0.500065 -0.317265 10 1 0 -0.461108 -1.481287 -0.278225 11 1 0 -1.046343 -0.238793 -1.381449 12 6 0 -0.103313 0.541273 0.407298 13 6 0 1.259774 0.757494 -0.047260 14 6 0 1.502085 1.096736 -1.493962 15 1 0 2.557546 1.277162 -1.709802 16 1 0 1.136646 0.312264 -2.162585 17 1 0 0.928647 2.014138 -1.695852 18 1 0 1.877676 1.329221 0.640917 19 1 0 -0.138195 0.394019 1.494090 20 1 0 -2.835412 0.390617 0.258233 21 1 0 -2.296912 -0.888139 1.338303 22 1 0 -0.663760 1.615110 0.164534 23 8 0 -1.324317 2.881713 -0.121058 24 6 0 -0.564824 3.792649 0.564825 25 1 0 -0.225979 4.661909 -0.050259 26 1 0 -1.080195 4.250253 1.447612 27 1 0 0.389081 3.368929 0.982996 28 35 0 2.537984 -1.185342 0.238391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7695739 0.4060438 0.2856883 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 785.1487268304 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000084 -0.000126 0.000347 Ang= -0.04 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= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1831 188. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1427 335. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69806485 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039485 0.000164471 0.000066969 2 6 -0.000037380 -0.000005526 -0.000000012 3 6 0.000002087 -0.000002177 -0.000011253 4 1 -0.000001336 -0.000004075 -0.000002402 5 1 -0.000001400 -0.000003193 -0.000001745 6 1 0.000000468 -0.000002918 -0.000002738 7 1 0.000003684 0.000007299 0.000004696 8 1 -0.000005233 -0.000001314 0.000008800 9 6 -0.000292994 -0.000790371 -0.000108957 10 1 0.000043389 -0.000069488 0.000094587 11 1 -0.000267818 -0.000016806 -0.000004837 12 6 -0.002346076 0.000669587 0.000157402 13 6 0.002942117 -0.000689277 0.000065056 14 6 0.000307375 0.000150777 0.001338814 15 1 0.000192893 -0.000163269 -0.000363160 16 1 -0.000179202 0.000903232 0.000015553 17 1 -0.000932601 -0.000078790 0.000714257 18 1 0.000415469 -0.000373155 0.000111868 19 1 0.000230244 0.000038592 0.000353868 20 1 0.000159963 0.000014426 -0.000022177 21 1 -0.000023545 -0.000007039 0.000002366 22 1 0.000068035 -0.000486965 -0.003641943 23 8 -0.001165287 0.000640469 0.000480802 24 6 0.000899957 -0.000184839 0.000010876 25 1 -0.000091835 0.000163352 0.000384311 26 1 -0.000418309 -0.000151572 -0.000679506 27 1 0.000604249 0.000101183 0.001071736 28 35 -0.000146397 0.000177390 -0.000043231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641943 RMS 0.000686593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209416 RMS 0.000481727 Search for a saddle point. Step number 54 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 -0.00003 0.00174 0.00200 0.00230 Eigenvalues --- 0.00273 0.00343 0.00461 0.00684 0.01041 Eigenvalues --- 0.01342 0.01715 0.02305 0.02566 0.02928 Eigenvalues --- 0.03250 0.03615 0.03717 0.03792 0.03968 Eigenvalues --- 0.03995 0.04025 0.04083 0.04180 0.04596 Eigenvalues --- 0.04713 0.04721 0.04982 0.05880 0.06363 Eigenvalues --- 0.06680 0.06963 0.07103 0.07316 0.07495 Eigenvalues --- 0.07700 0.08201 0.08509 0.09909 0.10956 Eigenvalues --- 0.11430 0.11797 0.12486 0.12896 0.13419 Eigenvalues --- 0.13515 0.13651 0.13813 0.15103 0.16121 Eigenvalues --- 0.16608 0.19455 0.20082 0.22497 0.22845 Eigenvalues --- 0.26725 0.27318 0.27622 0.27772 0.28401 Eigenvalues --- 0.29397 0.30931 0.31145 0.32100 0.32233 Eigenvalues --- 0.32406 0.32858 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33703 0.33914 0.34475 Eigenvalues --- 0.35186 0.38172 0.40842 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71725 0.46066 0.39675 -0.12018 -0.10472 A35 D61 D63 R26 D52 1 -0.08998 -0.08139 -0.07303 0.06359 -0.06116 RFO step: Lambda0=8.519646476D-07 Lambda=-6.40056521D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.26D+00 SP=-2.54D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-2.56D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-2.58D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-2.59D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-2.61D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-2.63D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-2.65D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-2.66D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-2.68D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-2.70D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00593999 RMS(Int)= 0.50422316 XScale= 0.03401138 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00118800 RMS(Int)= 0.50346235 XScale= 0.03398581 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00023760 RMS(Int)= 0.50029428 XScale= 0.03398219 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.01695781 XScale=616.04388874 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00004752 RMS(Int)= 0.01692863 XScale=296.19497724 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00004752 RMS(Int)= 0.01688960 XScale=156.70804159 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00004752 RMS(Int)= 0.49540729 XScale= 0.03398726 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.49540595 XScale= 0.03398736 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.01687423 XScale=120.49917226 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.01683883 XScale= 69.24158055 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.47806866 XScale= 0.03520952 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.47715599 XScale= 0.03527630 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.01682288 XScale= 56.59239700 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.01679724 XScale= 43.13654896 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.01674789 XScale= 28.96220905 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.01660998 XScale= 14.21472748 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.47729923 XScale= 0.03526581 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.47722271 XScale= 0.03527141 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.01654678 XScale= 11.21777366 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.01645126 XScale= 8.20605595 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.01630754 XScale= 5.18009596 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.01658898 XScale= 2.13893785 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.47741224 XScale= 0.03525753 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.47740919 XScale= 0.03525775 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.01749924 XScale= 1.52975869 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00002 0.00000 -0.00004 -0.00000 2.89782 R2 2.89901 0.00013 0.00000 0.00035 0.00000 2.89901 R3 2.07713 0.00007 0.00000 0.00042 0.00000 2.07713 R4 2.08053 -0.00001 0.00000 -0.00005 -0.00000 2.08053 R5 2.89590 -0.00001 0.00000 -0.00008 -0.00000 2.89590 R6 2.07797 -0.00000 0.00000 -0.00006 -0.00000 2.07797 R7 2.07812 0.00001 0.00000 -0.00001 -0.00000 2.07812 R8 2.07194 -0.00000 0.00000 -0.00003 -0.00000 2.07194 R9 2.07361 0.00001 0.00000 0.00002 0.00000 2.07361 R10 2.07353 -0.00001 0.00000 -0.00006 -0.00000 2.07353 R11 2.08135 0.00006 0.00000 -0.00011 -0.00000 2.08135 R12 2.07718 0.00015 0.00000 0.00008 0.00000 2.07718 R13 2.89263 0.00021 0.00000 0.00025 0.00000 2.89263 R14 2.74588 -0.00321 0.00000 -0.01493 -0.00009 2.74580 R15 2.07355 -0.00006 0.00000 -0.00004 -0.00000 2.07355 R16 2.33453 0.00006 0.00000 -0.00472 -0.00003 2.33450 R17 2.84512 0.00134 0.00000 0.01006 0.00006 2.84518 R18 2.05473 -0.00013 0.00000 -0.00132 -0.00001 2.05473 R19 4.42778 -0.00038 0.00000 0.00937 0.00005 4.42784 R20 2.06416 0.00004 0.00000 0.00023 0.00000 2.06417 R21 2.06664 -0.00041 0.00000 -0.00230 -0.00001 2.06662 R22 2.07974 -0.00037 0.00000 0.00572 0.00003 2.07978 R23 5.96724 0.00032 0.00000 0.00283 0.00002 5.96726 R24 5.76376 0.00006 0.00000 0.04043 0.00023 5.76400 R25 2.75290 0.00066 0.00000 0.00677 0.00004 2.75294 R26 2.58904 -0.00080 0.00000 -0.00763 -0.00004 2.58900 R27 2.11173 0.00011 0.00000 0.00047 0.00000 2.11173 R28 2.11643 -0.00014 0.00000 0.00006 0.00000 2.11643 R29 2.12486 -0.00103 0.00000 -0.00081 -0.00000 2.12486 A1 1.98461 -0.00009 0.00000 -0.00047 -0.00000 1.98460 A2 1.91476 0.00001 0.00000 0.00038 0.00000 1.91476 A3 1.90420 0.00002 0.00000 -0.00043 -0.00000 1.90420 A4 1.89695 0.00017 0.00000 0.00308 0.00002 1.89696 A5 1.90675 -0.00007 0.00000 -0.00158 -0.00001 1.90674 A6 1.85191 -0.00004 0.00000 -0.00104 -0.00001 1.85190 A7 1.97719 -0.00004 0.00000 0.00009 0.00000 1.97720 A8 1.90619 0.00001 0.00000 0.00038 0.00000 1.90619 A9 1.90668 0.00002 0.00000 -0.00075 -0.00000 1.90667 A10 1.90909 0.00005 0.00000 0.00069 0.00000 1.90910 A11 1.90995 -0.00002 0.00000 -0.00047 -0.00000 1.90995 A12 1.85044 -0.00001 0.00000 0.00006 0.00000 1.85044 A13 1.94669 -0.00000 0.00000 -0.00015 -0.00000 1.94669 A14 1.93968 -0.00003 0.00000 -0.00041 -0.00000 1.93968 A15 1.93896 0.00002 0.00000 0.00042 0.00000 1.93897 A16 1.87954 0.00000 0.00000 -0.00008 -0.00000 1.87954 A17 1.87981 0.00001 0.00000 0.00014 0.00000 1.87981 A18 1.87609 0.00000 0.00000 0.00011 0.00000 1.87609 A19 1.91942 -0.00013 0.00000 -0.00162 -0.00001 1.91941 A20 1.89537 0.00019 0.00000 0.00263 0.00002 1.89539 A21 1.95818 -0.00002 0.00000 -0.00001 -0.00000 1.95818 A22 1.85636 -0.00005 0.00000 -0.00071 -0.00000 1.85635 A23 1.91333 0.00008 0.00000 -0.00159 -0.00001 1.91332 A24 1.91834 -0.00008 0.00000 0.00129 0.00001 1.91835 A25 2.06928 -0.00082 0.00000 0.00369 0.00002 2.06930 A26 1.93879 -0.00022 0.00000 -0.00852 -0.00005 1.93874 A27 1.81776 0.00118 0.00000 0.03317 0.00019 1.81795 A28 1.93867 0.00071 0.00000 0.01358 0.00008 1.93874 A29 1.80776 -0.00052 0.00000 -0.04167 -0.00024 1.80752 A30 1.87220 -0.00029 0.00000 -0.00213 -0.00001 1.87219 A31 2.07728 -0.00037 0.00000 -0.01163 -0.00007 2.07721 A32 1.99692 -0.00022 0.00000 -0.00359 -0.00002 1.99690 A33 1.92861 0.00037 0.00000 0.01236 0.00007 1.92868 A34 1.98038 0.00061 0.00000 0.01097 0.00006 1.98044 A35 1.78870 -0.00031 0.00000 -0.00091 -0.00001 1.78869 A36 1.61964 0.00001 0.00000 -0.00385 -0.00002 1.61962 A37 1.96341 -0.00059 0.00000 -0.00877 -0.00005 1.96336 A38 1.95204 0.00039 0.00000 0.00660 0.00004 1.95207 A39 1.85484 0.00091 0.00000 0.01356 0.00008 1.85492 A40 1.89712 0.00015 0.00000 0.00305 0.00002 1.89713 A41 1.90660 -0.00013 0.00000 0.00813 0.00005 1.90665 A42 1.88775 -0.00075 0.00000 -0.02312 -0.00013 1.88762 A43 1.29433 -0.00018 0.00000 0.00506 0.00003 1.29436 A44 1.87688 0.00006 0.00000 -0.01571 -0.00009 1.87678 A45 3.14103 0.00296 0.00000 0.09789 0.00056 3.14159 A46 1.80142 -0.00034 0.00000 -0.02148 -0.00012 1.80130 A47 1.99296 -0.00020 0.00000 0.00247 0.00001 1.99298 A48 1.99454 0.00112 0.00000 0.00871 0.00005 1.99459 A49 1.98877 -0.00119 0.00000 -0.01837 -0.00011 1.98866 A50 1.82922 -0.00004 0.00000 0.00017 0.00000 1.82922 A51 1.81377 0.00052 0.00000 0.00615 0.00004 1.81381 A52 1.82473 -0.00018 0.00000 0.00181 0.00001 1.82474 A53 1.56162 -0.00040 0.00000 -0.06406 -0.00037 1.56125 A54 0.75534 0.00027 0.00000 0.00313 0.00002 0.75535 D1 3.13784 -0.00016 0.00000 -0.00726 -0.00004 3.13779 D2 -1.01284 -0.00012 0.00000 -0.00604 -0.00003 -1.01288 D3 1.00387 -0.00011 0.00000 -0.00617 -0.00004 1.00383 D4 -1.01711 0.00000 0.00000 -0.00331 -0.00002 -1.01713 D5 1.11539 0.00004 0.00000 -0.00209 -0.00001 1.11538 D6 3.13210 0.00005 0.00000 -0.00222 -0.00001 3.13209 D7 1.00473 -0.00003 0.00000 -0.00458 -0.00003 1.00471 D8 3.13724 0.00001 0.00000 -0.00336 -0.00002 3.13722 D9 -1.12923 0.00002 0.00000 -0.00349 -0.00002 -1.12925 D10 -1.03614 0.00007 0.00000 0.00384 0.00002 -1.03612 D11 0.98863 0.00005 0.00000 0.00360 0.00002 0.98865 D12 3.11260 0.00007 0.00000 0.00703 0.00004 3.11265 D13 3.10897 -0.00001 0.00000 0.00140 0.00001 3.10898 D14 -1.14944 -0.00003 0.00000 0.00116 0.00001 -1.14944 D15 0.97453 -0.00001 0.00000 0.00459 0.00003 0.97456 D16 1.09556 -0.00002 0.00000 0.00180 0.00001 1.09557 D17 3.12033 -0.00004 0.00000 0.00156 0.00001 3.12033 D18 -1.03889 -0.00002 0.00000 0.00499 0.00003 -1.03886 D19 3.13908 0.00003 0.00000 0.00163 0.00001 3.13909 D20 -1.04648 0.00001 0.00000 0.00114 0.00001 -1.04647 D21 1.04160 0.00001 0.00000 0.00127 0.00001 1.04161 D22 1.00820 0.00001 0.00000 0.00058 0.00000 1.00820 D23 3.10582 -0.00001 0.00000 0.00009 0.00000 3.10582 D24 -1.08928 -0.00001 0.00000 0.00022 0.00000 -1.08928 D25 -1.01196 0.00000 0.00000 0.00038 0.00000 -1.01196 D26 1.08566 -0.00002 0.00000 -0.00011 -0.00000 1.08566 D27 -3.10944 -0.00002 0.00000 0.00003 0.00000 -3.10944 D28 -3.13776 -0.00001 0.00000 0.02234 0.00013 -3.13763 D29 0.86875 -0.00005 0.00000 0.00733 0.00004 0.86879 D30 -1.14136 -0.00025 0.00000 -0.00433 -0.00002 -1.14139 D31 1.00752 0.00011 0.00000 0.02554 0.00015 1.00767 D32 -1.26915 0.00007 0.00000 0.01053 0.00006 -1.26909 D33 3.00392 -0.00013 0.00000 -0.00113 -0.00001 3.00392 D34 -1.02697 0.00017 0.00000 0.02657 0.00015 -1.02682 D35 2.97953 0.00013 0.00000 0.01156 0.00007 2.97960 D36 0.96943 -0.00008 0.00000 -0.00010 -0.00000 0.96942 D37 0.95534 0.00012 0.00000 -0.00712 -0.00004 0.95530 D38 -2.90605 0.00040 0.00000 -0.00821 -0.00005 -2.90610 D39 -1.10628 0.00050 0.00000 -0.00775 -0.00004 -1.10633 D40 -3.05111 -0.00026 0.00000 -0.00211 -0.00001 -3.05113 D41 -0.62932 0.00002 0.00000 -0.00319 -0.00002 -0.62934 D42 1.17045 0.00012 0.00000 -0.00274 -0.00002 1.17043 D43 -1.04646 -0.00056 0.00000 -0.02090 -0.00012 -1.04658 D44 1.37534 -0.00028 0.00000 -0.02198 -0.00013 1.37521 D45 -3.10809 -0.00018 0.00000 -0.02153 -0.00012 -3.10821 D46 2.71728 0.00019 0.00000 0.02041 0.06973 2.78701 D47 -1.39090 -0.00043 0.00000 0.02038 0.06973 -1.32117 D48 0.66072 -0.00000 0.00000 0.01499 0.06970 0.73042 D49 3.10013 -0.00008 0.00000 -0.02548 -0.00015 3.09998 D50 -1.04207 -0.00003 0.00000 -0.02304 -0.00013 -1.04220 D51 1.01443 -0.00017 0.00000 -0.03912 -0.00022 1.01420 D52 0.67193 -0.00004 0.00000 -0.01888 -0.00011 0.67183 D53 2.81292 0.00001 0.00000 -0.01645 -0.00009 2.81283 D54 -1.41377 -0.00013 0.00000 -0.03252 -0.00019 -1.41395 D55 -1.05008 -0.00008 0.00000 -0.01729 -0.00010 -1.05017 D56 1.09091 -0.00003 0.00000 -0.01485 -0.00009 1.09083 D57 -3.13578 -0.00017 0.00000 -0.03093 -0.00018 -3.13595 D58 1.80195 -0.00011 0.00000 -0.00063 -0.00000 1.80194 D59 -0.42900 0.00032 0.00000 0.00699 0.00004 -0.42896 D60 -2.43234 -0.00026 0.00000 -0.00321 -0.00002 -2.43236 D61 -0.73153 0.00003 0.00000 0.00657 0.00004 -0.73149 D62 1.44677 -0.00035 0.00000 0.00211 0.00001 1.44679 D63 -2.76823 -0.00085 0.00000 0.00049 0.00000 -2.76822 D64 0.35956 -0.00029 0.00000 0.02795 0.00016 0.35972 D65 -1.76283 -0.00006 0.00000 0.02592 0.00015 -1.76268 D66 2.45822 0.00027 0.00000 0.03094 0.00018 2.45839 D67 0.62018 0.00006 0.00000 -0.00847 -0.00005 0.62013 D68 -2.62093 -0.00035 0.00000 -0.07978 -0.00046 -2.62138 D69 0.39666 -0.00025 0.00000 -0.06026 -0.06996 0.32670 D70 2.24312 -0.00001 0.00000 -0.00021 -0.00000 2.24312 D71 -1.93414 0.00067 0.00000 0.00885 0.00005 -1.93409 D72 0.16243 0.00036 0.00000 0.00372 0.00002 0.16245 D73 0.80527 -0.00015 0.00000 -0.01107 -0.00006 0.80521 D74 -1.37445 0.00046 0.00000 -0.00731 -0.00004 -1.37450 D75 2.99490 0.00037 0.00000 -0.01038 -0.00006 2.99484 Item Value Threshold Converged? Maximum Force 0.003209 0.000015 NO RMS Force 0.000482 0.000010 NO Maximum Displacement 0.000744 0.000060 NO RMS Displacement 0.000171 0.000040 NO Predicted change in Energy=-3.844708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028059 0.110688 0.147632 2 6 0 0.068101 -0.310813 1.618886 3 6 0 1.497736 -0.268115 2.169073 4 1 0 1.533047 -0.571891 3.221981 5 1 0 2.158561 -0.939253 1.606073 6 1 0 1.917708 0.743190 2.099273 7 1 0 -0.575978 0.342296 2.225322 8 1 0 -0.337292 -1.326768 1.732099 9 6 0 -1.454666 0.066415 -0.414744 10 1 0 -1.858881 -0.955048 -0.335268 11 1 0 -2.097443 0.703205 0.209408 12 6 0 -1.516616 0.531929 -1.871639 13 6 0 -2.806151 0.549823 -2.540987 14 6 0 -3.943619 1.311755 -1.914518 15 1 0 -4.848679 1.288824 -2.525648 16 1 0 -4.184844 0.935198 -0.916521 17 1 0 -3.599773 2.352437 -1.814479 18 1 0 -2.750477 0.664993 -3.620751 19 1 0 -0.762162 0.019837 -2.482030 20 1 0 0.366439 1.129558 0.027410 21 1 0 0.620872 -0.541432 -0.457144 22 1 0 -1.199654 1.724885 -1.821472 23 8 0 -0.825881 3.131667 -1.762314 24 6 0 -0.851814 3.517953 -3.076512 25 1 0 -1.458550 4.435762 -3.272109 26 1 0 0.155863 3.743161 -3.510322 27 1 0 -1.292330 2.749663 -3.769341 28 35 0 -3.677427 -1.619296 -2.702131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533460 0.000000 3 C 2.560813 1.532444 0.000000 4 H 3.514910 2.187268 1.096423 0.000000 5 H 2.830324 2.182916 1.097308 1.771266 0.000000 6 H 2.827539 2.182370 1.097263 1.771405 1.769709 7 H 2.161169 1.099615 2.162418 2.505405 3.082780 8 H 2.161582 1.099693 2.163104 2.507540 2.528899 9 C 1.534090 2.568418 3.937600 4.749698 4.260337 10 H 2.172762 2.819045 4.243875 4.930112 4.461938 11 H 2.153425 2.775687 4.208213 4.886914 4.770943 12 C 2.543757 3.924959 5.104286 6.038529 5.269324 13 C 3.890926 5.128993 6.432505 7.300595 6.638058 14 C 4.585480 5.586731 6.984271 7.741164 7.395822 15 H 5.636737 6.626517 8.046207 8.787715 8.434266 16 H 4.369336 5.105720 6.577276 7.217534 7.079253 17 H 4.651070 5.686317 6.980012 7.762955 7.462828 18 H 4.681829 6.029127 7.241551 8.167095 7.347921 19 H 2.731718 4.197163 5.179074 6.176882 5.114983 20 H 1.099172 2.167135 2.796434 3.802787 3.159724 21 H 1.100967 2.160705 2.782195 3.790641 2.603769 22 H 2.802791 4.193726 5.212716 6.178937 5.488470 23 O 3.662066 4.907381 5.693286 6.642596 6.068385 24 C 4.762681 6.128006 6.882649 7.879429 7.131314 25 H 5.696244 6.984445 7.776409 8.729230 8.109928 26 H 5.158422 6.538439 7.081418 8.114199 7.218954 27 H 4.889299 6.344310 7.221925 8.239785 7.376436 28 Br 4.942861 5.866199 7.234405 7.958718 7.285727 6 7 8 9 10 6 H 0.000000 7 H 2.528848 0.000000 8 H 3.082948 1.756705 0.000000 9 C 4.260424 2.796095 2.792564 0.000000 10 H 4.803502 3.144131 2.593726 1.101405 0.000000 11 H 4.437863 2.551278 3.088285 1.099194 1.761642 12 C 5.254270 4.207831 4.222852 1.530714 2.165336 13 C 6.624519 5.266350 5.279784 2.565367 2.833223 14 C 7.126636 5.423940 5.767600 3.161500 3.461005 15 H 8.214111 6.459381 6.732187 4.179656 4.332622 16 H 6.809775 4.821476 5.189926 2.908683 3.053029 17 H 6.953397 5.431758 6.062882 3.433167 4.019729 18 H 7.383546 6.245730 6.200288 3.509402 3.770129 19 H 5.356611 4.722055 4.444405 2.180689 2.600342 20 H 2.616932 2.517687 3.071602 2.154576 3.070695 21 H 3.141227 3.067417 2.515475 2.163131 2.516964 22 H 5.104304 4.321697 4.762785 2.189620 3.134553 23 O 5.305088 4.872810 5.685708 3.406917 4.450257 24 C 6.492944 6.186302 6.845348 4.400177 5.341942 25 H 7.340706 6.910654 7.714017 5.220703 6.151921 26 H 6.600870 6.708135 7.309607 5.069011 6.017751 27 H 6.983617 6.499581 6.913409 4.298778 5.083180 28 Br 7.742116 6.143827 5.559178 3.607551 3.057838 11 12 13 14 15 11 H 0.000000 12 C 2.167360 0.000000 13 C 2.844375 1.453013 0.000000 14 C 2.879194 2.549571 1.505602 0.000000 15 H 3.923364 3.478975 2.172160 1.092309 0.000000 16 H 2.383020 2.862572 2.165225 1.093610 1.776237 17 H 3.012156 2.767139 2.099302 1.100571 1.787960 18 H 3.885618 2.144647 1.087314 2.180165 2.447625 19 H 3.081202 1.097277 2.112404 3.480344 4.279236 20 H 2.507113 2.740337 4.122874 4.730844 5.808694 21 H 3.063111 2.778805 4.156648 5.137394 6.127360 22 H 2.444244 1.235365 2.116437 2.776450 3.741844 23 O 3.376683 2.692156 3.345702 3.613245 4.490173 24 C 4.502407 3.287860 3.593886 3.972002 4.609490 25 H 5.144038 4.147843 4.177450 4.216401 4.685445 26 H 5.306139 3.974227 4.462123 5.026338 5.660282 27 H 4.546057 2.927443 2.939354 3.540802 4.040847 28 Br 4.045666 3.160157 2.343110 3.046679 3.140086 16 17 18 19 20 16 H 0.000000 17 H 1.776852 0.000000 18 H 3.072992 2.613692 0.000000 19 H 3.873430 3.733455 2.380401 0.000000 20 H 4.652200 4.540796 4.820795 2.966903 0.000000 21 H 5.048403 5.294401 4.778061 2.515545 1.758334 22 H 3.217748 2.480814 2.601120 1.880140 2.495081 23 O 4.101521 2.881736 3.639002 3.194610 2.938227 24 C 4.737645 3.240746 3.469942 3.549403 4.101573 25 H 5.023487 3.324119 4.001165 4.539777 5.014817 26 H 5.783960 4.349115 4.234870 3.970302 4.403500 27 H 4.449439 3.050175 2.548357 3.064343 4.448772 28 Br 3.157738 4.070456 2.630794 3.351712 5.599951 21 22 23 24 25 21 H 0.000000 22 H 3.211215 0.000000 23 O 4.157910 1.456791 0.000000 24 C 5.050594 2.216125 1.370039 0.000000 25 H 6.084446 3.085487 2.092944 1.117479 0.000000 26 H 5.281654 2.960250 2.096014 1.119965 1.772786 27 H 5.046018 2.202942 2.095628 1.124426 1.765728 28 Br 4.967608 4.254229 5.620162 5.874996 6.473949 26 27 28 26 H 0.000000 27 H 1.775216 0.000000 28 Br 6.641026 5.090720 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 -2.370408 -0.605174 0.276914 2 6 0 -3.272059 -1.610668 -0.449381 3 6 0 -4.676607 -1.711691 0.155123 4 1 0 -5.296885 -2.435467 -0.386676 5 1 0 -4.633753 -2.028989 1.204680 6 1 0 -5.190471 -0.742683 0.124239 7 1 0 -3.350296 -1.327139 -1.508929 8 1 0 -2.795311 -2.601537 -0.434725 9 6 0 -0.959922 -0.500123 -0.317163 10 1 0 -0.461193 -1.481367 -0.278134 11 1 0 -1.046323 -0.238815 -1.381343 12 6 0 -0.103338 0.541145 0.407481 13 6 0 1.259681 0.757464 -0.047086 14 6 0 1.501836 1.096850 -1.493813 15 1 0 2.557260 1.277492 -1.709657 16 1 0 1.136515 0.312379 -2.162489 17 1 0 0.928153 2.014116 -1.695717 18 1 0 1.877558 1.329162 0.641130 19 1 0 -0.138262 0.393769 1.494255 20 1 0 -2.835466 0.390594 0.258298 21 1 0 -2.297016 -0.888198 1.338347 22 1 0 -0.663548 1.615121 0.164856 23 8 0 -1.324169 2.881596 -0.121256 24 6 0 -0.564980 3.792631 0.564787 25 1 0 -0.225921 4.661829 -0.050269 26 1 0 -1.080639 4.250325 1.447359 27 1 0 0.388760 3.368897 0.983312 28 35 0 2.538142 -1.185282 0.238295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7696055 0.4060259 0.2856811 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 785.1465841520 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000005 -0.000005 -0.000011 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= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 193 168. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2144 2143. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69806849 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040067 0.000164231 0.000066893 2 6 -0.000037268 -0.000005943 -0.000000402 3 6 0.000001998 -0.000002261 -0.000011137 4 1 -0.000001265 -0.000003952 -0.000002310 5 1 -0.000001348 -0.000003102 -0.000001696 6 1 0.000000458 -0.000002798 -0.000002764 7 1 0.000003780 0.000007385 0.000004739 8 1 -0.000005323 -0.000001385 0.000009044 9 6 -0.000290467 -0.000776913 -0.000109539 10 1 0.000042761 -0.000068434 0.000092117 11 1 -0.000265914 -0.000016604 -0.000004803 12 6 -0.002323808 0.000659981 0.000152595 13 6 0.002913654 -0.000681099 0.000069109 14 6 0.000312665 0.000157204 0.001329827 15 1 0.000190972 -0.000159801 -0.000359459 16 1 -0.000180501 0.000890486 0.000015897 17 1 -0.000929696 -0.000090531 0.000699847 18 1 0.000409095 -0.000370478 0.000110086 19 1 0.000226737 0.000037388 0.000348472 20 1 0.000157334 0.000014004 -0.000021745 21 1 -0.000023142 -0.000007466 0.000002511 22 1 0.000073501 -0.000487683 -0.003597348 23 8 -0.001157638 0.000636549 0.000491215 24 6 0.000892388 -0.000187558 -0.000004726 25 1 -0.000091778 0.000162959 0.000382921 26 1 -0.000415832 -0.000151609 -0.000677301 27 1 0.000603427 0.000108647 0.001059546 28 35 -0.000144856 0.000178784 -0.000041590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597348 RMS 0.000679784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183663 RMS 0.000478592 Search for a saddle point. Step number 55 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 -0.00000 0.00174 0.00201 0.00230 Eigenvalues --- 0.00273 0.00343 0.00461 0.00684 0.01042 Eigenvalues --- 0.01345 0.01722 0.02303 0.02568 0.02928 Eigenvalues --- 0.03249 0.03612 0.03697 0.03774 0.03968 Eigenvalues --- 0.03995 0.04024 0.04080 0.04144 0.04570 Eigenvalues --- 0.04713 0.04721 0.04978 0.05879 0.06361 Eigenvalues --- 0.06680 0.06959 0.07102 0.07316 0.07495 Eigenvalues --- 0.07700 0.08199 0.08508 0.09908 0.10952 Eigenvalues --- 0.11428 0.11792 0.12486 0.12902 0.13419 Eigenvalues --- 0.13514 0.13650 0.13813 0.15102 0.16121 Eigenvalues --- 0.16608 0.19457 0.20082 0.22497 0.22845 Eigenvalues --- 0.26725 0.27318 0.27615 0.27772 0.28401 Eigenvalues --- 0.29397 0.30931 0.31145 0.32100 0.32233 Eigenvalues --- 0.32406 0.32858 0.33234 0.33310 0.33326 Eigenvalues --- 0.33461 0.33516 0.33703 0.33904 0.34475 Eigenvalues --- 0.35186 0.38163 0.40835 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71733 0.46058 0.39673 -0.12025 -0.10469 A35 D61 D63 R26 D52 1 -0.08996 -0.08136 -0.07300 0.06359 -0.06116 RFO step: Lambda0=8.331657205D-07 Lambda=-6.39363464D-04. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 75 Max:0.104023 RMS: 3718.56 Conv:0.260684E-01 Iteration 1 RMS(Cart)= 0.02852585 RMS(Int)= 0.00969296 SLEqS3 Cycle: 418 Max:0.506173E-01 RMS:0.913633E-02 Conv:0.760018E-04 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.49913456 New curvilinear step failed, DQL= 6.22D+00 SP=-7.05D-01. ITry= 1 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.936208E-01 RMS: 3346.70 Conv:0.234615E-01 Iteration 1 RMS(Cart)= 0.02567326 RMS(Int)= 0.00871824 SLEqS3 Cycle: 701 Max:0.454759E-01 RMS:0.821135E-02 Conv:0.628911E-04 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.49920040 New curvilinear step failed, DQL= 6.23D+00 SP=-9.24D-01. ITry= 2 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.832185E-01 RMS: 2974.85 Conv:0.208547E-01 Iteration 1 RMS(Cart)= 0.02282068 RMS(Int)= 0.00774497 SLEqS3 Cycle: 841 Max:0.984265E-02 RMS:0.169186E-02 Conv:0.507977E-04 SLEqS3 Cycle: 841 Max:0.407455E-01 RMS:0.740899E-02 Conv:0.507977E-04 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.49926782 ITry= 3 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00002 0.00000 -0.00005 -0.00017 2.89764 R2 2.89901 0.00013 0.00000 0.00035 0.00111 2.90012 R3 2.07713 0.00007 0.00000 0.00041 0.00070 2.07783 R4 2.08053 -0.00001 0.00000 -0.00005 0.00018 2.08071 R5 2.89590 -0.00001 0.00000 -0.00008 0.00049 2.89639 R6 2.07797 -0.00000 0.00000 -0.00005 -0.00004 2.07793 R7 2.07812 0.00001 0.00000 -0.00000 0.00061 2.07873 R8 2.07194 -0.00000 0.00000 -0.00003 0.00020 2.07213 R9 2.07361 0.00001 0.00000 0.00002 0.00008 2.07369 R10 2.07353 -0.00001 0.00000 -0.00006 0.00044 2.07397 R11 2.08135 0.00005 0.00000 -0.00010 0.00023 2.08159 R12 2.07718 0.00014 0.00000 0.00009 0.00039 2.07757 R13 2.89263 0.00020 0.00000 0.00024 -0.00068 2.89195 R14 2.74580 -0.00318 0.00000 -0.01525 -0.01405 2.73175 R15 2.07355 -0.00006 0.00000 -0.00005 -0.00001 2.07354 R16 2.33450 0.00005 0.00000 -0.00517 0.00006 2.33456 R17 2.84518 0.00133 0.00000 0.01018 0.00474 2.84991 R18 2.05473 -0.00013 0.00000 -0.00131 -0.00155 2.05318 R19 4.42784 -0.00038 0.00000 0.00907 0.00873 4.43657 R20 2.06417 0.00004 0.00000 0.00023 0.00170 2.06587 R21 2.06662 -0.00040 0.00000 -0.00236 -0.00129 2.06534 R22 2.07978 -0.00036 0.00000 0.00620 0.00780 2.08758 R23 5.96726 0.00032 0.00000 0.00308 0.00442 5.97168 R24 5.76400 0.00007 0.00000 0.04112 0.03720 5.80119 R25 2.75294 0.00064 0.00000 0.00644 0.00008 2.75301 R26 2.58900 -0.00078 0.00000 -0.00765 -0.00559 2.58341 R27 2.11173 0.00011 0.00000 0.00049 0.00122 2.11295 R28 2.11643 -0.00014 0.00000 0.00004 -0.00064 2.11579 R29 2.12486 -0.00101 0.00000 -0.00043 0.00086 2.12572 A1 1.98460 -0.00009 0.00000 -0.00044 0.00150 1.98610 A2 1.91476 0.00001 0.00000 0.00044 -0.00092 1.91384 A3 1.90420 0.00002 0.00000 -0.00042 0.00005 1.90425 A4 1.89696 0.00016 0.00000 0.00300 -0.00026 1.89670 A5 1.90674 -0.00006 0.00000 -0.00159 0.00008 1.90682 A6 1.85190 -0.00004 0.00000 -0.00104 -0.00058 1.85132 A7 1.97720 -0.00004 0.00000 0.00009 0.00065 1.97784 A8 1.90619 0.00001 0.00000 0.00038 0.00024 1.90642 A9 1.90667 0.00002 0.00000 -0.00074 -0.00105 1.90562 A10 1.90910 0.00005 0.00000 0.00068 -0.00087 1.90822 A11 1.90995 -0.00002 0.00000 -0.00047 0.00089 1.91084 A12 1.85044 -0.00001 0.00000 0.00006 0.00012 1.85056 A13 1.94669 -0.00000 0.00000 -0.00015 -0.00033 1.94636 A14 1.93968 -0.00003 0.00000 -0.00041 -0.00011 1.93957 A15 1.93897 0.00002 0.00000 0.00041 0.00044 1.93941 A16 1.87954 0.00000 0.00000 -0.00008 -0.00009 1.87945 A17 1.87981 0.00001 0.00000 0.00014 -0.00008 1.87973 A18 1.87609 0.00000 0.00000 0.00011 0.00017 1.87626 A19 1.91941 -0.00013 0.00000 -0.00157 0.00392 1.92334 A20 1.89539 0.00019 0.00000 0.00263 0.00042 1.89581 A21 1.95818 -0.00002 0.00000 -0.00008 -0.00563 1.95255 A22 1.85635 -0.00005 0.00000 -0.00071 -0.00136 1.85499 A23 1.91332 0.00008 0.00000 -0.00156 0.00096 1.91429 A24 1.91835 -0.00007 0.00000 0.00130 0.00194 1.92028 A25 2.06930 -0.00079 0.00000 0.00380 0.00254 2.07184 A26 1.93874 -0.00023 0.00000 -0.00870 -0.00301 1.93573 A27 1.81795 0.00119 0.00000 0.03372 0.00724 1.82518 A28 1.93874 0.00070 0.00000 0.01389 0.00848 1.94723 A29 1.80752 -0.00057 0.00000 -0.04253 -0.01609 1.79144 A30 1.87219 -0.00027 0.00000 -0.00210 -0.00078 1.87141 A31 2.07721 -0.00037 0.00000 -0.01207 -0.00944 2.06777 A32 1.99690 -0.00022 0.00000 -0.00351 -0.00101 1.99589 A33 1.92868 0.00038 0.00000 0.01254 0.00859 1.93727 A34 1.98044 0.00060 0.00000 0.01104 0.00669 1.98713 A35 1.78869 -0.00031 0.00000 -0.00072 0.00049 1.78918 A36 1.61962 0.00001 0.00000 -0.00376 -0.00255 1.61707 A37 1.96336 -0.00058 0.00000 -0.00888 -0.00552 1.95784 A38 1.95207 0.00039 0.00000 0.00657 0.00488 1.95695 A39 1.85492 0.00090 0.00000 0.01379 0.00226 1.85718 A40 1.89713 0.00014 0.00000 0.00304 0.00197 1.89910 A41 1.90665 -0.00012 0.00000 0.00815 0.00685 1.91350 A42 1.88762 -0.00075 0.00000 -0.02323 -0.01061 1.87701 A43 1.29436 -0.00018 0.00000 0.00506 0.00378 1.29813 A44 1.87678 0.00008 0.00000 -0.01538 -0.03427 1.84251 A45 3.14159 0.00296 0.00000 0.09896 -0.00000 3.14159 A46 1.80130 -0.00039 0.00000 -0.02326 -0.01297 1.78832 A47 1.99298 -0.00021 0.00000 0.00264 -0.00288 1.99010 A48 1.99459 0.00113 0.00000 0.00869 0.00714 2.00173 A49 1.98866 -0.00119 0.00000 -0.01867 -0.00507 1.98360 A50 1.82922 -0.00004 0.00000 0.00015 0.00041 1.82964 A51 1.81381 0.00054 0.00000 0.00641 0.00441 1.81821 A52 1.82474 -0.00021 0.00000 0.00173 -0.00396 1.82078 A53 1.56125 -0.00033 0.00000 -0.06148 -0.02858 1.53267 A54 0.75535 0.00027 0.00000 0.00310 0.00148 0.75683 D1 3.13779 -0.00016 0.00000 -0.00725 -0.00115 3.13665 D2 -1.01288 -0.00012 0.00000 -0.00604 -0.00165 -1.01453 D3 1.00383 -0.00011 0.00000 -0.00617 -0.00196 1.00187 D4 -1.01713 0.00000 0.00000 -0.00335 -0.00113 -1.01826 D5 1.11538 0.00004 0.00000 -0.00214 -0.00164 1.11374 D6 3.13209 0.00005 0.00000 -0.00227 -0.00194 3.13015 D7 1.00471 -0.00003 0.00000 -0.00459 -0.00232 1.00239 D8 3.13722 0.00001 0.00000 -0.00338 -0.00282 3.13440 D9 -1.12925 0.00002 0.00000 -0.00351 -0.00313 -1.13238 D10 -1.03612 0.00007 0.00000 0.00341 0.00104 -1.03508 D11 0.98865 0.00005 0.00000 0.00319 0.00181 0.99046 D12 3.11265 0.00007 0.00000 0.00658 0.00090 3.11354 D13 3.10898 -0.00001 0.00000 0.00093 0.00140 3.11038 D14 -1.14944 -0.00003 0.00000 0.00071 0.00218 -1.14726 D15 0.97456 -0.00001 0.00000 0.00410 0.00126 0.97581 D16 1.09557 -0.00002 0.00000 0.00139 0.00219 1.09776 D17 3.12033 -0.00004 0.00000 0.00117 0.00297 3.12330 D18 -1.03886 -0.00002 0.00000 0.00456 0.00205 -1.03681 D19 3.13909 0.00003 0.00000 0.00161 0.00067 3.13976 D20 -1.04647 0.00001 0.00000 0.00113 0.00025 -1.04622 D21 1.04161 0.00001 0.00000 0.00126 0.00069 1.04229 D22 1.00820 0.00001 0.00000 0.00057 0.00056 1.00875 D23 3.10582 -0.00001 0.00000 0.00008 0.00014 3.10596 D24 -1.08928 -0.00001 0.00000 0.00022 0.00058 -1.08871 D25 -1.01196 0.00000 0.00000 0.00038 0.00040 -1.01156 D26 1.08566 -0.00002 0.00000 -0.00011 -0.00001 1.08565 D27 -3.10944 -0.00002 0.00000 0.00003 0.00042 -3.10902 D28 -3.13763 0.00001 0.00000 0.02295 0.02162 -3.11602 D29 0.86879 -0.00005 0.00000 0.00756 0.00956 0.87835 D30 -1.14139 -0.00027 0.00000 -0.00435 0.00793 -1.13346 D31 1.00767 0.00013 0.00000 0.02612 0.01977 1.02744 D32 -1.26909 0.00007 0.00000 0.01073 0.00772 -1.26138 D33 3.00392 -0.00015 0.00000 -0.00118 0.00608 3.01000 D34 -1.02682 0.00018 0.00000 0.02713 0.01973 -1.00709 D35 2.97960 0.00013 0.00000 0.01174 0.00767 2.98727 D36 0.96942 -0.00010 0.00000 -0.00017 0.00604 0.97546 D37 0.95530 0.00012 0.00000 -0.00711 -0.00747 0.94783 D38 -2.90610 0.00039 0.00000 -0.00853 -0.00958 -2.91567 D39 -1.10633 0.00050 0.00000 -0.00783 -0.00838 -1.11471 D40 -3.05113 -0.00025 0.00000 -0.00194 -0.00055 -3.05168 D41 -0.62934 0.00002 0.00000 -0.00336 -0.00266 -0.63200 D42 1.17043 0.00013 0.00000 -0.00266 -0.00147 1.16896 D43 -1.04658 -0.00055 0.00000 -0.02102 -0.00639 -1.05298 D44 1.37521 -0.00029 0.00000 -0.02244 -0.00850 1.36670 D45 -3.10821 -0.00018 0.00000 -0.02174 -0.00731 -3.11552 D46 2.78701 0.00019 0.00000 -0.00252 3.14123 -0.35495 D47 -1.32117 -0.00041 0.00000 -0.00258 3.13984 1.81867 D48 0.73042 -0.00001 0.00000 -0.00800 3.14150 -2.41127 D49 3.09998 -0.00009 0.00000 -0.02558 -0.01910 3.08089 D50 -1.04220 -0.00004 0.00000 -0.02325 -0.01698 -1.05917 D51 1.01420 -0.00019 0.00000 -0.03933 -0.02576 0.98844 D52 0.67183 -0.00004 0.00000 -0.01864 -0.01406 0.65777 D53 2.81283 0.00001 0.00000 -0.01632 -0.01194 2.80089 D54 -1.41395 -0.00013 0.00000 -0.03240 -0.02073 -1.43468 D55 -1.05017 -0.00008 0.00000 -0.01727 -0.01336 -1.06353 D56 1.09083 -0.00003 0.00000 -0.01495 -0.01124 1.07959 D57 -3.13595 -0.00017 0.00000 -0.03102 -0.02003 3.12720 D58 1.80194 -0.00011 0.00000 -0.00089 -0.00130 1.80064 D59 -0.42896 0.00032 0.00000 0.00703 0.00492 -0.42404 D60 -2.43236 -0.00026 0.00000 -0.00330 -0.00141 -2.43376 D61 -0.73149 0.00003 0.00000 0.00675 0.00524 -0.72625 D62 1.44679 -0.00034 0.00000 0.00213 0.00298 1.44976 D63 -2.76822 -0.00083 0.00000 0.00047 0.00626 -2.76196 D64 0.35972 -0.00030 0.00000 0.02676 0.02014 0.37986 D65 -1.76268 -0.00006 0.00000 0.02471 0.02158 -1.74111 D66 2.45839 0.00026 0.00000 0.02979 0.02151 2.47990 D67 0.62013 0.00006 0.00000 -0.00851 -0.00689 0.61324 D68 -2.62138 -0.00029 0.00000 -0.07730 -0.06936 -2.69074 D69 0.32670 -0.00023 0.00000 -0.03492 3.12187 -2.83462 D70 2.24312 -0.00004 0.00000 -0.00310 -0.00287 2.24025 D71 -1.93409 0.00064 0.00000 0.00607 0.00105 -1.93304 D72 0.16245 0.00031 0.00000 0.00059 -0.00271 0.15974 D73 0.80521 -0.00018 0.00000 -0.01043 -0.01395 0.79126 D74 -1.37450 0.00043 0.00000 -0.00690 -0.01038 -1.38487 D75 2.99484 0.00034 0.00000 -0.01002 -0.01101 2.98383 Item Value Threshold Converged? Maximum Force 0.003184 0.000015 NO RMS Force 0.000479 0.000010 NO Maximum Displacement 0.112816 0.000060 NO RMS Displacement 0.022820 0.000040 NO Predicted change in Energy= 4.111254D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035383 0.116075 0.146895 2 6 0 0.067544 -0.313889 1.615143 3 6 0 1.496390 -0.253327 2.166422 4 1 0 1.535632 -0.564531 3.217128 5 1 0 2.167518 -0.910332 1.598878 6 1 0 1.901264 0.764888 2.104642 7 1 0 -0.585860 0.325314 2.226358 8 1 0 -0.323309 -1.336712 1.720514 9 6 0 -1.460791 0.052957 -0.418318 10 1 0 -1.852865 -0.973999 -0.347568 11 1 0 -2.114739 0.676418 0.208045 12 6 0 -1.519264 0.527949 -1.871917 13 6 0 -2.800262 0.559698 -2.541050 14 6 0 -3.929835 1.322592 -1.895719 15 1 0 -4.830049 1.330050 -2.515938 16 1 0 -4.184409 0.925428 -0.909845 17 1 0 -3.567568 2.356644 -1.754779 18 1 0 -2.740158 0.691001 -3.617906 19 1 0 -0.758928 0.021993 -2.480110 20 1 0 0.342667 1.142469 0.034730 21 1 0 0.625194 -0.520353 -0.462152 22 1 0 -1.211108 1.723214 -1.821041 23 8 0 -0.847717 3.132720 -1.761043 24 6 0 -0.851611 3.494782 -3.079300 25 1 0 -1.464735 4.403391 -3.300010 26 1 0 0.158901 3.720532 -3.505290 27 1 0 -1.271838 2.706222 -3.762629 28 35 0 -3.696648 -1.600575 -2.744914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533367 0.000000 3 C 2.561499 1.532702 0.000000 4 H 3.515343 2.187340 1.096526 0.000000 5 H 2.830996 2.183093 1.097349 1.771325 0.000000 6 H 2.829193 2.183093 1.097498 1.771629 1.770043 7 H 2.161244 1.099591 2.161986 2.504830 3.082473 8 H 2.160965 1.100017 2.164223 2.508341 2.529983 9 C 1.534678 2.570087 3.939494 4.751453 4.261646 10 H 2.176234 2.824173 4.249356 4.935244 4.467234 11 H 2.154401 2.779027 4.211878 4.890781 4.773878 12 C 2.539123 3.922530 5.100269 6.035253 5.263785 13 C 3.881546 5.124588 6.425147 7.295236 6.631653 14 C 4.560122 5.566262 6.959054 7.718404 7.374000 15 H 5.617227 6.614740 8.028412 8.773788 8.421221 16 H 4.357312 5.098095 6.566914 7.209074 7.071823 17 H 4.594872 5.630467 6.916028 7.700375 7.403469 18 H 4.671196 6.023105 7.231773 8.159438 7.339236 19 H 2.726449 4.191297 5.172284 6.169889 5.106022 20 H 1.099540 2.166651 2.797040 3.803245 3.160796 21 H 1.101064 2.160731 2.782029 3.790508 2.603592 22 H 2.799642 4.194293 5.209330 6.177499 5.481470 23 O 3.660637 4.910748 5.690794 6.643207 6.060279 24 C 4.742386 6.114624 6.861416 7.862694 7.099685 25 H 5.683774 6.982789 7.767571 8.726714 8.088759 26 H 5.135008 6.519488 7.053279 8.089997 7.178577 27 H 4.849955 6.311533 7.181620 8.203457 7.324915 28 Br 4.971349 5.902102 7.273510 7.999755 7.330307 6 7 8 9 10 6 H 0.000000 7 H 2.528601 0.000000 8 H 3.084316 1.757027 0.000000 9 C 4.263283 2.798928 2.792785 0.000000 10 H 4.809422 3.149383 2.597704 1.101529 0.000000 11 H 4.442205 2.556234 3.090223 1.099401 1.761011 12 C 5.250635 4.208107 4.220525 1.530355 2.165820 13 C 6.612782 5.261814 5.281344 2.560656 2.839216 14 C 7.093352 5.400765 5.758131 3.144975 3.461923 15 H 8.184115 6.442981 6.735714 4.169278 4.344432 16 H 6.793255 4.810973 5.190776 2.901879 3.059424 17 H 6.880184 5.372741 6.020279 3.395823 4.001704 18 H 7.368569 6.239403 6.200928 3.504460 3.775530 19 H 5.352426 4.719406 4.436337 2.178199 2.595463 20 H 2.618459 2.516573 3.071113 2.155168 3.073427 21 H 3.141438 3.067555 2.515976 2.163779 2.521845 22 H 5.100610 4.327413 4.763816 2.195389 3.139734 23 O 5.301607 4.883592 5.689646 3.415218 4.457956 24 C 6.473322 6.185966 6.830861 4.392959 5.332436 25 H 7.333411 6.924153 7.710856 5.218280 6.146860 26 H 6.575940 6.703280 7.288160 5.060030 6.004750 27 H 6.947101 6.481301 6.878218 4.273164 5.054133 28 Br 7.774975 6.172488 5.602597 3.625779 3.088592 11 12 13 14 15 11 H 0.000000 12 C 2.168611 0.000000 13 C 2.835681 1.445580 0.000000 14 C 2.852708 2.538282 1.508110 0.000000 15 H 3.901311 3.466904 2.171200 1.093211 0.000000 16 H 2.365421 2.861218 2.170357 1.092929 1.777668 17 H 2.964212 2.748344 2.106180 1.104701 1.796417 18 H 3.876759 2.136737 1.086495 2.186359 2.447521 19 H 3.081017 1.097270 2.111843 3.476740 4.276250 20 H 2.507207 2.734909 4.105151 4.691839 5.770449 21 H 3.064092 2.772197 4.149948 5.118580 6.115693 22 H 2.455508 1.235398 2.097044 2.749101 3.705968 23 O 3.393534 2.692229 3.322843 3.576892 4.436040 24 C 4.510577 3.271947 3.563941 3.949018 4.564144 25 H 5.159388 4.130554 4.139279 4.188088 4.624450 26 H 5.312713 3.959385 4.435907 5.005856 5.619861 27 H 4.538374 2.894976 2.904462 3.530543 4.013596 28 Br 4.050568 3.167608 2.347732 3.052935 3.150490 16 17 18 19 20 16 H 0.000000 17 H 1.772790 0.000000 18 H 3.078053 2.632530 0.000000 19 H 3.875028 3.723594 2.380635 0.000000 20 H 4.629659 4.468389 4.800977 2.965366 0.000000 21 H 5.042122 5.246642 4.769880 2.506409 1.758321 22 H 3.210492 2.441010 2.575303 1.879625 2.489049 23 O 4.090255 2.828414 3.604340 3.193988 2.933072 24 C 4.734518 3.228953 3.423141 3.525321 4.081282 25 H 5.020532 3.316448 3.938224 4.512987 5.002080 26 H 5.780422 4.337171 4.194673 3.946213 4.383140 27 H 4.448895 3.069860 2.497604 3.018777 4.412695 28 Br 3.160076 4.081250 2.632167 3.366459 5.618432 21 22 23 24 25 21 H 0.000000 22 H 3.201902 0.000000 23 O 4.147472 1.456832 0.000000 24 C 5.015150 2.202478 1.367079 0.000000 25 H 6.055122 3.071649 2.088956 1.118125 0.000000 26 H 5.240536 2.950067 2.097903 1.119627 1.773310 27 H 4.990257 2.177098 2.090005 1.124880 1.769635 28 Br 5.005617 4.251944 5.611461 5.845401 6.429399 26 27 28 26 H 0.000000 27 H 1.772586 0.000000 28 Br 6.614953 5.046181 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 -2.380189 -0.599887 0.275470 2 6 0 -3.289372 -1.606868 -0.439087 3 6 0 -4.697238 -1.685978 0.161605 4 1 0 -5.321952 -2.412207 -0.371963 5 1 0 -4.661065 -1.988345 1.215854 6 1 0 -5.202538 -0.712862 0.114490 7 1 0 -3.362028 -1.337930 -1.502804 8 1 0 -2.821050 -2.601747 -0.408614 9 6 0 -0.965277 -0.516890 -0.313067 10 1 0 -0.472890 -1.500804 -0.259839 11 1 0 -1.043368 -0.268648 -1.381224 12 6 0 -0.108892 0.527594 0.406408 13 6 0 1.244117 0.750738 -0.051054 14 6 0 1.465854 1.082775 -1.505352 15 1 0 2.516336 1.290215 -1.725729 16 1 0 1.117633 0.285832 -2.167257 17 1 0 0.857909 1.980615 -1.716660 18 1 0 1.857449 1.333004 0.631048 19 1 0 -0.148742 0.385095 1.493656 20 1 0 -2.835718 0.400200 0.239333 21 1 0 -2.314823 -0.866739 1.341705 22 1 0 -0.659398 1.605367 0.158307 23 8 0 -1.308578 2.876322 -0.134267 24 6 0 -0.550818 3.765109 0.576200 25 1 0 -0.186429 4.634869 -0.024585 26 1 0 -1.069160 4.222293 1.457034 27 1 0 0.386215 3.315968 1.007010 28 35 0 2.557804 -1.173552 0.237361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7781378 0.4026851 0.2853782 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 785.1747343193 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000755 -0.001082 0.000224 Ang= 0.15 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 174. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1439 465. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 174. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2137 2007. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69807469 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064468 0.000126609 0.000413253 2 6 -0.000137016 -0.000212420 0.000048333 3 6 -0.000048075 -0.000045965 -0.000052504 4 1 0.000001620 0.000025278 -0.000065647 5 1 0.000004706 0.000030634 0.000011634 6 1 -0.000094297 -0.000140617 -0.000029787 7 1 -0.000071966 -0.000006708 -0.000026165 8 1 0.000157736 0.000154690 0.000129706 9 6 0.000358256 0.000088756 0.000186835 10 1 0.000356548 -0.000035851 -0.000007165 11 1 -0.000050934 -0.000053257 -0.000126110 12 6 0.000700331 -0.000529038 0.001531937 13 6 -0.000667428 0.000762356 0.000201158 14 6 0.000792817 0.001950260 0.000032797 15 1 0.000402463 0.000401076 0.000404285 16 1 -0.000263040 -0.000215437 -0.000000851 17 1 -0.001709739 -0.002297984 -0.000860639 18 1 -0.000330038 -0.000286219 -0.000300176 19 1 0.000062501 0.000158006 -0.000000467 20 1 -0.000039785 -0.000246282 -0.000119440 21 1 -0.000099339 -0.000020982 0.000044668 22 1 0.000942885 -0.000270676 -0.002192486 23 8 -0.000502924 -0.000508026 0.002335173 24 6 -0.000317348 0.000440858 -0.002185355 25 1 0.000120681 -0.000240689 -0.000075508 26 1 0.000147943 0.000001417 -0.000102489 27 1 0.000308455 0.000862716 0.000663739 28 35 -0.000089480 0.000107498 0.000141273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335173 RMS 0.000668058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494539 RMS 0.000418319 Search for a saddle point. Step number 56 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04907 0.00064 0.00164 0.00213 0.00235 Eigenvalues --- 0.00274 0.00335 0.00448 0.00685 0.00942 Eigenvalues --- 0.01394 0.01881 0.02270 0.02698 0.02824 Eigenvalues --- 0.03239 0.03337 0.03612 0.03873 0.03966 Eigenvalues --- 0.03994 0.04019 0.04082 0.04385 0.04712 Eigenvalues --- 0.04720 0.04962 0.05795 0.05912 0.06380 Eigenvalues --- 0.06848 0.06889 0.07066 0.07306 0.07496 Eigenvalues --- 0.07569 0.08169 0.08570 0.09913 0.10871 Eigenvalues --- 0.11417 0.11752 0.12485 0.12737 0.13391 Eigenvalues --- 0.13479 0.13726 0.13773 0.15062 0.16120 Eigenvalues --- 0.16586 0.17989 0.19939 0.22469 0.22830 Eigenvalues --- 0.26752 0.27318 0.27488 0.27772 0.28398 Eigenvalues --- 0.29393 0.30931 0.31123 0.32098 0.32233 Eigenvalues --- 0.32405 0.32851 0.33230 0.33301 0.33326 Eigenvalues --- 0.33455 0.33514 0.33700 0.33765 0.34475 Eigenvalues --- 0.35182 0.37532 0.40574 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71691 0.46100 0.39695 -0.12007 -0.10281 A35 D61 D63 R26 D52 1 -0.08982 -0.08137 -0.07144 0.06465 -0.06090 RFO step: Lambda0=1.892505502D-07 Lambda=-3.20950746D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097437 RMS(Int)= 0.01111371 Iteration 2 RMS(Cart)= 0.03143022 RMS(Int)= 0.00226125 Iteration 3 RMS(Cart)= 0.01152996 RMS(Int)= 0.00057836 Iteration 4 RMS(Cart)= 0.00012292 RMS(Int)= 0.00033199 Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00033199 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89764 0.00005 0.00000 0.00009 0.00009 2.89774 R2 2.90012 -0.00014 0.00000 -0.00080 -0.00080 2.89932 R3 2.07783 -0.00023 0.00000 -0.00053 -0.00053 2.07730 R4 2.08071 -0.00007 0.00000 -0.00015 -0.00015 2.08056 R5 2.89639 -0.00019 0.00000 -0.00049 -0.00049 2.89589 R6 2.07793 0.00002 0.00000 -0.00002 -0.00002 2.07791 R7 2.07873 -0.00018 0.00000 -0.00056 -0.00056 2.07817 R8 2.07213 -0.00007 0.00000 -0.00021 -0.00021 2.07192 R9 2.07369 -0.00001 0.00000 -0.00006 -0.00006 2.07363 R10 2.07397 -0.00017 0.00000 -0.00046 -0.00046 2.07352 R11 2.08159 -0.00009 0.00000 -0.00029 -0.00029 2.08130 R12 2.07757 -0.00007 0.00000 -0.00019 -0.00019 2.07738 R13 2.89195 0.00049 0.00000 0.00081 0.00081 2.89276 R14 2.73175 0.00146 0.00000 0.00304 0.00284 2.73459 R15 2.07354 -0.00003 0.00000 -0.00001 -0.00001 2.07353 R16 2.33456 0.00012 0.00000 0.00028 -0.00001 2.33455 R17 2.84991 0.00018 0.00000 0.00393 0.00403 2.85395 R18 2.05318 0.00024 0.00000 0.00114 0.00114 2.05432 R19 4.43657 0.00005 0.00000 0.00732 0.00728 4.44385 R20 2.06587 -0.00056 0.00000 -0.00153 -0.00153 2.06434 R21 2.06534 0.00028 0.00000 -0.00031 -0.00032 2.06502 R22 2.08758 -0.00249 0.00000 -0.00745 -0.00714 2.08044 R23 5.97168 -0.00021 0.00000 -0.00046 -0.00037 5.97131 R24 5.80119 0.00043 0.00000 -0.00470 -0.00480 5.79639 R25 2.75301 0.00023 0.00000 0.00237 0.00206 2.75508 R26 2.58341 0.00178 0.00000 0.00364 0.00385 2.58725 R27 2.11295 -0.00024 0.00000 -0.00176 -0.00176 2.11119 R28 2.11579 0.00017 0.00000 0.00049 0.00049 2.11628 R29 2.12572 -0.00087 0.00000 -0.00558 -0.00518 2.12054 A1 1.98610 -0.00019 0.00000 -0.00147 -0.00147 1.98463 A2 1.91384 0.00016 0.00000 0.00160 0.00160 1.91544 A3 1.90425 0.00002 0.00000 -0.00068 -0.00068 1.90357 A4 1.89670 0.00006 0.00000 0.00127 0.00127 1.89798 A5 1.90682 -0.00001 0.00000 -0.00119 -0.00119 1.90563 A6 1.85132 -0.00004 0.00000 0.00060 0.00060 1.85192 A7 1.97784 -0.00017 0.00000 -0.00090 -0.00091 1.97694 A8 1.90642 -0.00001 0.00000 0.00010 0.00010 1.90653 A9 1.90562 0.00019 0.00000 0.00080 0.00079 1.90641 A10 1.90822 0.00015 0.00000 0.00131 0.00131 1.90953 A11 1.91084 -0.00011 0.00000 -0.00121 -0.00121 1.90963 A12 1.85056 -0.00004 0.00000 -0.00004 -0.00004 1.85053 A13 1.94636 0.00002 0.00000 0.00038 0.00038 1.94674 A14 1.93957 0.00003 0.00000 -0.00023 -0.00023 1.93933 A15 1.93941 -0.00007 0.00000 -0.00019 -0.00019 1.93922 A16 1.87945 -0.00001 0.00000 0.00008 0.00008 1.87952 A17 1.87973 0.00003 0.00000 0.00014 0.00014 1.87987 A18 1.87626 0.00001 0.00000 -0.00017 -0.00017 1.87609 A19 1.92334 -0.00064 0.00000 -0.00442 -0.00442 1.91891 A20 1.89581 -0.00014 0.00000 0.00134 0.00134 1.89714 A21 1.95255 0.00115 0.00000 0.00507 0.00507 1.95762 A22 1.85499 0.00024 0.00000 0.00131 0.00131 1.85631 A23 1.91429 -0.00026 0.00000 -0.00197 -0.00197 1.91232 A24 1.92028 -0.00040 0.00000 -0.00151 -0.00152 1.91876 A25 2.07184 -0.00003 0.00000 -0.01217 -0.01150 2.06034 A26 1.93573 -0.00016 0.00000 0.00122 0.00092 1.93665 A27 1.82518 0.00074 0.00000 0.00401 0.00470 1.82988 A28 1.94723 0.00018 0.00000 0.00610 0.00610 1.95332 A29 1.79144 -0.00071 0.00000 0.00645 0.00508 1.79652 A30 1.87141 -0.00002 0.00000 -0.00498 -0.00470 1.86671 A31 2.06777 0.00048 0.00000 -0.00021 -0.00026 2.06751 A32 1.99589 -0.00004 0.00000 0.00601 0.00571 2.00160 A33 1.93727 -0.00020 0.00000 -0.00359 -0.00319 1.93408 A34 1.98713 -0.00028 0.00000 0.00261 0.00266 1.98979 A35 1.78918 -0.00011 0.00000 -0.00319 -0.00331 1.78587 A36 1.61707 -0.00001 0.00000 -0.00487 -0.00483 1.61224 A37 1.95784 0.00019 0.00000 0.00246 0.00219 1.96004 A38 1.95695 -0.00010 0.00000 -0.00295 -0.00266 1.95429 A39 1.85718 0.00044 0.00000 0.01293 0.01275 1.86993 A40 1.89910 -0.00003 0.00000 -0.00226 -0.00225 1.89685 A41 1.91350 -0.00039 0.00000 -0.00965 -0.00928 1.90422 A42 1.87701 -0.00013 0.00000 -0.00070 -0.00094 1.87607 A43 1.29813 0.00006 0.00000 0.00128 0.00113 1.29926 A44 1.84251 0.00120 0.00000 0.03785 0.03769 1.88020 A45 3.14159 -0.00231 0.00000 -0.05315 -0.05278 3.08881 A46 1.78832 -0.00001 0.00000 0.01445 0.01420 1.80253 A47 1.99010 0.00042 0.00000 0.00279 0.00229 1.99239 A48 2.00173 -0.00002 0.00000 -0.00474 -0.00439 1.99733 A49 1.98360 -0.00054 0.00000 0.00040 0.00065 1.98425 A50 1.82964 -0.00002 0.00000 0.00008 0.00009 1.82973 A51 1.81821 -0.00001 0.00000 0.00547 0.00580 1.82401 A52 1.82078 0.00018 0.00000 -0.00365 -0.00416 1.81662 A53 1.53267 0.00049 0.00000 0.02230 0.02343 1.55610 A54 0.75683 0.00009 0.00000 -0.00012 -0.00003 0.75680 D1 3.13665 -0.00014 0.00000 -0.01503 -0.01503 3.12162 D2 -1.01453 -0.00008 0.00000 -0.01389 -0.01389 -1.02842 D3 1.00187 -0.00003 0.00000 -0.01344 -0.01344 0.98844 D4 -1.01826 -0.00007 0.00000 -0.01321 -0.01321 -1.03148 D5 1.11374 -0.00000 0.00000 -0.01207 -0.01207 1.10167 D6 3.13015 0.00005 0.00000 -0.01162 -0.01162 3.11853 D7 1.00239 -0.00002 0.00000 -0.01198 -0.01198 0.99041 D8 3.13440 0.00005 0.00000 -0.01084 -0.01084 3.12355 D9 -1.13238 0.00010 0.00000 -0.01039 -0.01039 -1.14277 D10 -1.03508 0.00013 0.00000 -0.00475 -0.00475 -1.03983 D11 0.99046 -0.00002 0.00000 -0.00486 -0.00487 0.98560 D12 3.11354 0.00012 0.00000 -0.00259 -0.00259 3.11095 D13 3.11038 -0.00000 0.00000 -0.00675 -0.00676 3.10362 D14 -1.14726 -0.00015 0.00000 -0.00686 -0.00687 -1.15413 D15 0.97581 -0.00001 0.00000 -0.00459 -0.00459 0.97122 D16 1.09776 0.00002 0.00000 -0.00752 -0.00752 1.09023 D17 3.12330 -0.00013 0.00000 -0.00763 -0.00763 3.11567 D18 -1.03681 0.00001 0.00000 -0.00536 -0.00536 -1.04217 D19 3.13976 -0.00003 0.00000 -0.00238 -0.00238 3.13738 D20 -1.04622 -0.00001 0.00000 -0.00219 -0.00219 -1.04841 D21 1.04229 -0.00003 0.00000 -0.00268 -0.00268 1.03961 D22 1.00875 -0.00001 0.00000 -0.00285 -0.00285 1.00591 D23 3.10596 0.00001 0.00000 -0.00266 -0.00266 3.10331 D24 -1.08871 -0.00001 0.00000 -0.00315 -0.00315 -1.09186 D25 -1.01156 0.00002 0.00000 -0.00286 -0.00286 -1.01442 D26 1.08565 0.00004 0.00000 -0.00267 -0.00267 1.08298 D27 -3.10902 0.00001 0.00000 -0.00317 -0.00317 -3.11219 D28 -3.11602 -0.00005 0.00000 -0.01336 -0.01293 -3.12895 D29 0.87835 -0.00012 0.00000 -0.01185 -0.01178 0.86657 D30 -1.13346 -0.00043 0.00000 -0.00878 -0.00928 -1.14274 D31 1.02744 0.00017 0.00000 -0.00978 -0.00935 1.01809 D32 -1.26138 0.00009 0.00000 -0.00827 -0.00820 -1.26958 D33 3.01000 -0.00021 0.00000 -0.00520 -0.00570 3.00429 D34 -1.00709 0.00026 0.00000 -0.00933 -0.00890 -1.01600 D35 2.98727 0.00019 0.00000 -0.00782 -0.00775 2.97952 D36 0.97546 -0.00012 0.00000 -0.00476 -0.00526 0.97021 D37 0.94783 0.00022 0.00000 -0.00718 -0.00704 0.94079 D38 -2.91567 0.00031 0.00000 0.00509 0.00497 -2.91070 D39 -1.11471 0.00017 0.00000 0.00023 0.00021 -1.11450 D40 -3.05168 0.00015 0.00000 -0.01096 -0.01061 -3.06229 D41 -0.63200 0.00024 0.00000 0.00131 0.00139 -0.63061 D42 1.16896 0.00010 0.00000 -0.00355 -0.00337 1.16559 D43 -1.05298 -0.00018 0.00000 -0.01066 -0.01069 -1.06366 D44 1.36670 -0.00009 0.00000 0.00161 0.00132 1.36803 D45 -3.11552 -0.00023 0.00000 -0.00325 -0.00344 -3.11896 D46 -0.35495 0.00013 0.00000 0.08278 0.08294 -0.27200 D47 1.81867 0.00009 0.00000 0.07390 0.07449 1.89315 D48 -2.41127 -0.00005 0.00000 0.08171 0.08176 -2.32950 D49 3.08089 -0.00002 0.00000 0.01430 0.01380 3.09469 D50 -1.05917 0.00002 0.00000 0.01097 0.01050 -1.04868 D51 0.98844 0.00007 0.00000 0.01641 0.01571 1.00415 D52 0.65777 -0.00019 0.00000 0.00075 0.00066 0.65843 D53 2.80089 -0.00016 0.00000 -0.00258 -0.00264 2.79825 D54 -1.43468 -0.00010 0.00000 0.00286 0.00257 -1.43211 D55 -1.06353 -0.00006 0.00000 0.00703 0.00695 -1.05658 D56 1.07959 -0.00002 0.00000 0.00370 0.00365 1.08324 D57 3.12720 0.00003 0.00000 0.00915 0.00886 3.13606 D58 1.80064 0.00036 0.00000 -0.00586 -0.00561 1.79503 D59 -0.42404 -0.00005 0.00000 -0.00146 -0.00134 -0.42538 D60 -2.43376 0.00026 0.00000 -0.00237 -0.00232 -2.43608 D61 -0.72625 -0.00004 0.00000 -0.00361 -0.00362 -0.72987 D62 1.44976 0.00012 0.00000 -0.00414 -0.00429 1.44547 D63 -2.76196 -0.00044 0.00000 -0.01724 -0.01705 -2.77901 D64 0.37986 0.00010 0.00000 -0.01001 -0.01092 0.36894 D65 -1.74111 -0.00017 0.00000 -0.01527 -0.01590 -1.75700 D66 2.47990 0.00015 0.00000 -0.00687 -0.00764 2.47226 D67 0.61324 0.00003 0.00000 0.00360 0.00350 0.61674 D68 -2.69074 0.00075 0.00000 0.08314 0.08394 -2.60680 D69 -2.83462 0.00017 0.00000 -0.06071 -0.05974 -2.89436 D70 2.24025 0.00003 0.00000 0.03872 0.03804 2.27829 D71 -1.93304 0.00032 0.00000 0.03730 0.03651 -1.89653 D72 0.15974 0.00012 0.00000 0.02906 0.02809 0.18783 D73 0.79126 0.00044 0.00000 -0.00819 -0.00919 0.78208 D74 -1.38487 0.00024 0.00000 -0.01579 -0.01661 -1.40148 D75 2.98383 0.00020 0.00000 -0.01655 -0.01729 2.96654 Item Value Threshold Converged? Maximum Force 0.002495 0.000015 NO RMS Force 0.000418 0.000010 NO Maximum Displacement 0.172469 0.000060 NO RMS Displacement 0.036774 0.000040 NO Predicted change in Energy=-1.683595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031262 0.111982 0.140352 2 6 0 0.058997 -0.290625 1.617215 3 6 0 1.489841 -0.265155 2.165314 4 1 0 1.521023 -0.553119 3.222776 5 1 0 2.137441 -0.957026 1.612113 6 1 0 1.928197 0.737048 2.079245 7 1 0 -0.573363 0.381397 2.215202 8 1 0 -0.363297 -1.298028 1.744457 9 6 0 -1.456139 0.063152 -0.426456 10 1 0 -1.860726 -0.957430 -0.338447 11 1 0 -2.102077 0.706332 0.187996 12 6 0 -1.511628 0.512324 -1.888805 13 6 0 -2.800459 0.530703 -2.546544 14 6 0 -3.927889 1.299316 -1.899264 15 1 0 -4.838844 1.285237 -2.502010 16 1 0 -4.162180 0.919128 -0.901923 17 1 0 -3.587437 2.340034 -1.785105 18 1 0 -2.756943 0.635957 -3.627659 19 1 0 -0.753352 -0.007191 -2.488060 20 1 0 0.367247 1.127788 0.007298 21 1 0 0.617193 -0.550724 -0.453361 22 1 0 -1.196164 1.706529 -1.865281 23 8 0 -0.836461 3.115574 -1.761616 24 6 0 -0.850147 3.540164 -3.063158 25 1 0 -1.434089 4.477486 -3.232154 26 1 0 0.162435 3.751879 -3.492112 27 1 0 -1.298423 2.797489 -3.774976 28 35 0 -3.693460 -1.639602 -2.695813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533415 0.000000 3 C 2.560558 1.532441 0.000000 4 H 3.514724 2.187292 1.096413 0.000000 5 H 2.830571 2.182669 1.097316 1.771255 0.000000 6 H 2.826569 2.182542 1.097257 1.771435 1.769712 7 H 2.161357 1.099583 2.162714 2.504991 3.082783 8 H 2.161372 1.099720 2.162885 2.508182 2.527348 9 C 1.534253 2.568538 3.937494 4.749756 4.255625 10 H 2.172517 2.820387 4.239618 4.927677 4.448598 11 H 2.154947 2.776118 4.213722 4.891110 4.771623 12 C 2.543469 3.924763 5.103839 6.038245 5.266035 13 C 3.881132 5.117417 6.421967 7.289370 6.625000 14 C 4.555600 5.548765 6.951270 7.704378 7.362681 15 H 5.609942 6.590918 8.014979 8.752179 8.403708 16 H 4.336163 5.062401 6.538793 7.174918 7.037440 17 H 4.617140 5.638495 6.940574 7.716577 7.428723 18 H 4.679935 6.024681 7.239179 8.163538 7.344917 19 H 2.728400 4.194464 5.172268 6.171261 5.105908 20 H 1.099261 2.167658 2.803130 3.807354 3.171036 21 H 1.100985 2.160213 2.774982 3.785617 2.596618 22 H 2.814630 4.206166 5.229517 6.194952 5.504518 23 O 3.645188 4.880628 5.679946 6.622779 6.067307 24 C 4.762928 6.116157 6.876985 7.867044 7.142028 25 H 5.692043 6.962799 7.757234 8.700908 8.109049 26 H 5.145986 6.515962 7.064350 8.091261 7.219942 27 H 4.914004 6.360405 7.241633 8.254961 7.410956 28 Br 4.952128 5.873916 7.237836 7.962473 7.281727 6 7 8 9 10 6 H 0.000000 7 H 2.530371 0.000000 8 H 3.082947 1.756758 0.000000 9 C 4.264552 2.803379 2.785674 0.000000 10 H 4.803377 3.157671 2.587816 1.101374 0.000000 11 H 4.452064 2.559710 3.076262 1.099303 1.761675 12 C 5.256265 4.211930 4.218606 1.530783 2.164637 13 C 6.618209 5.258942 5.262766 2.553541 2.823708 14 C 7.102001 5.387416 5.720945 3.131582 3.435435 15 H 8.190315 6.423655 6.688517 4.152602 4.310423 16 H 6.783304 4.783852 5.133286 2.877746 3.022527 17 H 6.922787 5.378044 6.007361 3.401845 3.993447 18 H 7.384410 6.242744 6.191080 3.502556 3.763111 19 H 5.348353 4.722719 4.442140 2.179236 2.598089 20 H 2.623396 2.513302 3.071807 2.155534 3.071080 21 H 3.129087 3.067166 2.519966 2.162469 2.513701 22 H 5.124530 4.335228 4.769826 2.199657 3.141582 23 O 5.296502 4.833221 5.656529 3.388794 4.434398 24 C 6.482358 6.157557 6.838004 4.405569 5.354780 25 H 7.314835 6.869679 7.698690 5.230561 6.172024 26 H 6.576257 6.668958 7.293807 5.062088 6.018004 27 H 6.994884 6.499650 6.936272 4.325974 5.121067 28 Br 7.749366 6.159344 5.560815 3.613165 3.062915 11 12 13 14 15 11 H 0.000000 12 C 2.167803 0.000000 13 C 2.827771 1.447080 0.000000 14 C 2.835819 2.541216 1.510244 0.000000 15 H 3.880870 3.470414 2.174009 1.092401 0.000000 16 H 2.340348 2.857420 2.170239 1.092759 1.775440 17 H 2.961149 2.767717 2.114900 1.100924 1.786777 18 H 3.872083 2.142361 1.087099 2.190551 2.454172 19 H 3.080495 1.097263 2.117403 3.483005 4.285067 20 H 2.511541 2.739375 4.112539 4.702402 5.781418 21 H 3.063651 2.778929 4.151053 5.115764 6.110323 22 H 2.457035 1.235393 2.102486 2.762118 3.721831 23 O 3.347718 2.692385 3.339903 3.588128 4.462889 24 C 4.490873 3.314284 3.623184 3.981023 4.616198 25 H 5.134710 4.187255 4.232508 4.253986 4.723973 26 H 5.286452 3.983441 4.477590 5.028218 5.663693 27 H 4.552356 2.970703 2.983869 3.560465 4.054865 28 Br 4.043793 3.168981 2.351586 3.053963 3.147085 16 17 18 19 20 16 H 0.000000 17 H 1.768986 0.000000 18 H 3.079694 2.643598 0.000000 19 H 3.872209 3.746418 2.393052 0.000000 20 H 4.624493 4.507968 4.818234 2.961542 0.000000 21 H 5.020366 5.273418 4.782172 2.512732 1.758431 22 H 3.216413 2.475064 2.586142 1.876372 2.507139 23 O 4.077236 2.858300 3.649502 3.207224 2.920490 24 C 4.744505 3.250614 3.519794 3.594973 4.090148 25 H 5.053154 3.361482 4.082121 4.596673 4.995933 26 H 5.782374 4.355309 4.272015 3.997173 4.378776 27 H 4.470322 3.067318 2.611743 3.133605 4.457348 28 Br 3.159880 4.083888 2.631268 3.369297 5.608440 21 22 23 24 25 21 H 0.000000 22 H 3.221330 0.000000 23 O 4.155283 1.457923 0.000000 24 C 5.069466 2.217399 1.369115 0.000000 25 H 6.100192 3.098896 2.091518 1.117193 0.000000 26 H 5.287079 2.945476 2.096973 1.119887 1.772842 27 H 5.090504 2.201724 2.090025 1.122141 1.770720 28 Br 4.979555 4.257096 5.625555 5.920249 6.543026 26 27 28 26 H 0.000000 27 H 1.767760 0.000000 28 Br 6.676083 5.156411 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 -2.359863 -0.627530 0.281976 2 6 0 -3.251280 -1.632317 -0.457714 3 6 0 -4.648996 -1.767885 0.155792 4 1 0 -5.262909 -2.488983 -0.396702 5 1 0 -4.592148 -2.107589 1.197652 6 1 0 -5.177713 -0.806425 0.150768 7 1 0 -3.342293 -1.329212 -1.510769 8 1 0 -2.758891 -2.615610 -0.466251 9 6 0 -0.948592 -0.504335 -0.307148 10 1 0 -0.440956 -1.481176 -0.273822 11 1 0 -1.032504 -0.235102 -1.369664 12 6 0 -0.103936 0.537818 0.430260 13 6 0 1.247631 0.769068 -0.032160 14 6 0 1.461982 1.108547 -1.488060 15 1 0 2.511273 1.308319 -1.717015 16 1 0 1.104122 0.315900 -2.149701 17 1 0 0.868491 2.010885 -1.701575 18 1 0 1.869759 1.341090 0.651602 19 1 0 -0.144100 0.379235 1.515259 20 1 0 -2.833411 0.364477 0.275048 21 1 0 -2.285746 -0.923236 1.339914 22 1 0 -0.662261 1.616133 0.202871 23 8 0 -1.359736 2.854355 -0.122512 24 6 0 -0.640552 3.806208 0.549224 25 1 0 -0.352987 4.687015 -0.074959 26 1 0 -1.165539 4.242899 1.436825 27 1 0 0.330365 3.427493 0.965273 28 35 0 2.563056 -1.162240 0.231780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7697287 0.4050162 0.2850885 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 784.6937743385 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.000840 0.000512 -0.006601 Ang= -0.76 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= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2136 1984. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2136 1984. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69817132 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019716 0.000057565 0.000143069 2 6 0.000028965 -0.000034126 -0.000025057 3 6 -0.000014130 0.000013612 0.000025157 4 1 0.000007685 0.000005229 0.000011284 5 1 0.000000971 0.000011838 0.000003057 6 1 -0.000005515 0.000013018 0.000005449 7 1 -0.000021397 -0.000000214 0.000001085 8 1 0.000013437 -0.000012908 0.000022586 9 6 0.000927836 0.000408554 0.000260623 10 1 -0.000001282 0.000051702 -0.000136491 11 1 0.000122288 -0.000067120 -0.000065773 12 6 -0.000486158 -0.000608020 0.000701621 13 6 -0.000279516 0.001367281 0.000206566 14 6 0.000157946 -0.000156642 -0.000365161 15 1 0.000048116 -0.000234597 -0.000230626 16 1 -0.000312661 -0.000239090 0.000071875 17 1 0.000296595 -0.000765808 -0.000497813 18 1 -0.000115652 0.000161987 0.000128379 19 1 -0.000426638 -0.000228616 -0.000296278 20 1 -0.000005586 -0.000057082 0.000046986 21 1 0.000003306 -0.000024809 -0.000011854 22 1 0.000335648 0.000337451 -0.000375261 23 8 -0.000988708 -0.000033662 0.001190406 24 6 0.001813174 -0.000529409 -0.000660720 25 1 -0.000361583 -0.000228999 0.000047687 26 1 0.000056464 0.000491069 -0.000303312 27 1 -0.000728475 0.000053084 -0.000009367 28 35 -0.000084846 0.000248713 0.000111883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813174 RMS 0.000407134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371029 RMS 0.000288315 Search for a saddle point. Step number 57 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04914 -0.00062 0.00204 0.00223 0.00269 Eigenvalues --- 0.00335 0.00357 0.00458 0.00676 0.00966 Eigenvalues --- 0.01386 0.01831 0.02284 0.02725 0.02812 Eigenvalues --- 0.03233 0.03426 0.03612 0.03894 0.03966 Eigenvalues --- 0.03994 0.04019 0.04083 0.04391 0.04712 Eigenvalues --- 0.04720 0.04960 0.05816 0.05922 0.06467 Eigenvalues --- 0.06880 0.06931 0.07065 0.07304 0.07495 Eigenvalues --- 0.07575 0.08175 0.08574 0.09912 0.10879 Eigenvalues --- 0.11424 0.11751 0.12485 0.12752 0.13387 Eigenvalues --- 0.13479 0.13703 0.13776 0.15086 0.16120 Eigenvalues --- 0.16584 0.18166 0.19939 0.22492 0.22844 Eigenvalues --- 0.26758 0.27318 0.27495 0.27772 0.28399 Eigenvalues --- 0.29394 0.30934 0.31126 0.32099 0.32233 Eigenvalues --- 0.32406 0.32852 0.33230 0.33301 0.33326 Eigenvalues --- 0.33457 0.33515 0.33699 0.33721 0.34475 Eigenvalues --- 0.35181 0.37610 0.40612 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71637 0.46004 0.39759 -0.11934 -0.10368 A35 D61 D63 R26 D52 1 -0.08987 -0.08227 -0.07354 0.06444 -0.06000 RFO step: Lambda0=3.243888836D-06 Lambda=-9.37477821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10001961 RMS(Int)= 0.01577128 Iteration 2 RMS(Cart)= 0.02699691 RMS(Int)= 0.00276581 Iteration 3 RMS(Cart)= 0.00078989 RMS(Int)= 0.00270437 Iteration 4 RMS(Cart)= 0.00000946 RMS(Int)= 0.00270437 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00270437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 0.00002 0.00000 0.00002 0.00002 2.89775 R2 2.89932 0.00010 0.00000 -0.00065 -0.00065 2.89866 R3 2.07730 -0.00006 0.00000 -0.00062 -0.00062 2.07668 R4 2.08056 0.00003 0.00000 0.00027 0.00027 2.08083 R5 2.89589 0.00000 0.00000 0.00002 0.00002 2.89592 R6 2.07791 0.00000 0.00000 -0.00009 -0.00009 2.07782 R7 2.07817 0.00002 0.00000 0.00017 0.00017 2.07834 R8 2.07192 0.00001 0.00000 -0.00001 -0.00001 2.07191 R9 2.07363 0.00001 0.00000 -0.00001 -0.00001 2.07362 R10 2.07352 -0.00000 0.00000 0.00005 0.00005 2.07357 R11 2.08130 -0.00006 0.00000 -0.00022 -0.00022 2.08107 R12 2.07738 -0.00015 0.00000 0.00045 0.00045 2.07784 R13 2.89276 0.00017 0.00000 -0.00269 -0.00269 2.89007 R14 2.73459 0.00050 0.00000 0.00642 0.00922 2.74381 R15 2.07353 -0.00003 0.00000 -0.00050 -0.00050 2.07302 R16 2.33455 0.00012 0.00000 -0.00949 -0.01016 2.32440 R17 2.85395 -0.00093 0.00000 -0.02284 -0.02135 2.83260 R18 2.05432 -0.00012 0.00000 0.00001 0.00001 2.05433 R19 4.44385 0.00014 0.00000 0.00570 0.00579 4.44964 R20 2.06434 0.00009 0.00000 0.00008 0.00008 2.06442 R21 2.06502 0.00040 0.00000 0.00525 0.00545 2.07047 R22 2.08044 -0.00063 0.00000 -0.00486 -0.00440 2.07605 R23 5.97131 -0.00047 0.00000 0.03625 0.03631 6.00762 R24 5.79639 -0.00001 0.00000 -0.02099 -0.02183 5.77456 R25 2.75508 -0.00028 0.00000 0.01182 0.01125 2.76632 R26 2.58725 0.00081 0.00000 0.00868 0.00748 2.59473 R27 2.11119 -0.00001 0.00000 -0.00137 -0.00137 2.10982 R28 2.11628 0.00026 0.00000 0.00170 0.00170 2.11798 R29 2.12054 0.00031 0.00000 0.00308 0.00168 2.12222 A1 1.98463 0.00000 0.00000 -0.00108 -0.00108 1.98354 A2 1.91544 0.00001 0.00000 0.00274 0.00274 1.91818 A3 1.90357 -0.00004 0.00000 -0.00156 -0.00157 1.90200 A4 1.89798 0.00002 0.00000 0.00103 0.00103 1.89900 A5 1.90563 -0.00001 0.00000 -0.00249 -0.00250 1.90313 A6 1.85192 0.00001 0.00000 0.00154 0.00154 1.85346 A7 1.97694 0.00001 0.00000 -0.00049 -0.00049 1.97644 A8 1.90653 -0.00000 0.00000 0.00085 0.00085 1.90737 A9 1.90641 0.00000 0.00000 -0.00038 -0.00038 1.90603 A10 1.90953 0.00001 0.00000 0.00082 0.00082 1.91035 A11 1.90963 -0.00002 0.00000 -0.00077 -0.00077 1.90886 A12 1.85053 -0.00000 0.00000 0.00002 0.00002 1.85054 A13 1.94674 0.00002 0.00000 0.00038 0.00038 1.94711 A14 1.93933 -0.00001 0.00000 -0.00081 -0.00081 1.93853 A15 1.93922 -0.00000 0.00000 0.00049 0.00049 1.93970 A16 1.87952 -0.00001 0.00000 0.00011 0.00011 1.87964 A17 1.87987 -0.00000 0.00000 -0.00002 -0.00002 1.87985 A18 1.87609 0.00000 0.00000 -0.00015 -0.00015 1.87594 A19 1.91891 -0.00008 0.00000 -0.00147 -0.00146 1.91746 A20 1.89714 -0.00012 0.00000 0.00445 0.00445 1.90159 A21 1.95762 0.00041 0.00000 0.00454 0.00453 1.96215 A22 1.85631 0.00009 0.00000 0.00100 0.00099 1.85730 A23 1.91232 -0.00028 0.00000 -0.00686 -0.00686 1.90546 A24 1.91876 -0.00003 0.00000 -0.00177 -0.00180 1.91696 A25 2.06034 0.00137 0.00000 0.03783 0.04065 2.10099 A26 1.93665 -0.00034 0.00000 0.00945 0.00872 1.94537 A27 1.82988 -0.00038 0.00000 -0.01835 -0.01559 1.81429 A28 1.95332 -0.00074 0.00000 -0.03449 -0.03523 1.91809 A29 1.79652 -0.00027 0.00000 -0.01787 -0.02240 1.77412 A30 1.86671 0.00032 0.00000 0.02201 0.02246 1.88917 A31 2.06751 0.00085 0.00000 0.03796 0.03828 2.10579 A32 2.00160 -0.00030 0.00000 -0.01179 -0.01277 1.98883 A33 1.93408 -0.00029 0.00000 -0.01640 -0.01509 1.91899 A34 1.98979 -0.00038 0.00000 -0.01831 -0.01808 1.97171 A35 1.78587 -0.00021 0.00000 -0.00792 -0.00850 1.77737 A36 1.61224 0.00011 0.00000 0.00775 0.00763 1.61987 A37 1.96004 -0.00008 0.00000 -0.00522 -0.00461 1.95542 A38 1.95429 0.00032 0.00000 0.01046 0.01006 1.96434 A39 1.86993 -0.00059 0.00000 -0.02905 -0.03003 1.83989 A40 1.89685 -0.00005 0.00000 0.00064 0.00056 1.89741 A41 1.90422 0.00023 0.00000 0.00324 0.00435 1.90857 A42 1.87607 0.00019 0.00000 0.02080 0.02024 1.89631 A43 1.29926 -0.00026 0.00000 -0.02988 -0.02986 1.26940 A44 1.88020 0.00024 0.00000 0.07222 0.06973 1.94993 A45 3.08881 -0.00024 0.00000 -0.03655 -0.02830 3.06051 A46 1.80253 -0.00062 0.00000 -0.04689 -0.05767 1.74486 A47 1.99239 -0.00026 0.00000 -0.02396 -0.02454 1.96785 A48 1.99733 0.00046 0.00000 0.02794 0.03370 2.03103 A49 1.98425 0.00000 0.00000 -0.00784 -0.02086 1.96339 A50 1.82973 -0.00006 0.00000 -0.00158 -0.00147 1.82826 A51 1.82401 -0.00041 0.00000 -0.02766 -0.02073 1.80328 A52 1.81662 0.00023 0.00000 0.03374 0.03348 1.85009 A53 1.55610 0.00036 0.00000 0.12389 0.11545 1.67156 A54 0.75680 0.00005 0.00000 -0.00599 -0.00580 0.75099 D1 3.12162 -0.00003 0.00000 -0.05382 -0.05382 3.06780 D2 -1.02842 -0.00002 0.00000 -0.05250 -0.05250 -1.08092 D3 0.98844 -0.00002 0.00000 -0.05222 -0.05222 0.93622 D4 -1.03148 0.00001 0.00000 -0.05121 -0.05121 -1.08269 D5 1.10167 0.00003 0.00000 -0.04989 -0.04989 1.05178 D6 3.11853 0.00003 0.00000 -0.04961 -0.04961 3.06892 D7 0.99041 0.00001 0.00000 -0.04873 -0.04873 0.94168 D8 3.12355 0.00002 0.00000 -0.04740 -0.04740 3.07616 D9 -1.14277 0.00002 0.00000 -0.04712 -0.04712 -1.18990 D10 -1.03983 0.00002 0.00000 -0.00026 -0.00026 -1.04010 D11 0.98560 0.00001 0.00000 0.00266 0.00265 0.98825 D12 3.11095 0.00016 0.00000 0.00644 0.00645 3.11740 D13 3.10362 -0.00001 0.00000 -0.00381 -0.00381 3.09981 D14 -1.15413 -0.00002 0.00000 -0.00089 -0.00089 -1.15502 D15 0.97122 0.00012 0.00000 0.00290 0.00290 0.97413 D16 1.09023 -0.00003 0.00000 -0.00485 -0.00485 1.08539 D17 3.11567 -0.00004 0.00000 -0.00193 -0.00193 3.11374 D18 -1.04217 0.00011 0.00000 0.00186 0.00186 -1.04030 D19 3.13738 0.00001 0.00000 -0.01033 -0.01033 3.12705 D20 -1.04841 0.00001 0.00000 -0.01048 -0.01048 -1.05888 D21 1.03961 0.00000 0.00000 -0.01088 -0.01088 1.02873 D22 1.00591 0.00000 0.00000 -0.01167 -0.01167 0.99424 D23 3.10331 -0.00000 0.00000 -0.01182 -0.01182 3.09149 D24 -1.09186 -0.00001 0.00000 -0.01223 -0.01223 -1.10409 D25 -1.01442 0.00001 0.00000 -0.01171 -0.01171 -1.02613 D26 1.08298 0.00001 0.00000 -0.01187 -0.01187 1.07111 D27 -3.11219 0.00000 0.00000 -0.01227 -0.01227 -3.12446 D28 -3.12895 -0.00016 0.00000 -0.04085 -0.03942 3.11482 D29 0.86657 -0.00003 0.00000 -0.03598 -0.03588 0.83069 D30 -1.14274 -0.00004 0.00000 -0.05615 -0.05768 -1.20042 D31 1.01809 -0.00013 0.00000 -0.03721 -0.03577 0.98232 D32 -1.26958 -0.00001 0.00000 -0.03233 -0.03223 -1.30181 D33 3.00429 -0.00001 0.00000 -0.05251 -0.05403 2.95027 D34 -1.01600 -0.00006 0.00000 -0.03339 -0.03197 -1.04796 D35 2.97952 0.00007 0.00000 -0.02852 -0.02843 2.95109 D36 0.97021 0.00006 0.00000 -0.04869 -0.05022 0.91998 D37 0.94079 -0.00006 0.00000 0.01961 0.01995 0.96074 D38 -2.91070 0.00002 0.00000 0.02208 0.02184 -2.88886 D39 -1.11450 -0.00016 0.00000 0.01644 0.01656 -1.09795 D40 -3.06229 0.00001 0.00000 0.03504 0.03574 -3.02656 D41 -0.63061 0.00009 0.00000 0.03752 0.03763 -0.59298 D42 1.16559 -0.00008 0.00000 0.03187 0.03235 1.19794 D43 -1.06366 -0.00009 0.00000 0.03583 0.03532 -1.02834 D44 1.36803 -0.00001 0.00000 0.03830 0.03721 1.40524 D45 -3.11896 -0.00019 0.00000 0.03265 0.03193 -3.08703 D46 -0.27200 -0.00092 0.00000 0.01921 0.02037 -0.25164 D47 1.89315 0.00033 0.00000 0.04512 0.04873 1.94188 D48 -2.32950 -0.00050 0.00000 0.00717 0.00776 -2.32174 D49 3.09469 0.00002 0.00000 0.04422 0.04318 3.13787 D50 -1.04868 0.00013 0.00000 0.04897 0.04798 -1.00070 D51 1.00415 0.00017 0.00000 0.06217 0.05944 1.06358 D52 0.65843 -0.00008 0.00000 0.03944 0.03954 0.69797 D53 2.79825 0.00003 0.00000 0.04419 0.04433 2.84258 D54 -1.43211 0.00007 0.00000 0.05739 0.05579 -1.37632 D55 -1.05658 0.00001 0.00000 0.03971 0.03999 -1.01659 D56 1.08324 0.00012 0.00000 0.04446 0.04479 1.12803 D57 3.13606 0.00016 0.00000 0.05766 0.05625 -3.09088 D58 1.79503 0.00067 0.00000 0.02152 0.02254 1.81758 D59 -0.42538 -0.00007 0.00000 -0.01004 -0.00969 -0.43507 D60 -2.43608 0.00032 0.00000 0.00805 0.00829 -2.42779 D61 -0.72987 -0.00026 0.00000 -0.02580 -0.02602 -0.75589 D62 1.44547 -0.00018 0.00000 -0.02481 -0.02455 1.42092 D63 -2.77901 0.00017 0.00000 -0.00920 -0.00769 -2.78670 D64 0.36894 0.00000 0.00000 -0.07954 -0.07798 0.29096 D65 -1.75700 0.00032 0.00000 -0.05771 -0.05731 -1.81431 D66 2.47226 0.00015 0.00000 -0.07178 -0.07193 2.40033 D67 0.61674 -0.00018 0.00000 0.01537 0.01556 0.63230 D68 -2.60680 -0.00005 0.00000 0.20219 0.21672 -2.39008 D69 -2.89436 -0.00107 0.00000 -0.29150 -0.28493 3.10389 D70 2.27829 -0.00034 0.00000 0.25868 0.25088 2.52918 D71 -1.89653 -0.00026 0.00000 0.25962 0.25556 -1.64097 D72 0.18783 0.00040 0.00000 0.31988 0.31044 0.49827 D73 0.78208 -0.00027 0.00000 -0.24773 -0.25404 0.52804 D74 -1.40148 0.00034 0.00000 -0.19282 -0.19772 -1.59920 D75 2.96654 0.00047 0.00000 -0.19346 -0.20040 2.76614 Item Value Threshold Converged? Maximum Force 0.001371 0.000015 NO RMS Force 0.000288 0.000010 NO Maximum Displacement 0.596664 0.000060 NO RMS Displacement 0.115682 0.000040 NO Predicted change in Energy=-5.508975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030461 0.160457 0.136197 2 6 0 0.096463 -0.243151 1.610097 3 6 0 1.546455 -0.278229 2.104777 4 1 0 1.604216 -0.555247 3.164036 5 1 0 2.139514 -1.006125 1.536850 6 1 0 2.027760 0.701065 1.989186 7 1 0 -0.484900 0.455214 2.229195 8 1 0 -0.362496 -1.232022 1.755268 9 6 0 -1.467445 0.099390 -0.396923 10 1 0 -1.859126 -0.925316 -0.300347 11 1 0 -2.108015 0.737181 0.229088 12 6 0 -1.566706 0.539446 -1.858235 13 6 0 -2.844814 0.516465 -2.546783 14 6 0 -4.028836 1.243827 -1.984753 15 1 0 -4.913748 1.135980 -2.616205 16 1 0 -4.279535 0.917056 -0.969467 17 1 0 -3.732742 2.301212 -1.950452 18 1 0 -2.765675 0.605902 -3.627307 19 1 0 -0.800882 0.054734 -2.476271 20 1 0 0.357799 1.178394 -0.007712 21 1 0 0.606765 -0.500145 -0.472102 22 1 0 -1.325806 1.745096 -1.821895 23 8 0 -1.055530 3.174807 -1.661237 24 6 0 -0.764769 3.509350 -2.960800 25 1 0 -1.118348 4.532880 -3.232590 26 1 0 0.318568 3.496078 -3.247797 27 1 0 -1.289567 2.848951 -3.702185 28 35 0 -3.650106 -1.692630 -2.672407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533424 0.000000 3 C 2.560159 1.532454 0.000000 4 H 3.514571 2.187567 1.096406 0.000000 5 H 2.833996 2.182099 1.097312 1.771318 0.000000 6 H 2.821719 2.182925 1.097284 1.771436 1.769631 7 H 2.161952 1.099535 2.163290 2.501873 3.082597 8 H 2.161165 1.099811 2.162399 2.512092 2.521664 9 C 1.533906 2.567347 3.935059 4.748061 4.239315 10 H 2.171057 2.817707 4.219161 4.912600 4.401244 11 H 2.158117 2.779921 4.231361 4.905604 4.773978 12 C 2.545867 3.925291 5.105470 6.039561 5.258465 13 C 3.904575 5.148570 6.446068 7.318189 6.621017 14 C 4.653936 5.670286 7.079885 7.840789 7.450672 15 H 5.689802 6.698197 8.125384 8.874418 8.460791 16 H 4.455285 5.210526 6.694911 7.339758 7.154330 17 H 4.758553 5.814990 7.139210 7.924675 7.588356 18 H 4.673733 6.028526 7.227236 8.158833 7.302604 19 H 2.725750 4.194325 5.158183 6.161950 5.086894 20 H 1.098932 2.169422 2.827943 3.823487 3.214390 21 H 1.101126 2.159168 2.751830 3.770868 2.577057 22 H 2.832512 4.213614 5.269012 6.223835 5.555073 23 O 3.656206 4.869409 5.733816 6.653632 6.157618 24 C 4.620139 5.976293 6.734061 7.723125 7.003801 25 H 5.625860 6.909258 7.663904 8.614999 8.002611 26 H 4.764410 6.134354 6.663568 7.692706 6.817516 27 H 4.852476 6.300993 7.179351 8.191919 7.353074 28 Br 4.942066 5.871763 7.199045 7.935087 7.190885 6 7 8 9 10 6 H 0.000000 7 H 2.536042 0.000000 8 H 3.082996 1.756802 0.000000 9 C 4.274574 2.826393 2.761430 0.000000 10 H 4.795305 3.192639 2.561157 1.101255 0.000000 11 H 4.494873 2.591222 3.042010 1.099544 1.762426 12 C 5.267727 4.229004 4.200670 1.529358 2.158252 13 C 6.659660 5.327561 5.265620 2.587083 2.845486 14 C 7.264236 5.562261 5.793068 3.223610 3.500007 15 H 8.341660 6.599699 6.740260 4.228089 4.352339 16 H 6.970096 4.984374 5.233155 2.983996 3.114552 17 H 7.159930 5.605857 6.129818 3.520376 4.079678 18 H 7.384515 6.286752 6.174573 3.518144 3.772947 19 H 5.325341 4.733036 4.444530 2.184030 2.610560 20 H 2.646547 2.497375 3.071975 2.155748 3.070177 21 H 3.085461 3.066178 2.536984 2.160426 2.508164 22 H 5.182735 4.333849 4.752610 2.181503 3.119397 23 O 5.380675 4.780927 5.618981 3.350575 4.394178 24 C 6.339325 6.028442 6.699532 4.323777 5.286009 25 H 7.200537 6.845415 7.660557 5.274344 6.240088 26 H 6.177331 6.315841 6.917329 4.780671 5.742695 27 H 6.928909 6.446606 6.877325 4.303079 5.112924 28 Br 7.726472 6.217512 5.533972 3.626730 3.069698 11 12 13 14 15 11 H 0.000000 12 C 2.165417 0.000000 13 C 2.880460 1.451960 0.000000 14 C 2.974447 2.564029 1.498946 0.000000 15 H 4.015827 3.483254 2.160811 1.092443 0.000000 16 H 2.486843 2.879573 2.169522 1.095644 1.778173 17 H 3.136292 2.793571 2.080709 1.098596 1.787671 18 H 3.914273 2.138121 1.087103 2.168065 2.432596 19 H 3.081119 1.096996 2.096623 3.474941 4.254919 20 H 2.516144 2.745251 4.140261 4.812020 5.881771 21 H 3.064747 2.779584 4.153456 5.178643 6.144114 22 H 2.415425 1.230018 2.083838 2.753936 3.724953 23 O 3.259306 2.691697 3.324532 3.560041 4.467059 24 C 4.434481 3.267887 3.668155 4.091381 4.792250 25 H 5.231633 4.247045 4.425224 4.565732 5.130684 26 H 5.058513 3.771845 4.401875 5.056465 5.774608 27 H 4.536997 2.968295 3.032201 3.609652 4.153108 28 Br 4.086649 3.160000 2.354650 3.039586 3.098546 16 17 18 19 20 16 H 0.000000 17 H 1.782471 0.000000 18 H 3.074525 2.573157 0.000000 19 H 3.887812 3.730811 2.342879 0.000000 20 H 4.743220 4.665564 4.815112 2.949395 0.000000 21 H 5.111923 5.372564 4.748896 2.511185 1.759299 22 H 3.183833 2.473688 2.574975 1.887081 2.539082 23 O 3.996272 2.830950 3.659139 3.234807 2.952509 24 C 4.799894 3.359951 3.588575 3.488616 3.926098 25 H 5.309332 3.668688 4.276756 4.552646 4.881744 26 H 5.743230 4.418588 4.243784 3.700171 3.983886 27 H 4.487747 3.055764 2.686218 3.090198 4.376495 28 Br 3.179095 4.059412 2.641459 3.348109 5.604166 21 22 23 24 25 21 H 0.000000 22 H 3.255439 0.000000 23 O 4.205061 1.463876 0.000000 24 C 4.914344 2.173582 1.373072 0.000000 25 H 5.993967 3.131267 2.077849 1.116468 0.000000 26 H 4.874150 2.793403 2.123331 1.120786 1.771981 27 H 5.024536 2.180665 2.080006 1.123029 1.756545 28 Br 4.938047 4.236000 5.607694 5.955581 6.743929 26 27 28 26 H 0.000000 27 H 1.792022 0.000000 28 Br 6.557754 5.220972 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 -2.352413 -0.629384 0.252802 2 6 0 -3.243794 -1.631451 -0.490632 3 6 0 -4.602630 -1.848473 0.183817 4 1 0 -5.222416 -2.557581 -0.377553 5 1 0 -4.479984 -2.244331 1.199862 6 1 0 -5.160447 -0.906794 0.262014 7 1 0 -3.398345 -1.284200 -1.522382 8 1 0 -2.717958 -2.594162 -0.569792 9 6 0 -0.952148 -0.481909 -0.355786 10 1 0 -0.435404 -1.454346 -0.345534 11 1 0 -1.050479 -0.193408 -1.412240 12 6 0 -0.099129 0.548056 0.386146 13 6 0 1.270173 0.800717 -0.025395 14 6 0 1.584370 1.186509 -1.439355 15 1 0 2.654178 1.346019 -1.592647 16 1 0 1.231894 0.445409 -2.165281 17 1 0 1.047418 2.129443 -1.611023 18 1 0 1.855803 1.353049 0.705194 19 1 0 -0.140768 0.396451 1.471817 20 1 0 -2.835436 0.357487 0.273413 21 1 0 -2.256151 -0.946194 1.302966 22 1 0 -0.638786 1.622424 0.126440 23 8 0 -1.340234 2.844979 -0.268861 24 6 0 -0.843332 3.717605 0.667589 25 1 0 -0.705170 4.749903 0.265382 26 1 0 -1.455762 3.852824 1.596463 27 1 0 0.186762 3.434996 1.014333 28 35 0 2.562182 -1.149624 0.241553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7743322 0.4038622 0.2856729 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 784.5497061668 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999944 -0.006383 0.004447 -0.007150 Ang= -1.21 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2143 1986. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1747 535. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69681798 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028078 -0.000188237 -0.000696009 2 6 -0.000096243 0.000063239 0.000112473 3 6 0.000018177 0.000197952 -0.000002248 4 1 -0.000031151 0.000005365 -0.000002315 5 1 0.000007684 0.000046617 0.000008899 6 1 -0.000016198 0.000034334 0.000053874 7 1 -0.000100269 -0.000065508 -0.000028526 8 1 0.000133130 0.000002925 -0.000020724 9 6 -0.003095462 -0.001279333 -0.000844529 10 1 0.000092787 -0.000181329 0.000546616 11 1 -0.000182923 -0.000074397 0.000192838 12 6 -0.003514648 0.001878093 -0.004095385 13 6 0.003987456 -0.005814262 0.000877469 14 6 -0.001163961 0.000814439 0.002832160 15 1 0.000177151 0.000329787 0.000017778 16 1 0.000776576 0.001273513 -0.000944810 17 1 -0.001386764 0.001684756 0.002038408 18 1 0.000743951 -0.000333285 -0.000255399 19 1 0.001503035 0.000431186 0.001480751 20 1 -0.000163564 0.000160480 0.000075467 21 1 -0.000079901 0.000059891 -0.000064737 22 1 0.001650796 0.000821153 0.001561800 23 8 0.004559681 -0.001159631 -0.001537550 24 6 -0.008296980 0.003293423 -0.000081397 25 1 0.001162431 0.000629297 -0.000200630 26 1 -0.000776287 -0.001609883 0.001093681 27 1 0.004312211 -0.000349622 -0.001669921 28 35 -0.000248791 -0.000670962 -0.000448033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296980 RMS 0.001766705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635503 RMS 0.001088305 Search for a saddle point. Step number 58 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04906 -0.00041 0.00195 0.00233 0.00276 Eigenvalues --- 0.00336 0.00421 0.00462 0.00740 0.00960 Eigenvalues --- 0.01374 0.01782 0.02282 0.02724 0.02785 Eigenvalues --- 0.03235 0.03535 0.03624 0.03877 0.03965 Eigenvalues --- 0.03995 0.04018 0.04080 0.04373 0.04712 Eigenvalues --- 0.04720 0.04932 0.05822 0.06146 0.06525 Eigenvalues --- 0.06793 0.06944 0.07073 0.07300 0.07479 Eigenvalues --- 0.07562 0.08175 0.08577 0.09915 0.10900 Eigenvalues --- 0.11219 0.11688 0.12485 0.12754 0.13368 Eigenvalues --- 0.13478 0.13638 0.13782 0.15105 0.16120 Eigenvalues --- 0.16584 0.18287 0.19943 0.22506 0.22863 Eigenvalues --- 0.26753 0.27317 0.27429 0.27774 0.28400 Eigenvalues --- 0.29394 0.30930 0.31060 0.32098 0.32232 Eigenvalues --- 0.32405 0.32848 0.33230 0.33301 0.33326 Eigenvalues --- 0.33459 0.33515 0.33600 0.33700 0.34475 Eigenvalues --- 0.35179 0.37623 0.40322 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71608 0.45956 0.39741 -0.11876 -0.10358 A35 D61 D63 R26 D52 1 -0.08935 -0.08400 -0.07404 0.06434 -0.05908 RFO step: Lambda0=3.109297333D-06 Lambda=-2.48304143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08408527 RMS(Int)= 0.01757702 Iteration 2 RMS(Cart)= 0.01506499 RMS(Int)= 0.00122145 Iteration 3 RMS(Cart)= 0.00054183 RMS(Int)= 0.00115792 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00115792 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89775 0.00002 0.00000 0.00028 0.00028 2.89804 R2 2.89866 -0.00048 0.00000 -0.00002 -0.00002 2.89864 R3 2.07668 0.00008 0.00000 -0.00016 -0.00016 2.07652 R4 2.08083 -0.00004 0.00000 -0.00010 -0.00010 2.08073 R5 2.89592 -0.00001 0.00000 0.00004 0.00004 2.89596 R6 2.07782 -0.00002 0.00000 0.00005 0.00005 2.07787 R7 2.07834 -0.00005 0.00000 -0.00015 -0.00015 2.07819 R8 2.07191 -0.00001 0.00000 0.00005 0.00005 2.07196 R9 2.07362 -0.00002 0.00000 -0.00002 -0.00002 2.07360 R10 2.07357 0.00001 0.00000 0.00000 0.00000 2.07357 R11 2.08107 0.00019 0.00000 0.00069 0.00069 2.08176 R12 2.07784 0.00017 0.00000 -0.00146 -0.00146 2.07637 R13 2.89007 -0.00054 0.00000 0.00100 0.00100 2.89107 R14 2.74381 -0.00429 0.00000 -0.01970 -0.02056 2.72325 R15 2.07302 0.00002 0.00000 0.00122 0.00122 2.07424 R16 2.32440 0.00190 0.00000 0.00902 0.00983 2.33422 R17 2.83260 0.00324 0.00000 0.02272 0.02025 2.85285 R18 2.05433 0.00028 0.00000 0.00042 0.00042 2.05475 R19 4.44964 -0.00030 0.00000 -0.03993 -0.03982 4.40982 R20 2.06442 -0.00019 0.00000 0.00001 0.00001 2.06443 R21 2.07047 -0.00200 0.00000 -0.01008 -0.00986 2.06061 R22 2.07605 0.00159 0.00000 0.00103 0.00037 2.07641 R23 6.00762 0.00131 0.00000 0.07515 0.07510 6.08272 R24 5.77456 0.00113 0.00000 0.10112 0.10268 5.87723 R25 2.76632 0.00062 0.00000 0.00610 0.00698 2.77331 R26 2.59473 -0.00084 0.00000 0.00254 0.00156 2.59629 R27 2.10982 0.00026 0.00000 -0.00184 -0.00184 2.10798 R28 2.11798 -0.00102 0.00000 0.00215 0.00215 2.12013 R29 2.12222 -0.00121 0.00000 -0.00105 -0.00143 2.12079 A1 1.98354 -0.00001 0.00000 0.00064 0.00063 1.98418 A2 1.91818 0.00002 0.00000 -0.00162 -0.00162 1.91656 A3 1.90200 0.00006 0.00000 0.00200 0.00199 1.90399 A4 1.89900 -0.00026 0.00000 -0.00354 -0.00354 1.89546 A5 1.90313 0.00014 0.00000 0.00319 0.00319 1.90632 A6 1.85346 0.00005 0.00000 -0.00072 -0.00072 1.85274 A7 1.97644 0.00001 0.00000 0.00068 0.00068 1.97713 A8 1.90737 0.00002 0.00000 -0.00001 -0.00001 1.90736 A9 1.90603 -0.00003 0.00000 -0.00024 -0.00024 1.90578 A10 1.91035 -0.00006 0.00000 -0.00112 -0.00111 1.90924 A11 1.90886 0.00006 0.00000 0.00079 0.00079 1.90965 A12 1.85054 0.00000 0.00000 -0.00015 -0.00015 1.85039 A13 1.94711 -0.00005 0.00000 -0.00034 -0.00034 1.94677 A14 1.93853 0.00004 0.00000 0.00049 0.00049 1.93902 A15 1.93970 0.00000 0.00000 -0.00012 -0.00012 1.93958 A16 1.87964 0.00001 0.00000 -0.00006 -0.00006 1.87958 A17 1.87985 0.00001 0.00000 -0.00016 -0.00016 1.87969 A18 1.87594 -0.00000 0.00000 0.00020 0.00020 1.87614 A19 1.91746 0.00039 0.00000 -0.00011 -0.00011 1.91735 A20 1.90159 0.00018 0.00000 -0.00469 -0.00468 1.89692 A21 1.96215 -0.00141 0.00000 -0.00508 -0.00507 1.95708 A22 1.85730 -0.00033 0.00000 -0.00009 -0.00011 1.85718 A23 1.90546 0.00076 0.00000 0.00364 0.00363 1.90908 A24 1.91696 0.00047 0.00000 0.00662 0.00660 1.92356 A25 2.10099 -0.00452 0.00000 -0.03617 -0.03536 2.06563 A26 1.94537 0.00063 0.00000 -0.02065 -0.02001 1.92536 A27 1.81429 0.00132 0.00000 0.04278 0.04148 1.85577 A28 1.91809 0.00259 0.00000 0.04560 0.04423 1.96232 A29 1.77412 0.00126 0.00000 -0.01201 -0.01018 1.76393 A30 1.88917 -0.00115 0.00000 -0.01918 -0.01880 1.87036 A31 2.10579 -0.00289 0.00000 -0.06819 -0.06829 2.03750 A32 1.98883 0.00080 0.00000 0.01364 0.01291 2.00174 A33 1.91899 0.00151 0.00000 0.04259 0.04325 1.96224 A34 1.97171 0.00138 0.00000 0.01842 0.01760 1.98931 A35 1.77737 0.00030 0.00000 0.02064 0.02141 1.79878 A36 1.61987 -0.00037 0.00000 -0.00316 -0.00377 1.61610 A37 1.95542 0.00002 0.00000 0.00234 0.00209 1.95751 A38 1.96434 -0.00078 0.00000 -0.00653 -0.00625 1.95809 A39 1.83989 0.00183 0.00000 0.01373 0.01272 1.85261 A40 1.89741 0.00023 0.00000 0.00495 0.00501 1.90242 A41 1.90857 -0.00076 0.00000 0.01113 0.01108 1.91965 A42 1.89631 -0.00056 0.00000 -0.02606 -0.02528 1.87103 A43 1.26940 0.00066 0.00000 -0.02219 -0.02229 1.24710 A44 1.94993 0.00004 0.00000 0.07564 0.07687 2.02680 A45 3.06051 0.00081 0.00000 -0.00743 -0.00948 3.05102 A46 1.74486 0.00257 0.00000 0.09923 0.09604 1.84090 A47 1.96785 0.00095 0.00000 0.00827 0.00895 1.97681 A48 2.03103 -0.00222 0.00000 -0.03022 -0.03091 2.00012 A49 1.96339 0.00139 0.00000 0.04778 0.04471 2.00810 A50 1.82826 0.00029 0.00000 -0.00284 -0.00268 1.82558 A51 1.80328 0.00134 0.00000 0.03134 0.02873 1.83201 A52 1.85009 -0.00152 0.00000 -0.05309 -0.04988 1.80021 A53 1.67156 -0.00227 0.00000 -0.03590 -0.03879 1.63277 A54 0.75099 -0.00013 0.00000 -0.01039 -0.01109 0.73990 D1 3.06780 0.00037 0.00000 0.01877 0.01877 3.08656 D2 -1.08092 0.00030 0.00000 0.01779 0.01779 -1.06312 D3 0.93622 0.00030 0.00000 0.01747 0.01747 0.95369 D4 -1.08269 0.00004 0.00000 0.01341 0.01341 -1.06927 D5 1.05178 -0.00003 0.00000 0.01244 0.01244 1.06423 D6 3.06892 -0.00003 0.00000 0.01212 0.01212 3.08103 D7 0.94168 0.00015 0.00000 0.01278 0.01278 0.95446 D8 3.07616 0.00008 0.00000 0.01181 0.01181 3.08796 D9 -1.18990 0.00008 0.00000 0.01148 0.01148 -1.17841 D10 -1.04010 0.00004 0.00000 0.04795 0.04795 -0.99215 D11 0.98825 -0.00003 0.00000 0.04510 0.04509 1.03334 D12 3.11740 -0.00024 0.00000 0.04684 0.04684 -3.11894 D13 3.09981 0.00022 0.00000 0.05222 0.05222 -3.13115 D14 -1.15502 0.00014 0.00000 0.04936 0.04936 -1.10566 D15 0.97413 -0.00007 0.00000 0.05111 0.05111 1.02523 D16 1.08539 0.00022 0.00000 0.05328 0.05328 1.13867 D17 3.11374 0.00015 0.00000 0.05042 0.05042 -3.11903 D18 -1.04030 -0.00006 0.00000 0.05216 0.05217 -0.98813 D19 3.12705 -0.00000 0.00000 0.00087 0.00087 3.12793 D20 -1.05888 0.00000 0.00000 0.00090 0.00090 -1.05799 D21 1.02873 0.00003 0.00000 0.00139 0.00139 1.03012 D22 0.99424 0.00002 0.00000 0.00123 0.00123 0.99547 D23 3.09149 0.00002 0.00000 0.00126 0.00126 3.09274 D24 -1.10409 0.00005 0.00000 0.00175 0.00175 -1.10234 D25 -1.02613 0.00001 0.00000 0.00160 0.00160 -1.02454 D26 1.07111 0.00002 0.00000 0.00162 0.00162 1.07274 D27 -3.12446 0.00004 0.00000 0.00212 0.00212 -3.12234 D28 3.11482 0.00035 0.00000 -0.00374 -0.00399 3.11083 D29 0.83069 0.00028 0.00000 -0.01418 -0.01433 0.81636 D30 -1.20042 0.00059 0.00000 -0.00597 -0.00556 -1.20598 D31 0.98232 0.00026 0.00000 -0.00276 -0.00301 0.97932 D32 -1.30181 0.00020 0.00000 -0.01320 -0.01334 -1.31515 D33 2.95027 0.00051 0.00000 -0.00499 -0.00458 2.94569 D34 -1.04796 -0.00004 0.00000 -0.00849 -0.00876 -1.05672 D35 2.95109 -0.00011 0.00000 -0.01893 -0.01909 2.93200 D36 0.91998 0.00020 0.00000 -0.01071 -0.01033 0.90966 D37 0.96074 0.00062 0.00000 0.00643 0.00657 0.96731 D38 -2.88886 0.00026 0.00000 -0.03467 -0.03422 -2.92308 D39 -1.09795 0.00100 0.00000 -0.00916 -0.00818 -1.10612 D40 -3.02656 -0.00009 0.00000 -0.01116 -0.01150 -3.03806 D41 -0.59298 -0.00045 0.00000 -0.05226 -0.05229 -0.64527 D42 1.19794 0.00029 0.00000 -0.02675 -0.02625 1.17169 D43 -1.02834 0.00024 0.00000 -0.02095 -0.02078 -1.04912 D44 1.40524 -0.00012 0.00000 -0.06205 -0.06157 1.34366 D45 -3.08703 0.00062 0.00000 -0.03654 -0.03553 -3.12256 D46 -0.25164 0.00309 0.00000 0.29181 0.29319 0.04156 D47 1.94188 -0.00082 0.00000 0.26443 0.26668 2.20856 D48 -2.32174 0.00223 0.00000 0.30258 0.30421 -2.01753 D49 3.13787 -0.00021 0.00000 -0.00036 -0.00012 3.13774 D50 -1.00070 -0.00047 0.00000 0.00302 0.00335 -0.99735 D51 1.06358 -0.00043 0.00000 -0.02346 -0.02269 1.04089 D52 0.69797 0.00034 0.00000 0.04170 0.04179 0.73976 D53 2.84258 0.00007 0.00000 0.04508 0.04527 2.88785 D54 -1.37632 0.00012 0.00000 0.01859 0.01922 -1.35710 D55 -1.01659 0.00025 0.00000 0.03074 0.03085 -0.98574 D56 1.12803 -0.00002 0.00000 0.03412 0.03433 1.16236 D57 -3.09088 0.00002 0.00000 0.00763 0.00828 -3.08259 D58 1.81758 -0.00210 0.00000 -0.05080 -0.05009 1.76749 D59 -0.43507 0.00034 0.00000 -0.00588 -0.00607 -0.44114 D60 -2.42779 -0.00103 0.00000 -0.02715 -0.02659 -2.45438 D61 -0.75589 0.00053 0.00000 0.00257 0.00317 -0.75272 D62 1.42092 0.00018 0.00000 0.00468 0.00517 1.42610 D63 -2.78670 -0.00092 0.00000 0.00593 0.00682 -2.77987 D64 0.29096 0.00085 0.00000 0.08438 0.08407 0.37503 D65 -1.81431 0.00017 0.00000 0.06788 0.06805 -1.74626 D66 2.40033 0.00066 0.00000 0.07072 0.07052 2.47086 D67 0.63230 0.00082 0.00000 0.02059 0.02046 0.65276 D68 -2.39008 -0.00001 0.00000 0.12687 0.12423 -2.26584 D69 3.10389 0.00464 0.00000 -0.23704 -0.23233 2.87156 D70 2.52918 0.00093 0.00000 0.21763 0.22112 2.75030 D71 -1.64097 0.00036 0.00000 0.19680 0.20079 -1.44018 D72 0.49827 -0.00235 0.00000 0.13998 0.14456 0.64283 D73 0.52804 0.00159 0.00000 -0.15739 -0.15265 0.37539 D74 -1.59920 -0.00116 0.00000 -0.21290 -0.21035 -1.80955 D75 2.76614 -0.00145 0.00000 -0.20314 -0.19995 2.56618 Item Value Threshold Converged? Maximum Force 0.004636 0.000015 NO RMS Force 0.001088 0.000010 NO Maximum Displacement 0.473716 0.000060 NO RMS Displacement 0.092397 0.000040 NO Predicted change in Energy=-1.513428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050809 0.166469 0.151418 2 6 0 0.066793 -0.284144 1.612572 3 6 0 1.507642 -0.277156 2.134481 4 1 0 1.557159 -0.590322 3.184074 5 1 0 2.141672 -0.958292 1.552991 6 1 0 1.948939 0.725018 2.064209 7 1 0 -0.553593 0.367539 2.244605 8 1 0 -0.353881 -1.295150 1.714104 9 6 0 -1.478596 0.090083 -0.403942 10 1 0 -1.865093 -0.936515 -0.302550 11 1 0 -2.129405 0.728726 0.209146 12 6 0 -1.549856 0.516811 -1.871382 13 6 0 -2.825243 0.458852 -2.539768 14 6 0 -3.963157 1.215951 -1.898643 15 1 0 -4.891210 1.124530 -2.467683 16 1 0 -4.143443 0.896589 -0.871735 17 1 0 -3.647617 2.267793 -1.861185 18 1 0 -2.776827 0.565865 -3.620729 19 1 0 -0.752094 0.031693 -2.448490 20 1 0 0.309915 1.199462 0.050086 21 1 0 0.613875 -0.452568 -0.470958 22 1 0 -1.326893 1.731581 -1.890996 23 8 0 -1.044229 3.167606 -1.782821 24 6 0 -0.789433 3.588731 -3.065526 25 1 0 -0.946697 4.683703 -3.209157 26 1 0 0.259903 3.405194 -3.417558 27 1 0 -1.414136 3.099631 -3.859264 28 35 0 -3.655655 -1.717058 -2.686075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533575 0.000000 3 C 2.560881 1.532476 0.000000 4 H 3.515009 2.187363 1.096435 0.000000 5 H 2.834866 2.182464 1.097302 1.771296 0.000000 6 H 2.823073 2.182856 1.097285 1.771357 1.769752 7 H 2.162094 1.099562 2.162509 2.501074 3.082307 8 H 2.161057 1.099730 2.162936 2.511905 2.523334 9 C 1.533896 2.567995 3.936505 4.748960 4.246766 10 H 2.171240 2.797402 4.212981 4.897775 4.415617 11 H 2.154072 2.796211 4.236369 4.917401 4.784773 12 C 2.541968 3.923393 5.101530 6.036300 5.246869 13 C 3.876268 5.114473 6.415933 7.284818 6.590084 14 C 4.539893 5.551523 6.958814 7.718194 7.342346 15 H 5.586327 6.573783 8.005619 8.744400 8.364532 16 H 4.281305 5.029115 6.507670 7.152437 6.987314 17 H 4.626355 5.690010 7.001343 7.791864 7.455206 18 H 4.671166 6.016322 7.224251 8.150187 7.299457 19 H 2.696199 4.154823 5.119123 6.119259 5.036448 20 H 1.098847 2.168308 2.821286 3.818484 3.204678 21 H 1.101074 2.160731 2.760054 3.777303 2.585786 22 H 2.872181 4.275569 5.317337 6.282143 5.579194 23 O 3.706075 4.967659 5.807210 6.749762 6.188751 24 C 4.754595 6.133260 6.874715 7.875815 7.113191 25 H 5.701008 6.996838 7.693398 8.657830 8.003011 26 H 4.829439 6.241051 6.778030 7.824868 6.876585 27 H 5.152443 6.601823 7.474253 8.488401 7.642186 28 Br 4.959229 5.864147 7.209071 7.931053 7.221800 6 7 8 9 10 6 H 0.000000 7 H 2.534364 0.000000 8 H 3.083282 1.756658 0.000000 9 C 4.271172 2.819116 2.769472 0.000000 10 H 4.786343 3.147790 2.545442 1.101619 0.000000 11 H 4.480420 2.599372 3.084390 1.098769 1.762022 12 C 5.270085 4.237472 4.191571 1.529887 2.161657 13 C 6.637790 5.297070 5.222986 2.551705 2.806079 14 C 7.134290 5.432442 5.690733 3.110426 3.403306 15 H 8.214943 6.449311 6.627937 4.120077 4.253598 16 H 6.765081 4.783147 5.084394 2.823241 2.979114 17 H 7.007875 5.481009 6.027102 3.401563 3.984260 18 H 7.394371 6.275688 6.147723 3.501356 3.754827 19 H 5.304784 4.709282 4.387058 2.170574 2.604084 20 H 2.639733 2.500732 3.071265 2.153053 3.068780 21 H 3.097770 3.067546 2.533967 2.162729 2.531372 22 H 5.233344 4.422872 4.806724 2.220103 3.151437 23 O 5.452058 4.929631 5.711502 3.400166 4.439463 24 C 6.481799 6.215238 6.847398 4.449664 5.410077 25 H 7.201686 6.966156 7.767665 5.408650 6.393643 26 H 6.331348 6.476822 6.985981 4.805645 5.750593 27 H 7.213639 6.742557 7.176397 4.582661 5.398523 28 Br 7.742119 6.187078 5.517363 3.635034 3.081648 11 12 13 14 15 11 H 0.000000 12 C 2.170111 0.000000 13 C 2.848429 1.441079 0.000000 14 C 2.835984 2.512680 1.509665 0.000000 15 H 3.866476 3.448122 2.171761 1.092450 0.000000 16 H 2.291905 2.805391 2.170622 1.090429 1.777122 17 H 2.993320 2.732516 2.099772 1.098791 1.794829 18 H 3.887625 2.137307 1.087324 2.189879 2.472294 19 H 3.073413 1.097642 2.118665 3.466370 4.280997 20 H 2.489413 2.759855 4.133407 4.696484 5.778968 21 H 3.063263 2.753655 4.115603 5.076560 6.064661 22 H 2.461776 1.235219 2.070216 2.686228 3.661343 23 O 3.330717 2.700041 3.329012 3.513191 4.409360 24 C 4.549574 3.382443 3.770555 4.130887 4.822269 25 H 5.359612 4.417742 4.671872 4.779308 5.364390 26 H 5.101496 3.742813 4.355407 4.993408 5.712938 27 H 4.762852 3.262063 3.272003 3.726902 4.234096 28 Br 4.085780 3.176205 2.333576 3.052400 3.106270 16 17 18 19 20 16 H 0.000000 17 H 1.762117 0.000000 18 H 3.087716 2.598236 0.000000 19 H 3.838678 3.705283 2.399798 0.000000 20 H 4.557838 4.522870 4.837800 2.955407 0.000000 21 H 4.961141 5.243416 4.738684 2.451737 1.758716 22 H 3.109512 2.382052 2.540311 1.879046 2.594241 23 O 3.948762 2.755618 3.626136 3.219070 3.011120 24 C 4.828015 3.371132 3.660014 3.610353 4.077279 25 H 5.479504 3.866345 4.524971 4.717805 4.933728 26 H 5.671312 4.357143 4.162307 3.652909 4.110026 27 H 4.607369 3.110099 2.886832 3.441050 4.676110 28 Br 3.218838 4.069342 2.618713 3.397828 5.631910 21 22 23 24 25 21 H 0.000000 22 H 3.248630 0.000000 23 O 4.192369 1.467572 0.000000 24 C 5.003314 2.262165 1.373900 0.000000 25 H 6.026144 3.255322 2.083866 1.115494 0.000000 26 H 4.867246 2.765736 2.104656 1.121926 1.770282 27 H 5.311456 2.398594 2.110230 1.122271 1.774944 28 Br 4.973385 4.236554 5.612072 6.042401 6.970066 26 27 28 26 H 0.000000 27 H 1.758089 0.000000 28 Br 6.488769 5.440705 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 -2.354985 -0.634889 0.246803 2 6 0 -3.218014 -1.691429 -0.453737 3 6 0 -4.592791 -1.879012 0.196867 4 1 0 -5.190351 -2.629562 -0.333949 5 1 0 -4.494945 -2.207085 1.239396 6 1 0 -5.161067 -0.940345 0.198399 7 1 0 -3.348657 -1.412004 -1.509147 8 1 0 -2.681613 -2.651460 -0.458124 9 6 0 -0.948777 -0.493813 -0.349444 10 1 0 -0.432628 -1.466723 -0.324932 11 1 0 -1.041723 -0.218367 -1.409059 12 6 0 -0.108625 0.545561 0.395137 13 6 0 1.251609 0.758309 -0.030553 14 6 0 1.461260 1.112958 -1.482916 15 1 0 2.516741 1.261032 -1.722669 16 1 0 1.046800 0.360531 -2.154565 17 1 0 0.903102 2.043872 -1.653794 18 1 0 1.857250 1.341783 0.658673 19 1 0 -0.189523 0.395134 1.479408 20 1 0 -2.854276 0.342967 0.202379 21 1 0 -2.272051 -0.888260 1.315114 22 1 0 -0.611240 1.644938 0.141141 23 8 0 -1.300944 2.885965 -0.230245 24 6 0 -0.811228 3.846485 0.621329 25 1 0 -0.925339 4.883918 0.227579 26 1 0 -1.302607 3.871083 1.629625 27 1 0 0.278640 3.749431 0.870850 28 35 0 2.578296 -1.141532 0.245278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7520329 0.4056262 0.2835876 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 783.2024224018 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 0.006504 -0.003114 -0.001276 Ang= 0.84 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= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 158. Iteration 1 A*A^-1 deviation from orthogonality is 6.14D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 178. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1664 706. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69673851 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236865 -0.000039445 0.000362195 2 6 0.000075421 0.000238962 0.000067504 3 6 -0.000002903 0.000115999 0.000057337 4 1 -0.000003610 -0.000006006 -0.000010975 5 1 0.000005077 0.000048471 -0.000014663 6 1 -0.000016390 0.000018030 0.000033468 7 1 -0.000134900 -0.000046953 -0.000047572 8 1 0.000140900 -0.000030173 -0.000022370 9 6 0.000855561 0.000760448 0.000418409 10 1 0.000093264 -0.000000270 -0.000139055 11 1 -0.000073735 -0.000196188 0.000297281 12 6 0.003688829 -0.003020689 0.000264655 13 6 -0.004129962 0.002050511 0.000366882 14 6 -0.001305779 -0.001153570 -0.003347565 15 1 -0.000217924 0.000971861 0.000218368 16 1 -0.000980501 -0.001663719 0.001128484 17 1 -0.000527888 0.000939929 -0.000650545 18 1 -0.000379758 0.000322683 0.000023129 19 1 -0.000593994 0.000068778 -0.001010330 20 1 0.000520773 0.000109767 -0.000009628 21 1 -0.000181192 -0.000151022 0.000107504 22 1 0.003139839 0.000448984 0.000635754 23 8 -0.001031583 0.001450443 -0.001550051 24 6 0.002783900 -0.003127645 0.000349688 25 1 -0.001157416 -0.000385383 -0.000147330 26 1 0.000439854 0.001357189 0.000411561 27 1 -0.001341127 0.000482104 0.001444970 28 35 0.000572109 0.000436903 0.000762895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129962 RMS 0.001157973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005792607 RMS 0.000834698 Search for a saddle point. Step number 59 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04899 -0.00082 0.00200 0.00231 0.00274 Eigenvalues --- 0.00340 0.00417 0.00474 0.00762 0.00961 Eigenvalues --- 0.01371 0.01790 0.02284 0.02689 0.02771 Eigenvalues --- 0.03236 0.03604 0.03648 0.03898 0.03966 Eigenvalues --- 0.03995 0.04018 0.04079 0.04373 0.04712 Eigenvalues --- 0.04720 0.04907 0.05807 0.06223 0.06600 Eigenvalues --- 0.06949 0.07006 0.07093 0.07305 0.07500 Eigenvalues --- 0.07642 0.08174 0.08595 0.09918 0.10810 Eigenvalues --- 0.11135 0.11676 0.12485 0.12781 0.13321 Eigenvalues --- 0.13477 0.13611 0.13802 0.15106 0.16121 Eigenvalues --- 0.16584 0.18320 0.19945 0.22519 0.22881 Eigenvalues --- 0.26734 0.27321 0.27425 0.27774 0.28402 Eigenvalues --- 0.29399 0.30936 0.31028 0.32102 0.32234 Eigenvalues --- 0.32408 0.32852 0.33230 0.33299 0.33326 Eigenvalues --- 0.33432 0.33478 0.33516 0.33700 0.34476 Eigenvalues --- 0.35176 0.38174 0.40246 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71504 0.46073 0.39701 -0.11940 -0.10402 A35 D61 D63 R26 D52 1 -0.09081 -0.08553 -0.07329 0.06572 -0.05994 RFO step: Lambda0=2.907326945D-09 Lambda=-1.48874081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05583322 RMS(Int)= 0.01258255 Iteration 2 RMS(Cart)= 0.02042578 RMS(Int)= 0.00143077 Iteration 3 RMS(Cart)= 0.00061366 RMS(Int)= 0.00134401 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00134401 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89804 -0.00004 0.00000 -0.00015 -0.00015 2.89789 R2 2.89864 0.00033 0.00000 0.00035 0.00035 2.89899 R3 2.07652 0.00027 0.00000 0.00043 0.00043 2.07695 R4 2.08073 -0.00008 0.00000 -0.00006 -0.00006 2.08067 R5 2.89596 -0.00000 0.00000 -0.00003 -0.00003 2.89593 R6 2.07787 0.00001 0.00000 0.00003 0.00003 2.07790 R7 2.07819 -0.00002 0.00000 0.00001 0.00001 2.07820 R8 2.07196 -0.00001 0.00000 -0.00002 -0.00002 2.07194 R9 2.07360 -0.00001 0.00000 0.00002 0.00002 2.07362 R10 2.07357 -0.00001 0.00000 -0.00003 -0.00003 2.07354 R11 2.08176 -0.00004 0.00000 -0.00033 -0.00033 2.08143 R12 2.07637 0.00009 0.00000 0.00082 0.00082 2.07720 R13 2.89107 0.00085 0.00000 0.00099 0.00099 2.89206 R14 2.72325 0.00579 0.00000 0.00866 0.00852 2.73177 R15 2.07424 0.00007 0.00000 -0.00050 -0.00050 2.07375 R16 2.33422 0.00103 0.00000 -0.00118 -0.00011 2.33411 R17 2.85285 0.00024 0.00000 -0.00243 -0.00408 2.84877 R18 2.05475 -0.00001 0.00000 -0.00008 -0.00008 2.05467 R19 4.40982 0.00014 0.00000 0.01866 0.01903 4.42885 R20 2.06443 -0.00001 0.00000 -0.00006 -0.00006 2.06437 R21 2.06061 0.00236 0.00000 0.00376 0.00401 2.06462 R22 2.07641 0.00060 0.00000 0.00245 0.00141 2.07782 R23 6.08272 -0.00089 0.00000 -0.06381 -0.06419 6.01854 R24 5.87723 0.00021 0.00000 -0.04874 -0.04770 5.82954 R25 2.77331 0.00002 0.00000 -0.00606 -0.00491 2.76840 R26 2.59629 -0.00191 0.00000 -0.00309 -0.00386 2.59243 R27 2.10798 -0.00019 0.00000 0.00222 0.00222 2.11019 R28 2.12013 0.00005 0.00000 -0.00222 -0.00222 2.11792 R29 2.12079 0.00016 0.00000 0.00165 0.00054 2.12132 A1 1.98418 0.00002 0.00000 0.00007 0.00007 1.98424 A2 1.91656 -0.00021 0.00000 -0.00032 -0.00032 1.91623 A3 1.90399 0.00003 0.00000 -0.00054 -0.00054 1.90345 A4 1.89546 0.00022 0.00000 0.00186 0.00186 1.89732 A5 1.90632 -0.00004 0.00000 -0.00067 -0.00067 1.90564 A6 1.85274 -0.00002 0.00000 -0.00043 -0.00043 1.85231 A7 1.97713 0.00004 0.00000 -0.00018 -0.00018 1.97695 A8 1.90736 -0.00002 0.00000 -0.00037 -0.00037 1.90699 A9 1.90578 -0.00003 0.00000 0.00037 0.00037 1.90615 A10 1.90924 -0.00001 0.00000 0.00025 0.00025 1.90949 A11 1.90965 0.00001 0.00000 -0.00011 -0.00011 1.90954 A12 1.85039 0.00001 0.00000 0.00005 0.00005 1.85044 A13 1.94677 -0.00001 0.00000 0.00004 0.00004 1.94681 A14 1.93902 0.00000 0.00000 0.00012 0.00012 1.93914 A15 1.93958 -0.00000 0.00000 -0.00019 -0.00019 1.93939 A16 1.87958 0.00001 0.00000 -0.00003 -0.00003 1.87955 A17 1.87969 0.00000 0.00000 0.00012 0.00012 1.87981 A18 1.87614 -0.00000 0.00000 -0.00006 -0.00006 1.87608 A19 1.91735 -0.00009 0.00000 0.00076 0.00075 1.91810 A20 1.89692 -0.00038 0.00000 0.00050 0.00050 1.89741 A21 1.95708 0.00066 0.00000 0.00191 0.00191 1.95899 A22 1.85718 0.00007 0.00000 -0.00075 -0.00075 1.85644 A23 1.90908 -0.00025 0.00000 0.00086 0.00085 1.90994 A24 1.92356 -0.00003 0.00000 -0.00342 -0.00342 1.92014 A25 2.06563 0.00147 0.00000 0.00113 0.00226 2.06789 A26 1.92536 0.00026 0.00000 0.00892 0.00909 1.93445 A27 1.85577 -0.00089 0.00000 -0.01918 -0.01973 1.83604 A28 1.96232 -0.00110 0.00000 -0.01322 -0.01443 1.94789 A29 1.76393 -0.00012 0.00000 0.02321 0.02377 1.78771 A30 1.87036 0.00025 0.00000 -0.00072 -0.00073 1.86963 A31 2.03750 0.00333 0.00000 0.02877 0.02893 2.06643 A32 2.00174 -0.00140 0.00000 -0.00300 -0.00356 1.99818 A33 1.96224 -0.00152 0.00000 -0.02395 -0.02351 1.93872 A34 1.98931 -0.00131 0.00000 -0.00442 -0.00461 1.98470 A35 1.79878 -0.00055 0.00000 -0.00905 -0.00902 1.78976 A36 1.61610 0.00078 0.00000 0.00107 0.00090 1.61700 A37 1.95751 0.00063 0.00000 -0.00049 -0.00052 1.95700 A38 1.95809 0.00002 0.00000 0.00063 0.00092 1.95901 A39 1.85261 -0.00104 0.00000 0.00655 0.00570 1.85830 A40 1.90242 -0.00019 0.00000 -0.00354 -0.00354 1.89888 A41 1.91965 0.00008 0.00000 -0.01118 -0.01064 1.90901 A42 1.87103 0.00047 0.00000 0.00833 0.00832 1.87935 A43 1.24710 -0.00006 0.00000 0.02692 0.02665 1.27375 A44 2.02680 -0.00103 0.00000 -0.08078 -0.07908 1.94772 A45 3.05102 0.00161 0.00000 0.01416 0.01696 3.06798 A46 1.84090 -0.00119 0.00000 -0.02468 -0.03044 1.81046 A47 1.97681 -0.00002 0.00000 0.00237 0.00469 1.98150 A48 2.00012 -0.00013 0.00000 0.00242 0.00318 2.00330 A49 2.00810 0.00007 0.00000 -0.00746 -0.01386 1.99424 A50 1.82558 -0.00011 0.00000 0.00213 0.00203 1.82762 A51 1.83201 -0.00122 0.00000 -0.01100 -0.01079 1.82122 A52 1.80021 0.00141 0.00000 0.01194 0.01553 1.81574 A53 1.63277 0.00290 0.00000 -0.00375 -0.01254 1.62023 A54 0.73990 0.00060 0.00000 0.01041 0.01010 0.75000 D1 3.08656 0.00006 0.00000 0.01800 0.01800 3.10456 D2 -1.06312 0.00007 0.00000 0.01792 0.01792 -1.04520 D3 0.95369 0.00005 0.00000 0.01799 0.01799 0.97167 D4 -1.06927 0.00020 0.00000 0.02022 0.02022 -1.04906 D5 1.06423 0.00021 0.00000 0.02015 0.02015 1.08437 D6 3.08103 0.00019 0.00000 0.02021 0.02021 3.10124 D7 0.95446 0.00008 0.00000 0.01921 0.01921 0.97368 D8 3.08796 0.00008 0.00000 0.01914 0.01914 3.10711 D9 -1.17841 0.00007 0.00000 0.01920 0.01920 -1.15921 D10 -0.99215 -0.00005 0.00000 -0.02756 -0.02756 -1.01971 D11 1.03334 -0.00024 0.00000 -0.02776 -0.02776 1.00559 D12 -3.11894 -0.00012 0.00000 -0.03048 -0.03048 3.13376 D13 -3.13115 0.00004 0.00000 -0.02856 -0.02856 3.12347 D14 -1.10566 -0.00015 0.00000 -0.02876 -0.02876 -1.13442 D15 1.02523 -0.00002 0.00000 -0.03148 -0.03148 0.99375 D16 1.13867 -0.00003 0.00000 -0.02870 -0.02870 1.10997 D17 -3.11903 -0.00021 0.00000 -0.02890 -0.02890 3.13526 D18 -0.98813 -0.00009 0.00000 -0.03162 -0.03162 -1.01975 D19 3.12793 0.00002 0.00000 0.00525 0.00525 3.13318 D20 -1.05799 0.00003 0.00000 0.00533 0.00533 -1.05266 D21 1.03012 0.00003 0.00000 0.00520 0.00520 1.03532 D22 0.99547 0.00003 0.00000 0.00567 0.00567 1.00114 D23 3.09274 0.00003 0.00000 0.00574 0.00574 3.09849 D24 -1.10234 0.00003 0.00000 0.00562 0.00562 -1.09671 D25 -1.02454 0.00001 0.00000 0.00552 0.00552 -1.01901 D26 1.07274 0.00002 0.00000 0.00560 0.00560 1.07834 D27 -3.12234 0.00002 0.00000 0.00548 0.00548 -3.11686 D28 3.11083 0.00019 0.00000 0.02335 0.02289 3.13371 D29 0.81636 0.00013 0.00000 0.03267 0.03276 0.84912 D30 -1.20598 0.00020 0.00000 0.03964 0.04002 -1.16596 D31 0.97932 0.00004 0.00000 0.02051 0.02004 0.99936 D32 -1.31515 -0.00002 0.00000 0.02983 0.02991 -1.28524 D33 2.94569 0.00005 0.00000 0.03679 0.03718 2.98287 D34 -1.05672 0.00012 0.00000 0.02289 0.02242 -1.03430 D35 2.93200 0.00006 0.00000 0.03221 0.03229 2.96429 D36 0.90966 0.00013 0.00000 0.03917 0.03956 0.94922 D37 0.96731 -0.00036 0.00000 -0.01175 -0.01166 0.95565 D38 -2.92308 -0.00020 0.00000 0.01227 0.01235 -2.91073 D39 -1.10612 -0.00088 0.00000 -0.00188 -0.00177 -1.10790 D40 -3.03806 0.00035 0.00000 -0.01114 -0.01095 -3.04900 D41 -0.64527 0.00050 0.00000 0.01288 0.01306 -0.63220 D42 1.17169 -0.00018 0.00000 -0.00127 -0.00106 1.17063 D43 -1.04912 0.00013 0.00000 -0.00472 -0.00494 -1.05407 D44 1.34366 0.00028 0.00000 0.01930 0.01907 1.36273 D45 -3.12256 -0.00040 0.00000 0.00515 0.00495 -3.11762 D46 0.04156 -0.00084 0.00000 -0.19547 -0.19394 -0.15238 D47 2.20856 0.00037 0.00000 -0.19124 -0.18864 2.01991 D48 -2.01753 -0.00081 0.00000 -0.19575 -0.19421 -2.21174 D49 3.13774 -0.00031 0.00000 -0.01894 -0.01918 3.11856 D50 -0.99735 -0.00006 0.00000 -0.02349 -0.02354 -1.02089 D51 1.04089 -0.00011 0.00000 -0.00919 -0.00953 1.03136 D52 0.73976 -0.00041 0.00000 -0.04325 -0.04331 0.69645 D53 2.88785 -0.00016 0.00000 -0.04780 -0.04767 2.84018 D54 -1.35710 -0.00020 0.00000 -0.03350 -0.03365 -1.39075 D55 -0.98574 -0.00063 0.00000 -0.03871 -0.03861 -1.02435 D56 1.16236 -0.00038 0.00000 -0.04326 -0.04297 1.11939 D57 -3.08259 -0.00042 0.00000 -0.02896 -0.02896 -3.11155 D58 1.76749 0.00262 0.00000 0.02361 0.02427 1.79176 D59 -0.44114 -0.00022 0.00000 0.00853 0.00863 -0.43251 D60 -2.45438 0.00102 0.00000 0.01427 0.01459 -2.43979 D61 -0.75272 -0.00015 0.00000 0.01024 0.01046 -0.74225 D62 1.42610 0.00055 0.00000 0.00745 0.00784 1.43393 D63 -2.77987 0.00080 0.00000 -0.00307 -0.00207 -2.78194 D64 0.37503 -0.00035 0.00000 -0.02248 -0.02268 0.35235 D65 -1.74626 -0.00053 0.00000 -0.01956 -0.01949 -1.76575 D66 2.47086 -0.00063 0.00000 -0.01402 -0.01420 2.45665 D67 0.65276 -0.00035 0.00000 -0.02116 -0.02121 0.63155 D68 -2.26584 0.00075 0.00000 -0.17444 -0.17262 -2.43846 D69 2.87156 -0.00095 0.00000 0.26997 0.27529 -3.13633 D70 2.75030 -0.00078 0.00000 -0.26130 -0.26007 2.49023 D71 -1.44018 -0.00104 0.00000 -0.25477 -0.25123 -1.69141 D72 0.64283 0.00083 0.00000 -0.24253 -0.23864 0.40419 D73 0.37539 0.00038 0.00000 0.21508 0.21709 0.59248 D74 -1.80955 0.00129 0.00000 0.22530 0.22798 -1.58157 D75 2.56618 0.00131 0.00000 0.22237 0.22389 2.79008 Item Value Threshold Converged? Maximum Force 0.005793 0.000015 NO RMS Force 0.000835 0.000010 NO Maximum Displacement 0.466285 0.000060 NO RMS Displacement 0.066508 0.000040 NO Predicted change in Energy=-1.194381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039785 0.140153 0.142681 2 6 0 0.068643 -0.284537 1.612201 3 6 0 1.506133 -0.267042 2.142997 4 1 0 1.549893 -0.566717 3.196763 5 1 0 2.145722 -0.953709 1.574220 6 1 0 1.945073 0.735391 2.062635 7 1 0 -0.556389 0.377905 2.228300 8 1 0 -0.351857 -1.293947 1.729190 9 6 0 -1.468100 0.076683 -0.413453 10 1 0 -1.861859 -0.947662 -0.319387 11 1 0 -2.115629 0.715321 0.203878 12 6 0 -1.539888 0.517307 -1.877303 13 6 0 -2.824386 0.499942 -2.540246 14 6 0 -3.966364 1.256385 -1.910764 15 1 0 -4.879688 1.193617 -2.506819 16 1 0 -4.182890 0.910356 -0.897333 17 1 0 -3.645792 2.306019 -1.843856 18 1 0 -2.774922 0.602936 -3.621509 19 1 0 -0.769890 0.013106 -2.474902 20 1 0 0.340215 1.164394 0.022290 21 1 0 0.614593 -0.502460 -0.466523 22 1 0 -1.262220 1.720808 -1.867180 23 8 0 -0.937936 3.144421 -1.747549 24 6 0 -0.799393 3.557291 -3.048447 25 1 0 -1.193444 4.585468 -3.234247 26 1 0 0.256736 3.585286 -3.422473 27 1 0 -1.335993 2.914414 -3.796044 28 35 0 -3.672550 -1.680506 -2.677894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533495 0.000000 3 C 2.560651 1.532458 0.000000 4 H 3.514848 2.187365 1.096423 0.000000 5 H 2.832363 2.182542 1.097312 1.771276 0.000000 6 H 2.824924 2.182690 1.097269 1.771412 1.769708 7 H 2.161762 1.099578 2.162690 2.503329 3.082599 8 H 2.161260 1.099734 2.162845 2.509838 2.525407 9 C 1.534079 2.568138 3.936959 4.749306 4.251148 10 H 2.171821 2.810268 4.227287 4.914111 4.432437 11 H 2.154922 2.784624 4.224024 4.902758 4.777301 12 C 2.544187 3.925170 5.104533 6.038874 5.259336 13 C 3.883497 5.121312 6.424518 7.292829 6.613918 14 C 4.569533 5.573778 6.978685 7.735608 7.374770 15 H 5.617321 6.605849 8.033245 8.773206 8.403706 16 H 4.340525 5.079474 6.557046 7.197789 7.045186 17 H 4.651945 5.696695 7.004140 7.788171 7.473333 18 H 4.675924 6.022058 7.232829 8.158489 7.323351 19 H 2.720466 4.182838 5.155944 6.155109 5.082412 20 H 1.099074 2.168172 2.811721 3.812788 3.186645 21 H 1.101041 2.160241 2.767645 3.781346 2.590871 22 H 2.834142 4.230685 5.262780 6.227702 5.532662 23 O 3.661321 4.904985 5.722578 6.663938 6.110464 24 C 4.736785 6.102030 6.847778 7.844057 7.098723 25 H 5.700473 6.985547 7.729769 8.684976 8.059396 26 H 4.966607 6.352862 6.883014 7.919954 7.009828 27 H 4.989011 6.438587 7.312424 8.327422 7.478265 28 Br 4.946456 5.860902 7.215097 7.938894 7.242997 6 7 8 9 10 6 H 0.000000 7 H 2.532302 0.000000 8 H 3.083064 1.756710 0.000000 9 C 4.267864 2.810839 2.777687 0.000000 10 H 4.795772 3.154694 2.568402 1.101443 0.000000 11 H 4.465947 2.577472 3.078088 1.099204 1.761737 12 C 5.264563 4.224060 4.207000 1.530411 2.162614 13 C 6.632472 5.281831 5.249716 2.557715 2.820324 14 C 7.141738 5.434291 5.728710 3.142445 3.437913 15 H 8.226010 6.463564 6.680793 4.155557 4.298514 16 H 6.807639 4.817115 5.141438 2.880839 3.028768 17 H 6.998951 5.463012 6.047844 3.429043 4.011591 18 H 7.389545 6.260414 6.172470 3.503761 3.760590 19 H 5.336849 4.722158 4.422390 2.177409 2.600330 20 H 2.631088 2.507777 3.071793 2.154760 3.070286 21 H 3.114336 3.067297 2.526189 2.162368 2.520451 22 H 5.167323 4.367442 4.780313 2.204282 3.142605 23 O 5.350950 4.858659 5.668361 3.387020 4.431526 24 C 6.451230 6.165355 6.823534 4.416446 5.373193 25 H 7.261566 6.924511 7.740252 5.325548 6.289572 26 H 6.407713 6.548260 7.121582 4.933514 5.887717 27 H 7.059579 6.582885 7.014772 4.417249 5.222960 28 Br 7.737368 6.165895 5.531620 3.615937 3.062387 11 12 13 14 15 11 H 0.000000 12 C 2.168410 0.000000 13 C 2.842348 1.445590 0.000000 14 C 2.861762 2.536758 1.507504 0.000000 15 H 3.900855 3.465249 2.169463 1.092420 0.000000 16 H 2.350377 2.846101 2.170976 1.092549 1.776573 17 H 3.010803 2.763230 2.102756 1.099534 1.788703 18 H 3.883411 2.138900 1.087283 2.184760 2.453871 19 H 3.078958 1.097379 2.112400 3.475837 4.276105 20 H 2.503160 2.749902 4.125868 4.721417 5.800399 21 H 3.063746 2.769840 4.139048 5.115129 6.101362 22 H 2.455319 1.235159 2.093775 2.744081 3.711218 23 O 3.330999 2.698316 3.343700 3.572492 4.463131 24 C 4.515184 3.340870 3.702195 4.076542 4.746485 25 H 5.258248 4.302471 4.453441 4.530286 5.061838 26 H 5.197619 3.876584 4.448707 5.054070 5.739456 27 H 4.630682 3.077217 3.101938 3.636233 4.144999 28 Br 4.058152 3.165371 2.343646 3.049613 3.122024 16 17 18 19 20 16 H 0.000000 17 H 1.769819 0.000000 18 H 3.081885 2.611313 0.000000 19 H 3.865534 3.731820 2.383854 0.000000 20 H 4.622631 4.546873 4.826653 2.965428 0.000000 21 H 5.019711 5.285403 4.760740 2.493229 1.758586 22 H 3.182413 2.454471 2.572075 1.878287 2.539191 23 O 4.030340 2.836314 3.653134 3.219070 2.947288 24 C 4.804332 3.334472 3.599906 3.590414 4.056363 25 H 5.282462 3.625339 4.302511 4.654299 4.965973 26 H 5.765576 4.399805 4.257344 3.835665 4.211185 27 H 4.530298 3.084858 2.728353 3.237820 4.522379 28 Br 3.184872 4.072925 2.628735 3.366744 5.611303 21 22 23 24 25 21 H 0.000000 22 H 3.229116 0.000000 23 O 4.165467 1.464973 0.000000 24 C 5.014705 2.232100 1.371856 0.000000 25 H 6.067644 3.174882 2.086186 1.116667 0.000000 26 H 5.057210 2.863991 2.104037 1.120754 1.771670 27 H 5.154176 2.269505 2.099448 1.122555 1.768716 28 Br 4.965637 4.246867 5.623484 5.985553 6.761503 26 27 28 26 H 0.000000 27 H 1.768166 0.000000 28 Br 6.612280 5.274755 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 -2.350434 -0.637229 0.262928 2 6 0 -3.225621 -1.669175 -0.458696 3 6 0 -4.612025 -1.834741 0.172889 4 1 0 -5.216106 -2.571708 -0.369429 5 1 0 -4.534047 -2.169444 1.214995 6 1 0 -5.162920 -0.885788 0.171629 7 1 0 -3.336929 -1.376701 -1.512803 8 1 0 -2.709056 -2.640011 -0.465973 9 6 0 -0.942134 -0.501077 -0.329988 10 1 0 -0.426688 -1.473978 -0.299079 11 1 0 -1.031110 -0.231304 -1.391852 12 6 0 -0.101719 0.544004 0.407351 13 6 0 1.255005 0.774685 -0.035162 14 6 0 1.487151 1.125074 -1.482885 15 1 0 2.543497 1.299738 -1.699697 16 1 0 1.111455 0.354565 -2.160257 17 1 0 0.917989 2.045806 -1.675971 18 1 0 1.862945 1.351776 0.657340 19 1 0 -0.152122 0.390340 1.492748 20 1 0 -2.839407 0.346807 0.239607 21 1 0 -2.270415 -0.913919 1.325628 22 1 0 -0.647134 1.625962 0.167545 23 8 0 -1.356250 2.857538 -0.188151 24 6 0 -0.763301 3.813193 0.597422 25 1 0 -0.646623 4.799839 0.087655 26 1 0 -1.310684 4.046444 1.547187 27 1 0 0.273849 3.551739 0.938145 28 35 0 2.569771 -1.145682 0.240990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7628179 0.4052794 0.2846384 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 784.0371493656 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000603 0.000317 0.002275 Ang= -0.27 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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 1799 175. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 1422 342. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69795797 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022412 0.000058760 0.000077821 2 6 0.000014652 0.000073379 0.000006379 3 6 -0.000005378 0.000072022 0.000025974 4 1 -0.000003134 0.000001331 0.000000399 5 1 0.000002971 0.000027652 -0.000002014 6 1 -0.000011267 0.000017370 0.000019590 7 1 -0.000068626 -0.000018567 -0.000023074 8 1 0.000066924 -0.000018122 0.000002157 9 6 0.000242323 0.000248005 0.000122103 10 1 0.000044566 0.000004102 -0.000056290 11 1 -0.000047794 -0.000059999 0.000049423 12 6 0.001039584 -0.000510209 0.000044204 13 6 -0.001031648 0.000317736 -0.000142191 14 6 -0.000695947 -0.000278263 -0.000797612 15 1 -0.000076579 0.000272556 0.000044286 16 1 -0.000237534 -0.000423623 0.000215461 17 1 -0.000208983 0.000304669 0.000113489 18 1 -0.000083260 0.000069081 0.000000553 19 1 -0.000048626 -0.000041171 -0.000103465 20 1 0.000048452 0.000048506 -0.000042691 21 1 -0.000078136 -0.000076468 0.000023119 22 1 0.001064982 0.000022998 0.000118051 23 8 -0.000302285 0.000042995 -0.000805666 24 6 0.000676024 -0.000410110 0.000212106 25 1 -0.000358148 -0.000281341 -0.000002139 26 1 0.000090106 0.000547134 -0.000020169 27 1 -0.000097715 -0.000299532 0.000725237 28 35 0.000086885 0.000289111 0.000194959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064982 RMS 0.000314316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744808 RMS 0.000245610 Search for a saddle point. Step number 60 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 -0.00002 0.00123 0.00206 0.00253 Eigenvalues --- 0.00303 0.00341 0.00462 0.00686 0.00965 Eigenvalues --- 0.01401 0.01862 0.02302 0.02714 0.02791 Eigenvalues --- 0.03232 0.03607 0.03742 0.03962 0.03989 Eigenvalues --- 0.04007 0.04032 0.04088 0.04432 0.04712 Eigenvalues --- 0.04720 0.04958 0.05832 0.06309 0.06705 Eigenvalues --- 0.06916 0.07043 0.07144 0.07305 0.07496 Eigenvalues --- 0.07621 0.08194 0.08583 0.09915 0.10885 Eigenvalues --- 0.11299 0.11702 0.12485 0.12805 0.13393 Eigenvalues --- 0.13485 0.13650 0.13808 0.15172 0.16120 Eigenvalues --- 0.16589 0.18274 0.19943 0.22509 0.22868 Eigenvalues --- 0.26758 0.27325 0.27473 0.27774 0.28401 Eigenvalues --- 0.29396 0.30936 0.31124 0.32102 0.32234 Eigenvalues --- 0.32408 0.32853 0.33230 0.33301 0.33326 Eigenvalues --- 0.33463 0.33516 0.33620 0.33700 0.34475 Eigenvalues --- 0.35179 0.37955 0.40443 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71591 -0.45977 -0.39762 0.11942 0.10331 A35 D61 D63 R26 D52 1 0.09010 0.08394 0.07374 -0.06503 0.05934 RFO step: Lambda0=2.097812261D-08 Lambda=-7.05889795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06039239 RMS(Int)= 0.01514828 Iteration 2 RMS(Cart)= 0.02268695 RMS(Int)= 0.00184782 Iteration 3 RMS(Cart)= 0.00078429 RMS(Int)= 0.00169153 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00169153 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89789 -0.00003 0.00000 -0.00036 -0.00036 2.89753 R2 2.89899 -0.00003 0.00000 -0.00032 -0.00032 2.89867 R3 2.07695 0.00006 0.00000 -0.00013 -0.00013 2.07682 R4 2.08067 -0.00001 0.00000 0.00006 0.00006 2.08072 R5 2.89593 -0.00000 0.00000 -0.00005 -0.00005 2.89588 R6 2.07790 0.00001 0.00000 0.00006 0.00006 2.07796 R7 2.07820 0.00000 0.00000 0.00004 0.00004 2.07824 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R9 2.07362 -0.00000 0.00000 0.00003 0.00003 2.07365 R10 2.07354 -0.00000 0.00000 -0.00005 -0.00005 2.07349 R11 2.08143 -0.00002 0.00000 -0.00021 -0.00021 2.08121 R12 2.07720 0.00002 0.00000 0.00032 0.00032 2.07752 R13 2.89206 0.00007 0.00000 -0.00018 -0.00018 2.89188 R14 2.73177 0.00174 0.00000 0.00257 0.00335 2.73512 R15 2.07375 0.00004 0.00000 -0.00019 -0.00019 2.07356 R16 2.33411 0.00005 0.00000 -0.00504 -0.00428 2.32983 R17 2.84877 0.00044 0.00000 0.00226 0.00170 2.85047 R18 2.05467 0.00000 0.00000 -0.00083 -0.00083 2.05383 R19 4.42885 -0.00008 0.00000 0.01293 0.01330 4.44215 R20 2.06437 0.00002 0.00000 0.00008 0.00008 2.06445 R21 2.06462 0.00054 0.00000 0.00148 0.00182 2.06644 R22 2.07782 0.00016 0.00000 0.00068 -0.00017 2.07765 R23 6.01854 -0.00027 0.00000 -0.04395 -0.04439 5.97415 R24 5.82954 0.00014 0.00000 -0.01452 -0.01403 5.81551 R25 2.76840 -0.00022 0.00000 -0.00876 -0.00794 2.76046 R26 2.59243 -0.00081 0.00000 -0.00466 -0.00565 2.58679 R27 2.11019 -0.00013 0.00000 0.00122 0.00122 2.11141 R28 2.11792 0.00010 0.00000 -0.00119 -0.00119 2.11673 R29 2.12132 -0.00011 0.00000 -0.00162 -0.00294 2.11838 A1 1.98424 0.00002 0.00000 0.00013 0.00013 1.98437 A2 1.91623 0.00001 0.00000 0.00139 0.00139 1.91762 A3 1.90345 -0.00001 0.00000 -0.00023 -0.00023 1.90322 A4 1.89732 -0.00005 0.00000 -0.00098 -0.00098 1.89634 A5 1.90564 0.00000 0.00000 -0.00057 -0.00057 1.90507 A6 1.85231 0.00002 0.00000 0.00028 0.00028 1.85258 A7 1.97695 0.00001 0.00000 0.00006 0.00006 1.97702 A8 1.90699 -0.00001 0.00000 -0.00028 -0.00028 1.90670 A9 1.90615 -0.00001 0.00000 0.00013 0.00013 1.90628 A10 1.90949 0.00000 0.00000 0.00022 0.00022 1.90970 A11 1.90954 -0.00000 0.00000 -0.00015 -0.00015 1.90939 A12 1.85044 0.00000 0.00000 0.00001 0.00001 1.85046 A13 1.94681 -0.00000 0.00000 -0.00000 -0.00000 1.94680 A14 1.93914 -0.00000 0.00000 0.00004 0.00004 1.93917 A15 1.93939 -0.00000 0.00000 -0.00011 -0.00011 1.93928 A16 1.87955 0.00000 0.00000 -0.00009 -0.00009 1.87946 A17 1.87981 0.00000 0.00000 0.00016 0.00016 1.87998 A18 1.87608 0.00000 0.00000 -0.00000 -0.00000 1.87608 A19 1.91810 0.00008 0.00000 0.00181 0.00181 1.91991 A20 1.89741 -0.00008 0.00000 0.00087 0.00087 1.89828 A21 1.95899 0.00001 0.00000 -0.00112 -0.00112 1.95787 A22 1.85644 -0.00000 0.00000 -0.00033 -0.00033 1.85611 A23 1.90994 -0.00004 0.00000 0.00056 0.00056 1.91050 A24 1.92014 0.00003 0.00000 -0.00176 -0.00176 1.91838 A25 2.06789 0.00030 0.00000 -0.00151 0.00028 2.06817 A26 1.93445 -0.00001 0.00000 0.00174 0.00179 1.93624 A27 1.83604 -0.00018 0.00000 -0.00881 -0.00881 1.82723 A28 1.94789 -0.00010 0.00000 -0.00101 -0.00253 1.94537 A29 1.78771 -0.00007 0.00000 0.01039 0.01008 1.79779 A30 1.86963 0.00002 0.00000 -0.00069 -0.00079 1.86884 A31 2.06643 0.00074 0.00000 0.00904 0.01034 2.07677 A32 1.99818 -0.00040 0.00000 0.00084 -0.00022 1.99797 A33 1.93872 -0.00015 0.00000 -0.00613 -0.00615 1.93258 A34 1.98470 -0.00022 0.00000 0.00184 0.00148 1.98618 A35 1.78976 -0.00027 0.00000 -0.00659 -0.00693 1.78284 A36 1.61700 0.00016 0.00000 -0.00469 -0.00456 1.61244 A37 1.95700 0.00013 0.00000 -0.00214 -0.00230 1.95469 A38 1.95901 0.00008 0.00000 0.00008 0.00038 1.95939 A39 1.85830 -0.00027 0.00000 0.01018 0.00993 1.86823 A40 1.89888 -0.00005 0.00000 -0.00152 -0.00144 1.89744 A41 1.90901 0.00005 0.00000 -0.00575 -0.00518 1.90383 A42 1.87935 0.00006 0.00000 -0.00083 -0.00141 1.87794 A43 1.27375 -0.00007 0.00000 0.01938 0.01916 1.29291 A44 1.94772 -0.00046 0.00000 -0.09093 -0.08887 1.85885 A45 3.06798 0.00027 0.00000 0.01325 0.01852 3.08651 A46 1.81046 -0.00034 0.00000 -0.03145 -0.03955 1.77091 A47 1.98150 0.00014 0.00000 0.00845 0.00937 1.99087 A48 2.00330 0.00005 0.00000 0.00512 0.00817 2.01148 A49 1.99424 -0.00030 0.00000 -0.02299 -0.03138 1.96286 A50 1.82762 -0.00007 0.00000 0.00252 0.00234 1.82995 A51 1.82122 -0.00026 0.00000 0.00057 0.00198 1.82320 A52 1.81574 0.00046 0.00000 0.00762 0.01120 1.82694 A53 1.62023 0.00083 0.00000 -0.06297 -0.07388 1.54635 A54 0.75000 0.00025 0.00000 0.00743 0.00746 0.75746 D1 3.10456 0.00007 0.00000 0.01675 0.01675 3.12131 D2 -1.04520 0.00007 0.00000 0.01687 0.01687 -1.02833 D3 0.97167 0.00007 0.00000 0.01680 0.01680 0.98847 D4 -1.04906 0.00003 0.00000 0.01660 0.01660 -1.03246 D5 1.08437 0.00004 0.00000 0.01671 0.01671 1.10109 D6 3.10124 0.00003 0.00000 0.01664 0.01664 3.11788 D7 0.97368 0.00006 0.00000 0.01757 0.01757 0.99125 D8 3.10711 0.00006 0.00000 0.01769 0.01769 3.12479 D9 -1.15921 0.00005 0.00000 0.01762 0.01762 -1.14159 D10 -1.01971 -0.00002 0.00000 -0.01611 -0.01611 -1.03582 D11 1.00559 -0.00003 0.00000 -0.01500 -0.01500 0.99059 D12 3.13376 -0.00003 0.00000 -0.01735 -0.01735 3.11641 D13 3.12347 -0.00001 0.00000 -0.01726 -0.01726 3.10621 D14 -1.13442 -0.00002 0.00000 -0.01615 -0.01615 -1.15058 D15 0.99375 -0.00002 0.00000 -0.01850 -0.01850 0.97525 D16 1.10997 -0.00001 0.00000 -0.01674 -0.01675 1.09322 D17 3.13526 -0.00002 0.00000 -0.01564 -0.01564 3.11962 D18 -1.01975 -0.00002 0.00000 -0.01798 -0.01799 -1.03774 D19 3.13318 0.00001 0.00000 0.00483 0.00483 3.13801 D20 -1.05266 0.00001 0.00000 0.00475 0.00475 -1.04791 D21 1.03532 0.00001 0.00000 0.00470 0.00470 1.04002 D22 1.00114 0.00001 0.00000 0.00500 0.00500 1.00614 D23 3.09849 0.00001 0.00000 0.00491 0.00491 3.10340 D24 -1.09671 0.00001 0.00000 0.00486 0.00486 -1.09185 D25 -1.01901 0.00001 0.00000 0.00494 0.00494 -1.01407 D26 1.07834 0.00001 0.00000 0.00486 0.00486 1.08319 D27 -3.11686 0.00001 0.00000 0.00481 0.00481 -3.11205 D28 3.13371 0.00019 0.00000 0.02730 0.02695 -3.12252 D29 0.84912 0.00005 0.00000 0.02846 0.02859 0.87771 D30 -1.16596 0.00013 0.00000 0.03328 0.03350 -1.13246 D31 0.99936 0.00011 0.00000 0.02535 0.02500 1.02436 D32 -1.28524 -0.00002 0.00000 0.02651 0.02664 -1.25860 D33 2.98287 0.00005 0.00000 0.03133 0.03155 3.01442 D34 -1.03430 0.00012 0.00000 0.02643 0.02608 -1.00821 D35 2.96429 -0.00002 0.00000 0.02759 0.02772 2.99201 D36 0.94922 0.00006 0.00000 0.03241 0.03263 0.98185 D37 0.95565 -0.00018 0.00000 -0.01257 -0.01237 0.94328 D38 -2.91073 -0.00013 0.00000 0.00345 0.00358 -2.90716 D39 -1.10790 -0.00023 0.00000 -0.00522 -0.00545 -1.11334 D40 -3.04900 -0.00000 0.00000 -0.01250 -0.01206 -3.06106 D41 -0.63220 0.00005 0.00000 0.00351 0.00389 -0.62832 D42 1.17063 -0.00005 0.00000 -0.00515 -0.00514 1.16550 D43 -1.05407 -0.00005 0.00000 -0.00817 -0.00866 -1.06272 D44 1.36273 -0.00001 0.00000 0.00784 0.00729 1.37002 D45 -3.11762 -0.00010 0.00000 -0.00082 -0.00173 -3.11935 D46 -0.15238 -0.00022 0.00000 -0.14689 -0.14498 -0.29736 D47 2.01991 -0.00000 0.00000 -0.14760 -0.14386 1.87606 D48 -2.21174 -0.00014 0.00000 -0.14421 -0.14234 -2.35408 D49 3.11856 -0.00019 0.00000 -0.01936 -0.01983 3.09873 D50 -1.02089 -0.00010 0.00000 -0.02290 -0.02315 -1.04404 D51 1.03136 -0.00015 0.00000 -0.01758 -0.01849 1.01287 D52 0.69645 -0.00016 0.00000 -0.03483 -0.03498 0.66147 D53 2.84018 -0.00007 0.00000 -0.03837 -0.03830 2.80188 D54 -1.39075 -0.00012 0.00000 -0.03306 -0.03364 -1.42439 D55 -1.02435 -0.00014 0.00000 -0.02692 -0.02695 -1.05129 D56 1.11939 -0.00005 0.00000 -0.03046 -0.03027 1.08912 D57 -3.11155 -0.00011 0.00000 -0.02515 -0.02560 -3.13715 D58 1.79176 0.00064 0.00000 0.00996 0.01143 1.80319 D59 -0.43251 0.00001 0.00000 0.00681 0.00689 -0.42562 D60 -2.43979 0.00024 0.00000 0.00718 0.00760 -2.43219 D61 -0.74225 -0.00008 0.00000 0.00826 0.00818 -0.73407 D62 1.43393 0.00011 0.00000 0.00445 0.00444 1.43837 D63 -2.78194 0.00017 0.00000 -0.00368 -0.00328 -2.78522 D64 0.35235 -0.00024 0.00000 -0.01798 -0.01855 0.33381 D65 -1.76575 -0.00026 0.00000 -0.01821 -0.01873 -1.78448 D66 2.45665 -0.00026 0.00000 -0.01277 -0.01341 2.44324 D67 0.63155 -0.00003 0.00000 -0.01401 -0.01405 0.61750 D68 -2.43846 -0.00028 0.00000 -0.22235 -0.21798 -2.65644 D69 -3.13633 -0.00026 0.00000 0.23860 0.24608 -2.89026 D70 2.49023 -0.00034 0.00000 -0.27933 -0.28040 2.20984 D71 -1.69141 -0.00029 0.00000 -0.26528 -0.26317 -1.95458 D72 0.40419 0.00012 0.00000 -0.26918 -0.26655 0.13764 D73 0.59248 0.00041 0.00000 0.23764 0.23518 0.82765 D74 -1.58157 0.00061 0.00000 0.24085 0.24115 -1.34041 D75 2.79008 0.00061 0.00000 0.23515 0.23379 3.02387 Item Value Threshold Converged? Maximum Force 0.001745 0.000015 NO RMS Force 0.000246 0.000010 NO Maximum Displacement 0.532600 0.000060 NO RMS Displacement 0.078024 0.000040 NO Predicted change in Energy=-5.511437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031205 0.121765 0.140886 2 6 0 0.065696 -0.294330 1.613468 3 6 0 1.497535 -0.262886 2.158629 4 1 0 1.533545 -0.561412 3.213012 5 1 0 2.149277 -0.943930 1.596900 6 1 0 1.927711 0.743583 2.081720 7 1 0 -0.570811 0.366528 2.219490 8 1 0 -0.348068 -1.306396 1.731725 9 6 0 -1.456737 0.066633 -0.422764 10 1 0 -1.855124 -0.956804 -0.340325 11 1 0 -2.106379 0.702311 0.195706 12 6 0 -1.518761 0.521924 -1.882468 13 6 0 -2.805837 0.546613 -2.544049 14 6 0 -3.939702 1.312325 -1.908976 15 1 0 -4.842741 1.290744 -2.523409 16 1 0 -4.185070 0.937743 -0.911351 17 1 0 -3.604044 2.353575 -1.799813 18 1 0 -2.754829 0.654160 -3.624352 19 1 0 -0.766082 0.001396 -2.487898 20 1 0 0.357482 1.141953 0.014600 21 1 0 0.620542 -0.530829 -0.460534 22 1 0 -1.199271 1.712326 -1.852583 23 8 0 -0.835467 3.122427 -1.738079 24 6 0 -0.837497 3.511407 -3.050516 25 1 0 -1.475284 4.404546 -3.260081 26 1 0 0.166804 3.770181 -3.473714 27 1 0 -1.236666 2.716160 -3.732339 28 35 0 -3.700987 -1.621091 -2.703661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533304 0.000000 3 C 2.560525 1.532434 0.000000 4 H 3.514702 2.187339 1.096421 0.000000 5 H 2.830227 2.182559 1.097327 1.771232 0.000000 6 H 2.826808 2.182572 1.097244 1.771497 1.769701 7 H 2.161407 1.099608 2.162851 2.505289 3.082823 8 H 2.161208 1.099756 2.162733 2.507923 2.527112 9 C 1.533911 2.567944 3.936990 4.749220 4.254835 10 H 2.172914 2.818816 4.238704 4.926014 4.448397 11 H 2.155547 2.778713 4.215788 4.893891 4.773265 12 C 2.543012 3.924072 5.103375 6.037723 5.263956 13 C 3.884321 5.122288 6.425689 7.293950 6.627393 14 C 4.571183 5.570652 6.970671 7.726712 7.379534 15 H 5.622798 6.612032 8.033328 8.774624 8.417781 16 H 4.362066 5.095265 6.569497 7.208355 7.067954 17 H 4.638153 5.668234 6.967155 7.747282 7.450631 18 H 4.677456 6.024098 7.236467 8.161943 7.339321 19 H 2.732222 4.195296 5.175328 6.172958 5.106715 20 H 1.099003 2.168968 2.805379 3.809778 3.172556 21 H 1.101072 2.159924 2.775054 3.785426 2.596290 22 H 2.805027 4.200037 5.221498 6.188571 5.492486 23 O 3.630608 4.870235 5.664590 6.610309 6.046987 24 C 4.724915 6.087046 6.843453 7.838461 7.097135 25 H 5.656337 6.943020 7.744997 8.695672 8.082939 26 H 5.139598 6.512287 7.054060 8.083500 7.201678 27 H 4.815173 6.271909 7.145213 8.164217 7.298059 28 Br 4.959465 5.880969 7.246462 7.970587 7.292391 6 7 8 9 10 6 H 0.000000 7 H 2.530566 0.000000 8 H 3.082868 1.756759 0.000000 9 C 4.264409 2.802910 2.784991 0.000000 10 H 4.802858 3.154888 2.585889 1.101331 0.000000 11 H 4.453384 2.562502 3.079921 1.099375 1.761567 12 C 5.257574 4.212934 4.216120 1.530318 2.162864 13 C 6.621405 5.264891 5.268445 2.559356 2.832052 14 C 7.118683 5.411856 5.745628 3.150506 3.457612 15 H 8.206437 6.449702 6.712182 4.168475 4.329340 16 H 6.808983 4.815737 5.171517 2.905400 3.056800 17 H 6.946847 5.413285 6.038918 3.425974 4.018387 18 H 7.381967 6.245251 6.190626 3.504340 3.766897 19 H 5.356190 4.725564 4.437373 2.178541 2.591569 20 H 2.626271 2.514866 3.072577 2.153832 3.070240 21 H 3.129835 3.067100 2.519070 2.161822 2.514921 22 H 5.118126 4.334503 4.762824 2.195216 3.137087 23 O 5.280617 4.829842 5.647262 3.384362 4.430975 24 C 6.453453 6.142829 6.805923 4.376643 5.324059 25 H 7.315590 6.866539 7.668350 5.183454 6.116643 26 H 6.566881 6.673942 7.289261 5.065614 6.020855 27 H 6.907070 6.433382 6.842994 4.245199 5.037749 28 Br 7.757176 6.163282 5.568999 3.617674 3.071457 11 12 13 14 15 11 H 0.000000 12 C 2.167173 0.000000 13 C 2.831915 1.447364 0.000000 14 C 2.857075 2.546839 1.508404 0.000000 15 H 3.902246 3.471416 2.168672 1.092462 0.000000 16 H 2.366846 2.867956 2.172779 1.093514 1.776478 17 H 2.991952 2.776721 2.110956 1.099447 1.785377 18 H 3.875004 2.139979 1.086841 2.186235 2.444728 19 H 3.080488 1.097279 2.112111 3.482176 4.275843 20 H 2.509322 2.739269 4.111898 4.711153 5.788433 21 H 3.063883 2.776113 4.152347 5.127478 6.117275 22 H 2.457328 1.232892 2.101920 2.770044 3.728621 23 O 3.348388 2.692648 3.341670 3.597491 4.475494 24 C 4.476499 3.281077 3.594562 3.970233 4.609899 25 H 5.103655 4.120007 4.143274 4.178597 4.645236 26 H 5.295643 3.990535 4.482439 5.035161 5.669765 27 H 4.499059 2.883795 2.929380 3.549903 4.061663 28 Br 4.043180 3.166856 2.350682 3.048514 3.132871 16 17 18 19 20 16 H 0.000000 17 H 1.769614 0.000000 18 H 3.079997 2.634031 0.000000 19 H 3.879655 3.749698 2.381752 0.000000 20 H 4.640460 4.522589 4.813149 2.970819 0.000000 21 H 5.045181 5.287777 4.775675 2.513204 1.758736 22 H 3.225041 2.489361 2.584307 1.875782 2.497034 23 O 4.083645 2.874015 3.651618 3.210588 2.901257 24 C 4.733499 3.249402 3.488454 3.555533 4.054285 25 H 4.987804 3.297042 3.979362 4.526252 4.972633 26 H 5.790269 4.362111 4.274134 4.005727 4.371759 27 H 4.451273 3.077435 2.562874 3.023247 4.365660 28 Br 3.161383 4.077291 2.630523 3.360459 5.611999 21 22 23 24 25 21 H 0.000000 22 H 3.206441 0.000000 23 O 4.135016 1.460770 0.000000 24 C 5.017325 2.191487 1.368868 0.000000 25 H 6.048791 3.050456 2.090379 1.117312 0.000000 26 H 5.271035 2.954487 2.106314 1.120125 1.773277 27 H 4.969594 2.131329 2.074388 1.120998 1.769354 28 Br 4.989579 4.253773 5.625345 5.887479 6.447608 26 27 28 26 H 0.000000 27 H 1.774141 0.000000 28 Br 6.679715 5.093407 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 -2.366226 -0.615759 0.275923 2 6 0 -3.258968 -1.625861 -0.454643 3 6 0 -4.659034 -1.749314 0.156035 4 1 0 -5.273664 -2.475101 -0.389493 5 1 0 -4.606415 -2.076553 1.202110 6 1 0 -5.184505 -0.786249 0.137793 7 1 0 -3.345484 -1.335151 -1.511592 8 1 0 -2.770152 -2.611001 -0.449798 9 6 0 -0.953015 -0.505131 -0.310148 10 1 0 -0.449933 -1.483930 -0.267819 11 1 0 -1.031286 -0.243248 -1.375003 12 6 0 -0.104016 0.536643 0.421821 13 6 0 1.249076 0.769983 -0.035953 14 6 0 1.481295 1.112250 -1.486543 15 1 0 2.535451 1.306579 -1.697411 16 1 0 1.128010 0.326011 -2.159442 17 1 0 0.898677 2.019692 -1.700760 18 1 0 1.865529 1.340843 0.653487 19 1 0 -0.139036 0.378655 1.507103 20 1 0 -2.833712 0.378666 0.256309 21 1 0 -2.295896 -0.900140 1.337309 22 1 0 -0.663188 1.611608 0.194224 23 8 0 -1.364735 2.849581 -0.136084 24 6 0 -0.635478 3.771189 0.565788 25 1 0 -0.266368 4.626135 -0.051636 26 1 0 -1.170261 4.248529 1.426505 27 1 0 0.291542 3.330594 1.016505 28 35 0 2.563051 -1.160474 0.233331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7770712 0.4038164 0.2855351 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 785.2457804139 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.000144 -0.001042 0.007045 Ang= 0.82 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 6.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1834 185. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2138 2046. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69811408 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049519 -0.000086147 -0.000011945 2 6 0.000022230 0.000017677 0.000034564 3 6 -0.000003764 0.000017969 0.000013957 4 1 0.000001748 0.000015404 0.000007912 5 1 0.000002438 0.000017356 0.000006734 6 1 -0.000002283 0.000017169 0.000009640 7 1 -0.000001548 -0.000000733 0.000004157 8 1 0.000011092 0.000015590 0.000007319 9 6 -0.000119922 0.000023662 -0.000002528 10 1 0.000037101 0.000001541 0.000053276 11 1 0.000090360 -0.000011564 -0.000017180 12 6 0.000146823 -0.000165528 0.000119201 13 6 -0.000162748 0.000158287 0.000108907 14 6 -0.000374866 -0.000416101 -0.000031756 15 1 -0.000088580 -0.000045889 0.000084657 16 1 0.000085753 -0.000166227 -0.000326718 17 1 0.000408888 0.000198681 -0.000117976 18 1 -0.000064663 0.000069944 -0.000035014 19 1 -0.000049031 -0.000077293 -0.000027065 20 1 0.000157471 -0.000029586 0.000127603 21 1 0.000014210 0.000039931 0.000005976 22 1 0.000236893 -0.000072450 0.000962058 23 8 0.000793082 0.000284347 0.001122996 24 6 -0.001199299 -0.000542839 -0.000186811 25 1 0.000041987 0.000207924 -0.000294450 26 1 0.000100891 -0.000370607 0.000687483 27 1 -0.000017532 0.000822390 -0.002409251 28 35 -0.000017212 0.000077092 0.000104252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409251 RMS 0.000391905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708801 RMS 0.000323482 Search for a saddle point. Step number 61 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04913 -0.00012 0.00070 0.00200 0.00255 Eigenvalues --- 0.00270 0.00336 0.00457 0.00686 0.00983 Eigenvalues --- 0.01432 0.01924 0.02288 0.02746 0.02811 Eigenvalues --- 0.03226 0.03605 0.03827 0.03966 0.03994 Eigenvalues --- 0.04014 0.04069 0.04195 0.04552 0.04712 Eigenvalues --- 0.04720 0.05022 0.05850 0.06342 0.06807 Eigenvalues --- 0.06857 0.07047 0.07129 0.07305 0.07473 Eigenvalues --- 0.07574 0.08200 0.08611 0.09913 0.10866 Eigenvalues --- 0.11432 0.11762 0.12485 0.12793 0.13409 Eigenvalues --- 0.13478 0.13706 0.13792 0.15128 0.16120 Eigenvalues --- 0.16591 0.18274 0.19942 0.22482 0.22837 Eigenvalues --- 0.26772 0.27327 0.27508 0.27774 0.28398 Eigenvalues --- 0.29393 0.30931 0.31179 0.32101 0.32234 Eigenvalues --- 0.32408 0.32854 0.33231 0.33302 0.33326 Eigenvalues --- 0.33462 0.33515 0.33698 0.33725 0.34475 Eigenvalues --- 0.35180 0.37739 0.40668 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71657 0.45926 0.39808 -0.11935 -0.10299 A35 D61 D63 R26 D52 1 -0.08981 -0.08271 -0.07409 0.06425 -0.05945 RFO step: Lambda0=1.518655904D-07 Lambda=-3.10060885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08261150 RMS(Int)= 0.00746706 Iteration 2 RMS(Cart)= 0.00958154 RMS(Int)= 0.00170316 Iteration 3 RMS(Cart)= 0.00013511 RMS(Int)= 0.00170082 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00170082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89753 0.00004 0.00000 0.00033 0.00033 2.89786 R2 2.89867 0.00020 0.00000 0.00043 0.00043 2.89911 R3 2.07682 0.00001 0.00000 0.00128 0.00128 2.07810 R4 2.08072 -0.00001 0.00000 -0.00032 -0.00032 2.08041 R5 2.89588 0.00001 0.00000 0.00002 0.00002 2.89590 R6 2.07796 -0.00001 0.00000 0.00011 0.00011 2.07807 R7 2.07824 -0.00001 0.00000 -0.00023 -0.00023 2.07801 R8 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 R9 2.07365 0.00000 0.00000 0.00013 0.00013 2.07378 R10 2.07349 0.00000 0.00000 -0.00018 -0.00018 2.07331 R11 2.08121 -0.00001 0.00000 0.00057 0.00057 2.08178 R12 2.07752 -0.00007 0.00000 0.00070 0.00070 2.07821 R13 2.89188 0.00020 0.00000 0.00242 0.00242 2.89431 R14 2.73512 0.00069 0.00000 -0.00022 0.00098 2.73610 R15 2.07356 0.00001 0.00000 -0.00014 -0.00014 2.07341 R16 2.32983 0.00014 0.00000 0.02070 0.02180 2.35163 R17 2.85047 -0.00028 0.00000 0.00669 0.00489 2.85536 R18 2.05383 0.00004 0.00000 0.00023 0.00023 2.05406 R19 4.44215 0.00009 0.00000 -0.00774 -0.00708 4.43506 R20 2.06445 0.00002 0.00000 0.00104 0.00104 2.06549 R21 2.06644 -0.00016 0.00000 0.00041 0.00071 2.06715 R22 2.07765 0.00044 0.00000 0.00207 0.00068 2.07834 R23 5.97415 -0.00023 0.00000 -0.13191 -0.13191 5.84224 R24 5.81551 0.00033 0.00000 -0.06922 -0.06890 5.74660 R25 2.76046 0.00010 0.00000 -0.00942 -0.00826 2.75219 R26 2.58679 0.00146 0.00000 -0.00233 -0.00338 2.58340 R27 2.11141 0.00020 0.00000 -0.00282 -0.00282 2.10860 R28 2.11673 -0.00025 0.00000 0.00132 0.00132 2.11805 R29 2.11838 0.00063 0.00000 -0.00314 -0.00488 2.11350 A1 1.98437 -0.00001 0.00000 0.00037 0.00037 1.98474 A2 1.91762 -0.00012 0.00000 -0.00332 -0.00332 1.91431 A3 1.90322 0.00001 0.00000 -0.00018 -0.00019 1.90303 A4 1.89634 0.00016 0.00000 0.00432 0.00432 1.90066 A5 1.90507 -0.00001 0.00000 0.00084 0.00084 1.90592 A6 1.85258 -0.00002 0.00000 -0.00220 -0.00221 1.85038 A7 1.97702 0.00000 0.00000 -0.00020 -0.00020 1.97682 A8 1.90670 0.00001 0.00000 0.00010 0.00010 1.90681 A9 1.90628 -0.00000 0.00000 0.00004 0.00004 1.90633 A10 1.90970 -0.00001 0.00000 -0.00017 -0.00017 1.90954 A11 1.90939 0.00000 0.00000 0.00022 0.00022 1.90961 A12 1.85046 -0.00000 0.00000 0.00001 0.00001 1.85047 A13 1.94680 0.00001 0.00000 -0.00021 -0.00021 1.94660 A14 1.93917 -0.00000 0.00000 0.00070 0.00070 1.93988 A15 1.93928 0.00000 0.00000 -0.00049 -0.00049 1.93879 A16 1.87946 -0.00000 0.00000 -0.00041 -0.00041 1.87906 A17 1.87998 -0.00000 0.00000 0.00035 0.00035 1.88032 A18 1.87608 -0.00000 0.00000 0.00005 0.00005 1.87612 A19 1.91991 -0.00016 0.00000 -0.00144 -0.00144 1.91847 A20 1.89828 -0.00007 0.00000 -0.00175 -0.00176 1.89653 A21 1.95787 0.00027 0.00000 0.00520 0.00520 1.96307 A22 1.85611 0.00005 0.00000 -0.00273 -0.00274 1.85337 A23 1.91050 -0.00005 0.00000 0.00030 0.00030 1.91080 A24 1.91838 -0.00005 0.00000 -0.00003 -0.00003 1.91835 A25 2.06817 0.00026 0.00000 -0.00635 -0.00452 2.06365 A26 1.93624 -0.00005 0.00000 0.00096 0.00054 1.93677 A27 1.82723 -0.00010 0.00000 0.01647 0.01648 1.84371 A28 1.94537 -0.00020 0.00000 0.00706 0.00633 1.95170 A29 1.79779 -0.00008 0.00000 -0.01180 -0.01354 1.78425 A30 1.86884 0.00017 0.00000 -0.00717 -0.00618 1.86266 A31 2.07677 0.00003 0.00000 -0.00259 -0.00352 2.07325 A32 1.99797 0.00019 0.00000 -0.00777 -0.00818 1.98978 A33 1.93258 -0.00014 0.00000 0.00453 0.00719 1.93977 A34 1.98618 -0.00019 0.00000 0.00289 0.00352 1.98970 A35 1.78284 0.00011 0.00000 0.00054 -0.00085 1.78198 A36 1.61244 -0.00002 0.00000 0.00652 0.00625 1.61869 A37 1.95469 0.00046 0.00000 -0.00232 -0.00222 1.95248 A38 1.95939 -0.00033 0.00000 0.00452 0.00451 1.96389 A39 1.86823 -0.00025 0.00000 -0.00091 -0.00457 1.86366 A40 1.89744 -0.00011 0.00000 0.00016 0.00037 1.89781 A41 1.90383 -0.00006 0.00000 0.00654 0.00842 1.91225 A42 1.87794 0.00029 0.00000 -0.00812 -0.00653 1.87142 A43 1.29291 0.00017 0.00000 0.05948 0.05780 1.35072 A44 1.85885 0.00056 0.00000 -0.02818 -0.03453 1.82432 A45 3.08651 0.00056 0.00000 0.00915 0.00970 3.09621 A46 1.77091 0.00047 0.00000 0.01786 0.01233 1.78324 A47 1.99087 -0.00009 0.00000 -0.00119 -0.00025 1.99062 A48 2.01148 -0.00111 0.00000 -0.00884 -0.00582 2.00566 A49 1.96286 0.00171 0.00000 0.01521 0.00701 1.96987 A50 1.82995 0.00019 0.00000 -0.00020 -0.00035 1.82960 A51 1.82320 -0.00046 0.00000 -0.00330 0.00011 1.82331 A52 1.82694 -0.00029 0.00000 -0.00216 -0.00066 1.82628 A53 1.54635 -0.00101 0.00000 0.09325 0.08714 1.63350 A54 0.75746 -0.00015 0.00000 0.02267 0.02219 0.77964 D1 3.12131 -0.00003 0.00000 0.09977 0.09977 -3.06211 D2 -1.02833 -0.00004 0.00000 0.09949 0.09949 -0.92884 D3 0.98847 -0.00004 0.00000 0.09959 0.09959 1.08806 D4 -1.03246 0.00007 0.00000 0.10316 0.10316 -0.92930 D5 1.10109 0.00007 0.00000 0.10289 0.10289 1.20397 D6 3.11788 0.00007 0.00000 0.10299 0.10299 -3.06231 D7 0.99125 -0.00002 0.00000 0.09856 0.09856 1.08981 D8 3.12479 -0.00002 0.00000 0.09829 0.09829 -3.06010 D9 -1.14159 -0.00002 0.00000 0.09838 0.09839 -1.04321 D10 -1.03582 0.00002 0.00000 0.01967 0.01967 -1.01614 D11 0.99059 -0.00004 0.00000 0.01459 0.01459 1.00518 D12 3.11641 0.00002 0.00000 0.01674 0.01674 3.13316 D13 3.10621 0.00007 0.00000 0.02050 0.02050 3.12671 D14 -1.15058 0.00000 0.00000 0.01542 0.01542 -1.13515 D15 0.97525 0.00007 0.00000 0.01757 0.01757 0.99282 D16 1.09322 0.00002 0.00000 0.02031 0.02031 1.11353 D17 3.11962 -0.00005 0.00000 0.01523 0.01523 3.13485 D18 -1.03774 0.00002 0.00000 0.01738 0.01738 -1.02036 D19 3.13801 0.00000 0.00000 0.02884 0.02884 -3.11634 D20 -1.04791 0.00000 0.00000 0.02866 0.02866 -1.01925 D21 1.04002 0.00000 0.00000 0.02887 0.02887 1.06889 D22 1.00614 -0.00000 0.00000 0.02896 0.02896 1.03510 D23 3.10340 -0.00000 0.00000 0.02878 0.02878 3.13218 D24 -1.09185 -0.00000 0.00000 0.02899 0.02899 -1.06286 D25 -1.01407 0.00000 0.00000 0.02892 0.02892 -0.98515 D26 1.08319 0.00000 0.00000 0.02874 0.02874 1.11193 D27 -3.11205 0.00000 0.00000 0.02895 0.02895 -3.08311 D28 -3.12252 -0.00010 0.00000 -0.01192 -0.01141 -3.13393 D29 0.87771 -0.00001 0.00000 -0.01731 -0.01705 0.86065 D30 -1.13246 -0.00013 0.00000 -0.01837 -0.01914 -1.15160 D31 1.02436 -0.00004 0.00000 -0.01383 -0.01332 1.01104 D32 -1.25860 0.00005 0.00000 -0.01922 -0.01896 -1.27756 D33 3.01442 -0.00007 0.00000 -0.02028 -0.02104 2.99337 D34 -1.00821 -0.00004 0.00000 -0.01068 -0.01017 -1.01838 D35 2.99201 0.00005 0.00000 -0.01607 -0.01581 2.97620 D36 0.98185 -0.00007 0.00000 -0.01713 -0.01789 0.96395 D37 0.94328 0.00011 0.00000 -0.00318 -0.00280 0.94048 D38 -2.90716 0.00007 0.00000 -0.01231 -0.01245 -2.91961 D39 -1.11334 0.00007 0.00000 -0.00578 -0.00504 -1.11838 D40 -3.06106 0.00009 0.00000 -0.00055 0.00022 -3.06085 D41 -0.62832 0.00005 0.00000 -0.00969 -0.00944 -0.63775 D42 1.16550 0.00004 0.00000 -0.00316 -0.00202 1.16348 D43 -1.06272 0.00016 0.00000 -0.01215 -0.01150 -1.07422 D44 1.37002 0.00012 0.00000 -0.02128 -0.02115 1.34887 D45 -3.11935 0.00012 0.00000 -0.01475 -0.01374 -3.13308 D46 -0.29736 0.00013 0.00000 0.01692 0.01828 -0.27908 D47 1.87606 0.00034 0.00000 0.01170 0.01417 1.89023 D48 -2.35408 0.00016 0.00000 0.01111 0.01252 -2.34156 D49 3.09873 0.00025 0.00000 -0.11994 -0.12088 2.97785 D50 -1.04404 0.00020 0.00000 -0.11811 -0.11871 -1.16275 D51 1.01287 0.00022 0.00000 -0.12602 -0.12699 0.88588 D52 0.66147 0.00015 0.00000 -0.10680 -0.10675 0.55472 D53 2.80188 0.00010 0.00000 -0.10497 -0.10458 2.69731 D54 -1.42439 0.00012 0.00000 -0.11288 -0.11285 -1.53724 D55 -1.05129 0.00017 0.00000 -0.11522 -0.11439 -1.16568 D56 1.08912 0.00012 0.00000 -0.11339 -0.11222 0.97690 D57 -3.13715 0.00014 0.00000 -0.12130 -0.12050 3.02554 D58 1.80319 -0.00012 0.00000 0.02825 0.02935 1.83254 D59 -0.42562 -0.00014 0.00000 0.02848 0.03009 -0.39553 D60 -2.43219 0.00005 0.00000 0.02374 0.02496 -2.40723 D61 -0.73407 -0.00005 0.00000 0.05054 0.05204 -0.68204 D62 1.43837 0.00023 0.00000 0.05081 0.05258 1.49096 D63 -2.78522 0.00026 0.00000 0.05416 0.05915 -2.72607 D64 0.33381 0.00098 0.00000 0.16468 0.16437 0.49818 D65 -1.78448 0.00061 0.00000 0.16429 0.16497 -1.61951 D66 2.44324 0.00062 0.00000 0.16509 0.16366 2.60690 D67 0.61750 0.00016 0.00000 -0.05521 -0.05506 0.56244 D68 -2.65644 0.00125 0.00000 -0.01452 -0.00547 -2.66191 D69 -2.89026 0.00067 0.00000 -0.04482 -0.03928 -2.92954 D70 2.20984 0.00038 0.00000 0.22916 0.22593 2.43577 D71 -1.95458 -0.00033 0.00000 0.22074 0.22057 -1.73401 D72 0.13764 -0.00021 0.00000 0.22314 0.22078 0.35843 D73 0.82765 -0.00004 0.00000 -0.19700 -0.19936 0.62829 D74 -1.34041 -0.00063 0.00000 -0.20232 -0.20332 -1.54373 D75 3.02387 -0.00057 0.00000 -0.20008 -0.20273 2.82113 Item Value Threshold Converged? Maximum Force 0.001709 0.000015 NO RMS Force 0.000323 0.000010 NO Maximum Displacement 0.410179 0.000060 NO RMS Displacement 0.085174 0.000040 NO Predicted change in Energy=-1.660317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024189 0.095469 0.138868 2 6 0 0.074032 -0.352064 1.602299 3 6 0 1.483792 -0.208694 2.185749 4 1 0 1.527446 -0.559873 3.223490 5 1 0 2.212860 -0.789607 1.606717 6 1 0 1.811573 0.838270 2.173162 7 1 0 -0.633453 0.232208 2.208403 8 1 0 -0.250149 -1.399717 1.683081 9 6 0 -1.451510 0.060919 -0.422511 10 1 0 -1.862143 -0.958105 -0.341483 11 1 0 -2.091360 0.700013 0.203257 12 6 0 -1.518474 0.524127 -1.880850 13 6 0 -2.811013 0.549832 -2.532810 14 6 0 -3.940914 1.310505 -1.878752 15 1 0 -4.809316 1.395325 -2.537050 16 1 0 -4.258619 0.858945 -0.934427 17 1 0 -3.555461 2.314019 -1.646453 18 1 0 -2.759874 0.674914 -3.611339 19 1 0 -0.764135 0.011396 -2.490715 20 1 0 0.374508 1.115138 0.035840 21 1 0 0.622941 -0.547474 -0.477442 22 1 0 -1.207346 1.728927 -1.864734 23 8 0 -0.853765 3.139246 -1.780626 24 6 0 -0.836977 3.511151 -3.096039 25 1 0 -1.281469 4.516017 -3.290275 26 1 0 0.181576 3.553123 -3.561907 27 1 0 -1.419161 2.816656 -3.751469 28 35 0 -3.711367 -1.610047 -2.712757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533480 0.000000 3 C 2.560516 1.532446 0.000000 4 H 3.514532 2.187203 1.096420 0.000000 5 H 2.818214 2.183129 1.097396 1.771023 0.000000 6 H 2.839036 2.182161 1.097148 1.771643 1.769710 7 H 2.161683 1.099668 2.162783 2.515408 3.083444 8 H 2.161303 1.099634 2.162813 2.497607 2.538598 9 C 1.534141 2.568596 3.935951 4.748988 4.274199 10 H 2.172287 2.809688 4.259554 4.935274 4.519903 11 H 2.154720 2.784440 4.187808 4.879024 4.766024 12 C 2.548706 3.928882 5.107628 6.042100 5.273697 13 C 3.887249 5.122112 6.425381 7.293056 6.645983 14 C 4.570322 5.567911 6.946623 7.709354 7.377527 15 H 5.634501 6.635862 8.030001 8.784143 8.441309 16 H 4.434553 5.164628 6.621981 7.264975 7.145291 17 H 4.536432 5.552982 6.814978 7.603390 7.313627 18 H 4.678011 6.022269 7.238487 8.162150 7.355340 19 H 2.733002 4.193732 5.193355 6.183027 5.127676 20 H 1.099681 2.167200 2.757744 3.781010 3.078189 21 H 1.100905 2.159817 2.819295 3.809879 2.632526 22 H 2.842968 4.241788 5.234789 6.213510 5.485599 23 O 3.692862 4.949165 5.692540 6.662944 6.026124 24 C 4.774110 6.150507 6.864437 7.880366 7.064980 25 H 5.734197 7.033695 7.743152 8.722602 8.021254 26 H 5.068871 6.475421 6.991609 8.047963 7.049830 27 H 4.948286 6.397909 7.268456 8.290566 7.409917 28 Br 4.963450 5.876349 7.276595 7.986680 7.377497 6 7 8 9 10 6 H 0.000000 7 H 2.519266 0.000000 8 H 3.082120 1.756719 0.000000 9 C 4.241404 2.760483 2.830237 0.000000 10 H 4.800686 3.070577 2.625339 1.101632 0.000000 11 H 4.374075 2.522885 3.160507 1.099744 1.760295 12 C 5.255751 4.194100 4.243988 1.531600 2.164433 13 C 6.602853 5.227022 5.304008 2.557469 2.824207 14 C 7.052100 5.367202 5.801181 3.143125 3.439633 15 H 8.144481 6.427285 6.812324 4.186499 4.364055 16 H 6.819440 4.838596 5.293461 2.962898 3.065346 17 H 6.750729 5.266117 5.983537 3.316791 3.908589 18 H 7.374637 6.211848 6.215601 3.501061 3.763593 19 H 5.391636 4.706118 4.435763 2.180001 2.600914 20 H 2.590359 2.552563 3.070520 2.157731 3.072997 21 H 3.218515 3.065973 2.481222 2.162523 2.522448 22 H 5.119741 4.377210 4.826140 2.218529 3.157402 23 O 5.294427 4.940826 5.741411 3.417290 4.458278 24 C 6.474842 6.239390 6.877570 4.407891 5.349092 25 H 7.276116 7.000457 7.797037 5.301027 6.244883 26 H 6.551209 6.707401 7.226819 4.971748 5.907546 27 H 7.032276 6.543454 6.977014 4.321701 5.106178 28 Br 7.769770 6.089768 5.598898 3.625508 3.076947 11 12 13 14 15 11 H 0.000000 12 C 2.168557 0.000000 13 C 2.833111 1.447884 0.000000 14 C 2.851019 2.546882 1.510991 0.000000 15 H 3.921737 3.466875 2.169814 1.093011 0.000000 16 H 2.452875 2.918255 2.178518 1.093888 1.777462 17 H 2.858327 2.721758 2.110020 1.099808 1.791456 18 H 3.872813 2.135041 1.086961 2.191048 2.423489 19 H 3.081105 1.097204 2.116931 3.486275 4.275617 20 H 2.506165 2.757966 4.130990 4.725113 5.793988 21 H 3.063822 2.775526 4.149778 5.122941 6.125836 22 H 2.473202 1.244428 2.099604 2.765442 3.679333 23 O 3.378948 2.700135 3.331916 3.589486 4.388601 24 C 4.512352 3.295972 3.603256 3.994879 4.535270 25 H 5.236656 4.240027 4.317856 4.397767 4.769882 26 H 5.242417 3.858878 4.362842 4.985707 5.533122 27 H 4.535624 2.960535 2.925896 3.483504 3.871453 28 Br 4.057578 3.171048 2.346934 3.045962 3.204470 16 17 18 19 20 16 H 0.000000 17 H 1.765971 0.000000 18 H 3.073428 2.679626 0.000000 19 H 3.918136 3.715690 2.383072 0.000000 20 H 4.740561 4.439829 4.829085 2.982990 0.000000 21 H 5.100634 5.197477 4.770637 2.507904 1.757684 22 H 3.306449 2.429737 2.563575 1.881010 2.547779 23 O 4.184358 2.828102 3.613542 3.208691 2.984161 24 C 4.838842 3.305235 3.465156 3.552465 4.125196 25 H 5.271396 3.566789 4.128297 4.604187 5.036991 26 H 5.820445 4.378332 4.115661 3.819117 4.350262 27 H 4.453187 3.040972 2.530653 3.144526 4.522845 28 Br 3.091579 4.069350 2.633218 3.371136 5.628125 21 22 23 24 25 21 H 0.000000 22 H 3.233655 0.000000 23 O 4.179815 1.456397 0.000000 24 C 5.045874 2.197637 1.367079 0.000000 25 H 6.097355 3.131379 2.087455 1.115821 0.000000 26 H 5.150109 2.852577 2.101473 1.120824 1.772413 27 H 5.119258 2.188102 2.075562 1.118415 1.766207 28 Br 4.991184 4.258874 5.620546 5.885210 6.615633 26 27 28 26 H 0.000000 27 H 1.772196 0.000000 28 Br 6.521840 5.092036 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 -2.372885 -0.625611 0.296954 2 6 0 -3.259362 -1.659297 -0.408178 3 6 0 -4.696395 -1.687407 0.123367 4 1 0 -5.297477 -2.452557 -0.381987 5 1 0 -4.716522 -1.904797 1.198827 6 1 0 -5.191805 -0.720081 -0.026909 7 1 0 -3.273024 -1.449216 -1.487506 8 1 0 -2.809624 -2.656773 -0.298755 9 6 0 -0.964392 -0.510764 -0.300160 10 1 0 -0.458780 -1.488687 -0.259942 11 1 0 -1.053791 -0.255393 -1.366100 12 6 0 -0.107951 0.536934 0.417223 13 6 0 1.244176 0.754764 -0.052536 14 6 0 1.464704 1.072715 -1.513141 15 1 0 2.495710 1.375852 -1.712657 16 1 0 1.212422 0.233181 -2.167455 17 1 0 0.782874 1.898134 -1.764871 18 1 0 1.858693 1.341541 0.625362 19 1 0 -0.144194 0.395920 1.504724 20 1 0 -2.855987 0.361668 0.262454 21 1 0 -2.293834 -0.888058 1.363192 22 1 0 -0.649110 1.632125 0.179940 23 8 0 -1.316154 2.884907 -0.146686 24 6 0 -0.588555 3.794123 0.569436 25 1 0 -0.393352 4.749274 0.026630 26 1 0 -1.048981 4.106120 1.542529 27 1 0 0.427496 3.416966 0.845563 28 35 0 2.560642 -1.166492 0.236933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7714240 0.4031534 0.2846769 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 784.3474243071 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.002887 -0.000599 0.003129 Ang= 0.49 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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 151. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1745 504. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 6.86D-15 for 1351 1331. Error on total polarization charges = 0.01238 SCF Done: E(RB3LYP) = -2962.69766717 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212852 0.000328722 -0.000198463 2 6 -0.000035837 -0.000125352 0.000063357 3 6 0.000042823 -0.000254135 -0.000028038 4 1 -0.000003429 0.000067284 0.000028259 5 1 -0.000017390 -0.000051911 0.000032317 6 1 0.000029123 -0.000004593 -0.000069512 7 1 0.000234638 0.000151171 0.000107700 8 1 -0.000276378 0.000106967 0.000022733 9 6 0.000014864 0.000745932 -0.000212254 10 1 0.000154059 0.000004226 -0.000281844 11 1 0.000036493 -0.000061187 -0.000173316 12 6 -0.000910191 0.000748741 0.001062692 13 6 0.000982681 0.001065216 0.000292120 14 6 0.000806088 -0.000164018 0.000880436 15 1 -0.000114197 -0.000037454 0.000566212 16 1 0.000357947 -0.000537676 -0.000642948 17 1 -0.000393028 0.000734945 -0.001554376 18 1 -0.000677368 -0.000160848 -0.000014246 19 1 -0.000340410 -0.000211737 -0.000334333 20 1 -0.000435932 -0.000013029 0.000044459 21 1 0.000203041 0.000151664 0.000041983 22 1 0.000537529 -0.001339111 0.001026778 23 8 0.000049938 -0.000788136 0.003374222 24 6 0.000593316 -0.000202027 -0.001194374 25 1 -0.000502237 0.000330278 0.000427106 26 1 -0.000090008 0.000280202 -0.000142651 27 1 -0.000398760 -0.000460783 -0.002848290 28 35 -0.000060225 -0.000303351 -0.000275729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374222 RMS 0.000680800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463675 RMS 0.000493786 Search for a saddle point. Step number 62 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04910 0.00064 0.00189 0.00196 0.00257 Eigenvalues --- 0.00281 0.00342 0.00460 0.00692 0.00984 Eigenvalues --- 0.01434 0.01937 0.02274 0.02747 0.02804 Eigenvalues --- 0.03228 0.03611 0.03867 0.03965 0.03995 Eigenvalues --- 0.04016 0.04067 0.04188 0.04496 0.04712 Eigenvalues --- 0.04720 0.05000 0.05831 0.06320 0.06817 Eigenvalues --- 0.06886 0.07061 0.07152 0.07308 0.07494 Eigenvalues --- 0.07611 0.08194 0.08611 0.09912 0.10886 Eigenvalues --- 0.11377 0.11718 0.12485 0.12810 0.13408 Eigenvalues --- 0.13485 0.13734 0.13829 0.15297 0.16120 Eigenvalues --- 0.16586 0.18269 0.19946 0.22549 0.22914 Eigenvalues --- 0.26791 0.27324 0.27460 0.27775 0.28403 Eigenvalues --- 0.29398 0.30938 0.31326 0.32105 0.32235 Eigenvalues --- 0.32410 0.32852 0.33231 0.33303 0.33326 Eigenvalues --- 0.33466 0.33515 0.33700 0.33734 0.34475 Eigenvalues --- 0.35182 0.37929 0.40595 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71571 0.46022 0.40068 -0.12040 -0.10257 A35 D61 D63 R26 D52 1 -0.08943 -0.07862 -0.06944 0.06555 -0.06058 RFO step: Lambda0=4.814361521D-07 Lambda=-9.14407737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05678870 RMS(Int)= 0.00281626 Iteration 2 RMS(Cart)= 0.00332153 RMS(Int)= 0.00070241 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00070236 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00070236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 0.00017 0.00000 0.00021 0.00021 2.89806 R2 2.89911 -0.00003 0.00000 -0.00017 -0.00017 2.89894 R3 2.07810 -0.00018 0.00000 -0.00116 -0.00116 2.07693 R4 2.08041 0.00001 0.00000 0.00020 0.00020 2.08061 R5 2.89590 0.00000 0.00000 0.00000 0.00000 2.89591 R6 2.07807 -0.00002 0.00000 -0.00012 -0.00012 2.07795 R7 2.07801 -0.00001 0.00000 0.00011 0.00011 2.07812 R8 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R9 2.07378 0.00001 0.00000 -0.00008 -0.00008 2.07370 R10 2.07331 -0.00000 0.00000 0.00013 0.00013 2.07344 R11 2.08178 -0.00008 0.00000 -0.00043 -0.00043 2.08135 R12 2.07821 -0.00016 0.00000 -0.00073 -0.00073 2.07749 R13 2.89431 -0.00093 0.00000 -0.00273 -0.00273 2.89158 R14 2.73610 -0.00035 0.00000 0.00027 0.00004 2.73615 R15 2.07341 0.00005 0.00000 0.00015 0.00015 2.07357 R16 2.35163 -0.00181 0.00000 -0.02263 -0.02239 2.32924 R17 2.85536 -0.00084 0.00000 -0.00514 -0.00575 2.84961 R18 2.05406 -0.00004 0.00000 0.00014 0.00014 2.05420 R19 4.43506 0.00032 0.00000 0.00084 0.00109 4.43615 R20 2.06549 -0.00025 0.00000 -0.00083 -0.00083 2.06466 R21 2.06715 -0.00034 0.00000 -0.00157 -0.00154 2.06561 R22 2.07834 -0.00002 0.00000 0.00064 0.00045 2.07879 R23 5.84224 -0.00009 0.00000 0.07891 0.07901 5.92125 R24 5.74660 0.00006 0.00000 0.03793 0.03764 5.78425 R25 2.75219 -0.00067 0.00000 0.00603 0.00624 2.75844 R26 2.58340 0.00346 0.00000 0.00679 0.00727 2.59067 R27 2.10860 0.00043 0.00000 0.00260 0.00260 2.11120 R28 2.11805 -0.00002 0.00000 -0.00111 -0.00111 2.11694 R29 2.11350 0.00191 0.00000 0.00969 0.00981 2.12331 A1 1.98474 -0.00004 0.00000 -0.00076 -0.00076 1.98399 A2 1.91431 0.00008 0.00000 0.00221 0.00221 1.91652 A3 1.90303 -0.00001 0.00000 -0.00028 -0.00028 1.90275 A4 1.90066 -0.00002 0.00000 -0.00167 -0.00167 1.89899 A5 1.90592 -0.00003 0.00000 -0.00108 -0.00108 1.90484 A6 1.85038 0.00002 0.00000 0.00175 0.00175 1.85213 A7 1.97682 0.00002 0.00000 0.00014 0.00014 1.97696 A8 1.90681 0.00001 0.00000 0.00026 0.00026 1.90707 A9 1.90633 0.00001 0.00000 -0.00020 -0.00020 1.90613 A10 1.90954 0.00001 0.00000 0.00019 0.00019 1.90973 A11 1.90961 -0.00004 0.00000 -0.00033 -0.00033 1.90929 A12 1.85047 -0.00001 0.00000 -0.00008 -0.00008 1.85039 A13 1.94660 0.00002 0.00000 0.00023 0.00023 1.94683 A14 1.93988 -0.00003 0.00000 -0.00070 -0.00070 1.93918 A15 1.93879 0.00000 0.00000 0.00050 0.00050 1.93929 A16 1.87906 -0.00000 0.00000 0.00029 0.00029 1.87935 A17 1.88032 -0.00000 0.00000 -0.00024 -0.00024 1.88009 A18 1.87612 0.00000 0.00000 -0.00009 -0.00009 1.87603 A19 1.91847 0.00006 0.00000 -0.00043 -0.00043 1.91804 A20 1.89653 0.00006 0.00000 0.00203 0.00203 1.89856 A21 1.96307 -0.00001 0.00000 -0.00205 -0.00206 1.96101 A22 1.85337 0.00008 0.00000 0.00242 0.00242 1.85579 A23 1.91080 -0.00019 0.00000 -0.00145 -0.00146 1.90935 A24 1.91835 0.00001 0.00000 -0.00024 -0.00023 1.91812 A25 2.06365 0.00054 0.00000 0.00293 0.00408 2.06773 A26 1.93677 0.00019 0.00000 0.00227 0.00176 1.93853 A27 1.84371 -0.00079 0.00000 -0.01498 -0.01395 1.82976 A28 1.95170 -0.00057 0.00000 -0.00710 -0.00710 1.94460 A29 1.78425 0.00031 0.00000 0.00814 0.00582 1.79007 A30 1.86266 0.00030 0.00000 0.00968 0.01028 1.87294 A31 2.07325 -0.00028 0.00000 0.00195 0.00132 2.07457 A32 1.98978 0.00079 0.00000 0.00989 0.00941 1.99920 A33 1.93977 -0.00024 0.00000 -0.00908 -0.00734 1.93243 A34 1.98970 -0.00040 0.00000 -0.00495 -0.00444 1.98526 A35 1.78198 0.00043 0.00000 0.00302 0.00222 1.78420 A36 1.61869 -0.00036 0.00000 -0.00435 -0.00442 1.61427 A37 1.95248 0.00053 0.00000 0.00564 0.00513 1.95760 A38 1.96389 -0.00058 0.00000 -0.00632 -0.00581 1.95808 A39 1.86366 -0.00021 0.00000 -0.00123 -0.00270 1.86097 A40 1.89781 -0.00016 0.00000 -0.00252 -0.00241 1.89539 A41 1.91225 -0.00035 0.00000 -0.00836 -0.00705 1.90520 A42 1.87142 0.00078 0.00000 0.01297 0.01312 1.88454 A43 1.35072 0.00038 0.00000 -0.03411 -0.03505 1.31566 A44 1.82432 0.00045 0.00000 0.06952 0.06665 1.89097 A45 3.09621 0.00000 0.00000 -0.01572 -0.01529 3.08092 A46 1.78324 0.00003 0.00000 0.02050 0.02045 1.80369 A47 1.99062 -0.00089 0.00000 -0.00563 -0.00603 1.98459 A48 2.00566 -0.00007 0.00000 -0.00307 -0.00233 2.00333 A49 1.96987 0.00142 0.00000 0.01960 0.01887 1.98874 A50 1.82960 0.00013 0.00000 -0.00051 -0.00054 1.82906 A51 1.82331 -0.00014 0.00000 -0.00760 -0.00667 1.81664 A52 1.82628 -0.00050 0.00000 -0.00426 -0.00476 1.82152 A53 1.63350 -0.00178 0.00000 -0.05134 -0.05101 1.58249 A54 0.77964 -0.00039 0.00000 -0.01485 -0.01491 0.76474 D1 -3.06211 -0.00029 0.00000 -0.07583 -0.07583 -3.13793 D2 -0.92884 -0.00025 0.00000 -0.07529 -0.07529 -1.00413 D3 1.08806 -0.00025 0.00000 -0.07536 -0.07536 1.01270 D4 -0.92930 -0.00027 0.00000 -0.07688 -0.07688 -1.00618 D5 1.20397 -0.00024 0.00000 -0.07635 -0.07635 1.12763 D6 -3.06231 -0.00024 0.00000 -0.07641 -0.07641 -3.13873 D7 1.08981 -0.00021 0.00000 -0.07371 -0.07371 1.01610 D8 -3.06010 -0.00018 0.00000 -0.07318 -0.07318 -3.13328 D9 -1.04321 -0.00017 0.00000 -0.07325 -0.07324 -1.11645 D10 -1.01614 -0.00006 0.00000 -0.00462 -0.00462 -1.02076 D11 1.00518 0.00010 0.00000 -0.00080 -0.00080 1.00438 D12 3.13316 0.00015 0.00000 -0.00103 -0.00103 3.13213 D13 3.12671 -0.00013 0.00000 -0.00571 -0.00571 3.12100 D14 -1.13515 0.00003 0.00000 -0.00190 -0.00190 -1.13705 D15 0.99282 0.00008 0.00000 -0.00212 -0.00213 0.99070 D16 1.11353 -0.00013 0.00000 -0.00629 -0.00629 1.10724 D17 3.13485 0.00003 0.00000 -0.00248 -0.00248 3.13238 D18 -1.02036 0.00008 0.00000 -0.00270 -0.00270 -1.02306 D19 -3.11634 -0.00002 0.00000 -0.01772 -0.01772 -3.13406 D20 -1.01925 -0.00003 0.00000 -0.01767 -0.01767 -1.03692 D21 1.06889 -0.00004 0.00000 -0.01792 -0.01792 1.05097 D22 1.03510 -0.00006 0.00000 -0.01829 -0.01829 1.01680 D23 3.13218 -0.00006 0.00000 -0.01824 -0.01824 3.11394 D24 -1.06286 -0.00007 0.00000 -0.01849 -0.01849 -1.08135 D25 -0.98515 -0.00003 0.00000 -0.01812 -0.01812 -1.00327 D26 1.11193 -0.00004 0.00000 -0.01807 -0.01807 1.09387 D27 -3.08311 -0.00005 0.00000 -0.01831 -0.01831 -3.10142 D28 -3.13393 -0.00010 0.00000 0.00601 0.00674 -3.12719 D29 0.86065 0.00003 0.00000 0.01140 0.01155 0.87220 D30 -1.15160 0.00003 0.00000 0.00722 0.00635 -1.14525 D31 1.01104 -0.00003 0.00000 0.00900 0.00973 1.02077 D32 -1.27756 0.00010 0.00000 0.01439 0.01453 -1.26303 D33 2.99337 0.00010 0.00000 0.01021 0.00934 3.00271 D34 -1.01838 -0.00002 0.00000 0.00706 0.00779 -1.01060 D35 2.97620 0.00011 0.00000 0.01245 0.01259 2.98879 D36 0.96395 0.00010 0.00000 0.00826 0.00739 0.97134 D37 0.94048 -0.00014 0.00000 0.00366 0.00384 0.94432 D38 -2.91961 -0.00014 0.00000 0.01092 0.01063 -2.90899 D39 -1.11838 -0.00031 0.00000 0.00567 0.00593 -1.11245 D40 -3.06085 0.00008 0.00000 0.00251 0.00304 -3.05780 D41 -0.63775 0.00008 0.00000 0.00976 0.00983 -0.62792 D42 1.16348 -0.00009 0.00000 0.00451 0.00514 1.16861 D43 -1.07422 0.00036 0.00000 0.01508 0.01504 -1.05918 D44 1.34887 0.00036 0.00000 0.02234 0.02183 1.37070 D45 -3.13308 0.00019 0.00000 0.01709 0.01714 -3.11595 D46 -0.27908 -0.00008 0.00000 0.03918 0.03950 -0.23958 D47 1.89023 0.00032 0.00000 0.03967 0.04059 1.93082 D48 -2.34156 -0.00005 0.00000 0.03929 0.03949 -2.30207 D49 2.97785 0.00047 0.00000 0.08336 0.08229 3.06013 D50 -1.16275 0.00023 0.00000 0.07959 0.07863 -1.08412 D51 0.88588 0.00073 0.00000 0.09110 0.08967 0.97556 D52 0.55472 0.00002 0.00000 0.07032 0.07017 0.62490 D53 2.69731 -0.00023 0.00000 0.06655 0.06652 2.76382 D54 -1.53724 0.00027 0.00000 0.07807 0.07756 -1.45968 D55 -1.16568 0.00033 0.00000 0.07519 0.07536 -1.09032 D56 0.97690 0.00008 0.00000 0.07142 0.07170 1.04861 D57 3.02554 0.00058 0.00000 0.08293 0.08275 3.10829 D58 1.83254 -0.00043 0.00000 -0.02237 -0.02187 1.81066 D59 -0.39553 -0.00023 0.00000 -0.02154 -0.02076 -0.41629 D60 -2.40723 0.00021 0.00000 -0.01576 -0.01536 -2.42258 D61 -0.68204 0.00003 0.00000 -0.03402 -0.03327 -0.71530 D62 1.49096 0.00019 0.00000 -0.03301 -0.03247 1.45848 D63 -2.72607 0.00012 0.00000 -0.03708 -0.03487 -2.76094 D64 0.49818 0.00036 0.00000 -0.08961 -0.09112 0.40706 D65 -1.61951 0.00004 0.00000 -0.09091 -0.09169 -1.71120 D66 2.60690 -0.00002 0.00000 -0.09075 -0.09239 2.51451 D67 0.56244 0.00015 0.00000 0.03627 0.03609 0.59853 D68 -2.66191 0.00137 0.00000 0.07405 0.07749 -2.58442 D69 -2.92954 0.00026 0.00000 -0.04121 -0.03947 -2.96901 D70 2.43577 -0.00010 0.00000 -0.08100 -0.08230 2.35347 D71 -1.73401 -0.00070 0.00000 -0.08872 -0.08974 -1.82375 D72 0.35843 -0.00032 0.00000 -0.08148 -0.08310 0.27532 D73 0.62829 -0.00001 0.00000 0.07772 0.07630 0.70459 D74 -1.54373 0.00034 0.00000 0.07814 0.07707 -1.46666 D75 2.82113 0.00043 0.00000 0.08309 0.08184 2.90297 Item Value Threshold Converged? Maximum Force 0.003464 0.000015 NO RMS Force 0.000494 0.000010 NO Maximum Displacement 0.242517 0.000060 NO RMS Displacement 0.056342 0.000040 NO Predicted change in Energy=-5.529006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030863 0.118891 0.141454 2 6 0 0.069005 -0.307387 1.611219 3 6 0 1.497047 -0.245868 2.163769 4 1 0 1.537003 -0.563145 3.212519 5 1 0 2.170201 -0.897613 1.592560 6 1 0 1.898949 0.773552 2.107707 7 1 0 -0.586380 0.332265 2.219862 8 1 0 -0.320357 -1.330219 1.718630 9 6 0 -1.457571 0.065626 -0.419774 10 1 0 -1.858294 -0.956238 -0.328622 11 1 0 -2.104182 0.707240 0.195705 12 6 0 -1.524489 0.509125 -1.882720 13 6 0 -2.814347 0.527007 -2.540279 14 6 0 -3.944205 1.298282 -1.905877 15 1 0 -4.840031 1.306208 -2.531290 16 1 0 -4.210107 0.905770 -0.920970 17 1 0 -3.586264 2.330172 -1.774788 18 1 0 -2.768571 0.627689 -3.621673 19 1 0 -0.773311 -0.013589 -2.488144 20 1 0 0.358772 1.139655 0.022414 21 1 0 0.620130 -0.529475 -0.465221 22 1 0 -1.215883 1.702318 -1.865255 23 8 0 -0.861691 3.114232 -1.756749 24 6 0 -0.827858 3.533141 -3.061664 25 1 0 -1.344319 4.508727 -3.233795 26 1 0 0.200469 3.675614 -3.482588 27 1 0 -1.327935 2.828524 -3.779945 28 35 0 -3.706886 -1.639884 -2.677260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533590 0.000000 3 C 2.560726 1.532449 0.000000 4 H 3.514942 2.187371 1.096420 0.000000 5 H 2.825540 2.182600 1.097355 1.771179 0.000000 6 H 2.831767 2.182573 1.097217 1.771546 1.769675 7 H 2.161922 1.099604 2.162881 2.509160 3.082994 8 H 2.161298 1.099693 2.162619 2.503975 2.530992 9 C 1.534050 2.567977 3.937194 4.749356 4.258879 10 H 2.171722 2.810422 4.239687 4.921609 4.463535 11 H 2.155864 2.784940 4.213139 4.896251 4.774632 12 C 2.545679 3.926007 5.106248 6.040195 5.263765 13 C 3.886648 5.122975 6.427560 7.295023 6.629904 14 C 4.571299 5.572612 6.968045 7.727001 7.378820 15 H 5.628622 6.622893 8.038102 8.783643 8.426526 16 H 4.383378 5.118060 6.588892 7.229987 7.090724 17 H 4.604631 5.637620 6.927357 7.713130 7.409084 18 H 4.681350 6.025725 7.240852 8.164694 7.342087 19 H 2.735610 4.195306 5.181580 6.175526 5.108611 20 H 1.099066 2.168455 2.792982 3.803226 3.145965 21 H 1.101011 2.159784 2.785858 3.790457 2.602443 22 H 2.817516 4.216127 5.233398 6.204393 5.493787 23 O 3.642186 4.890489 5.676652 6.631023 6.041949 24 C 4.748923 6.114725 6.855017 7.857322 7.090963 25 H 5.691057 6.976145 7.733902 8.693726 8.054444 26 H 5.083057 6.467492 6.995748 8.036035 7.109950 27 H 4.939825 6.391403 7.263618 8.282864 7.415178 28 Br 4.954955 5.867193 7.242911 7.959097 7.302224 6 7 8 9 10 6 H 0.000000 7 H 2.526692 0.000000 8 H 3.082621 1.756660 0.000000 9 C 4.260932 2.792444 2.795427 0.000000 10 H 4.800494 3.126143 2.587731 1.101405 0.000000 11 H 4.436801 2.557643 3.106859 1.099358 1.761402 12 C 5.264348 4.212186 4.219341 1.530157 2.161929 13 C 6.624177 5.259344 5.273289 2.559347 2.829396 14 C 7.108210 5.406469 5.760065 3.148221 3.452770 15 H 8.198650 6.451012 6.740922 4.175953 4.342945 16 H 6.819892 4.829609 5.205506 2.921214 3.057610 17 H 6.898144 5.380350 6.022340 3.390511 3.984692 18 H 7.391401 6.242816 6.192413 3.505252 3.765848 19 H 5.374236 4.724392 4.431211 2.180056 2.594092 20 H 2.618134 2.524672 3.072237 2.155962 3.071054 21 H 3.154872 3.067236 2.508967 2.161725 2.518605 22 H 5.133148 4.354480 4.779380 2.196950 3.137172 23 O 5.294708 4.860923 5.667843 3.381800 4.427357 24 C 6.463220 6.180489 6.838205 4.404519 5.355917 25 H 7.280244 6.910838 7.724526 5.260483 6.210478 26 H 6.523664 6.656955 7.237561 5.016168 5.969929 27 H 7.021405 6.540557 6.967401 4.352144 5.149498 28 Br 7.755383 6.132595 5.557726 3.614474 3.066067 11 12 13 14 15 11 H 0.000000 12 C 2.166829 0.000000 13 C 2.832389 1.447908 0.000000 14 C 2.855112 2.545257 1.507949 0.000000 15 H 3.908982 3.471139 2.170399 1.092569 0.000000 16 H 2.391924 2.880076 2.171122 1.093075 1.774905 17 H 2.951833 2.752959 2.105525 1.100047 1.786821 18 H 3.875579 2.141437 1.087034 2.185352 2.437268 19 H 3.081210 1.097285 2.112058 3.480605 4.275739 20 H 2.506622 2.752049 4.124490 4.717953 5.794541 21 H 3.064011 2.772613 4.149416 5.123412 6.119783 22 H 2.454956 1.232579 2.095733 2.758376 3.706070 23 O 3.339082 2.691051 3.334744 3.580756 4.438024 24 C 4.497241 3.319620 3.640717 4.005254 4.619314 25 H 5.175921 4.225480 4.300702 4.339324 4.792666 26 H 5.258564 3.944833 4.459909 5.031505 5.650283 27 H 4.572548 3.002950 3.007187 3.563515 4.026339 28 Br 4.041235 3.164236 2.347510 3.046994 3.159871 16 17 18 19 20 16 H 0.000000 17 H 1.774009 0.000000 18 H 3.073948 2.641601 0.000000 19 H 3.887522 3.730254 2.382685 0.000000 20 H 4.671117 4.495617 4.829259 2.985713 0.000000 21 H 5.059529 5.252266 4.773417 2.509987 1.758435 22 H 3.239065 2.453791 2.578889 1.878349 2.521789 23 O 4.097282 2.835203 3.646509 3.213411 2.924706 24 C 4.788033 3.272917 3.538591 3.593215 4.080246 25 H 5.152009 3.449800 4.152276 4.618807 4.985384 26 H 5.804059 4.366479 4.257275 3.943017 4.329109 27 H 4.491953 3.060892 2.635177 3.170798 4.489453 28 Br 3.133392 4.073125 2.629493 3.359533 5.616373 21 22 23 24 25 21 H 0.000000 22 H 3.211221 0.000000 23 O 4.140101 1.459701 0.000000 24 C 5.034187 2.221232 1.370924 0.000000 25 H 6.075158 3.124953 2.087872 1.117196 0.000000 26 H 5.192629 2.918170 2.102820 1.120237 1.772665 27 H 5.104753 2.224170 2.095789 1.123605 1.766813 28 Br 4.984896 4.246735 5.616413 5.932685 6.610360 26 27 28 26 H 0.000000 27 H 1.772569 0.000000 28 Br 6.646088 5.180925 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 -2.361930 -0.626802 0.278145 2 6 0 -3.242553 -1.654178 -0.443588 3 6 0 -4.652682 -1.763634 0.146289 4 1 0 -5.254614 -2.510207 -0.385165 5 1 0 -4.617215 -2.055440 1.203541 6 1 0 -5.181637 -0.804192 0.086601 7 1 0 -3.311296 -1.388786 -1.508470 8 1 0 -2.754036 -2.638732 -0.407130 9 6 0 -0.949528 -0.506038 -0.308240 10 1 0 -0.442753 -1.483158 -0.269387 11 1 0 -1.029508 -0.241428 -1.372275 12 6 0 -0.101901 0.535576 0.425211 13 6 0 1.251572 0.770412 -0.032393 14 6 0 1.480195 1.115378 -1.482441 15 1 0 2.526986 1.349267 -1.690368 16 1 0 1.162553 0.312568 -2.152824 17 1 0 0.863084 2.000516 -1.696472 18 1 0 1.868183 1.342535 0.656163 19 1 0 -0.136343 0.378765 1.510687 20 1 0 -2.842823 0.361074 0.250078 21 1 0 -2.288894 -0.901109 1.341934 22 1 0 -0.654267 1.612607 0.192512 23 8 0 -1.354800 2.847499 -0.146638 24 6 0 -0.673529 3.802728 0.562475 25 1 0 -0.444261 4.722648 -0.028550 26 1 0 -1.202421 4.174782 1.477231 27 1 0 0.329005 3.462694 0.939026 28 35 0 2.564308 -1.157573 0.232949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7707367 0.4045598 0.2849173 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 784.6833764362 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002144 0.000936 -0.005181 Ang= -0.65 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 5.58D-15 for 1744 499. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1353 1022. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69817205 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002700 -0.000042751 0.000019450 2 6 0.000016508 0.000010727 -0.000045625 3 6 0.000006956 -0.000028052 -0.000025664 4 1 -0.000011701 0.000043556 0.000014440 5 1 -0.000004622 -0.000008222 0.000028573 6 1 0.000009536 0.000009456 -0.000017379 7 1 0.000047444 0.000057172 0.000024276 8 1 -0.000072294 0.000025655 -0.000014581 9 6 -0.000127668 -0.000190612 0.000019500 10 1 -0.000009044 -0.000022746 0.000044335 11 1 0.000059551 -0.000017687 0.000000660 12 6 -0.000857174 -0.000433471 -0.000331617 13 6 -0.000053430 -0.000415691 0.000067678 14 6 -0.000168051 0.000122167 -0.000041544 15 1 -0.000000045 -0.000225499 -0.000083666 16 1 0.000206624 0.000279046 0.000181476 17 1 -0.000232832 0.000009102 0.000176479 18 1 0.000279747 0.000122004 0.000031579 19 1 0.000102524 0.000007187 0.000155753 20 1 -0.000078279 0.000076103 -0.000013370 21 1 0.000083526 0.000057226 0.000025395 22 1 0.000978690 0.000367102 -0.000412405 23 8 -0.000312607 0.000385289 -0.000449477 24 6 -0.000157212 0.000051910 0.000037642 25 1 -0.000010014 -0.000071982 -0.000034962 26 1 -0.000022814 0.000018749 0.000005296 27 1 0.000469741 -0.000142805 0.000728081 28 35 -0.000145762 -0.000042934 -0.000090324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978690 RMS 0.000227236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830723 RMS 0.000156287 Search for a saddle point. Step number 63 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04907 0.00058 0.00170 0.00218 0.00261 Eigenvalues --- 0.00275 0.00344 0.00458 0.00684 0.01003 Eigenvalues --- 0.01443 0.01916 0.02290 0.02745 0.02804 Eigenvalues --- 0.03226 0.03607 0.03851 0.03966 0.03995 Eigenvalues --- 0.04014 0.04069 0.04200 0.04547 0.04712 Eigenvalues --- 0.04720 0.05017 0.05849 0.06335 0.06833 Eigenvalues --- 0.06891 0.07067 0.07169 0.07307 0.07488 Eigenvalues --- 0.07601 0.08203 0.08626 0.09913 0.10889 Eigenvalues --- 0.11407 0.11732 0.12485 0.12809 0.13404 Eigenvalues --- 0.13481 0.13712 0.13815 0.15252 0.16120 Eigenvalues --- 0.16592 0.18283 0.19948 0.22527 0.22883 Eigenvalues --- 0.26784 0.27329 0.27493 0.27775 0.28402 Eigenvalues --- 0.29396 0.30936 0.31246 0.32104 0.32234 Eigenvalues --- 0.32409 0.32854 0.33231 0.33302 0.33326 Eigenvalues --- 0.33464 0.33515 0.33684 0.33701 0.34475 Eigenvalues --- 0.35181 0.37888 0.40651 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71610 -0.45886 -0.39935 0.11978 0.10324 A35 D61 D63 R26 D52 1 0.08990 0.08104 0.07246 -0.06488 0.06087 RFO step: Lambda0=5.936614094D-07 Lambda=-1.73697652D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03045872 RMS(Int)= 0.00122045 Iteration 2 RMS(Cart)= 0.00099434 RMS(Int)= 0.00025579 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00025578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 -0.00010 0.00000 -0.00081 -0.00081 2.89726 R2 2.89894 0.00001 0.00000 0.00049 0.00049 2.89943 R3 2.07693 0.00004 0.00000 -0.00005 -0.00005 2.07688 R4 2.08061 0.00001 0.00000 0.00021 0.00021 2.08082 R5 2.89591 0.00001 0.00000 0.00006 0.00006 2.89597 R6 2.07795 0.00001 0.00000 0.00004 0.00004 2.07799 R7 2.07812 0.00001 0.00000 0.00013 0.00013 2.07825 R8 2.07193 -0.00000 0.00000 -0.00001 -0.00001 2.07193 R9 2.07370 0.00000 0.00000 -0.00004 -0.00004 2.07366 R10 2.07344 0.00000 0.00000 0.00008 0.00008 2.07352 R11 2.08135 0.00003 0.00000 -0.00000 -0.00000 2.08135 R12 2.07749 -0.00005 0.00000 -0.00014 -0.00014 2.07735 R13 2.89158 0.00001 0.00000 0.00057 0.00057 2.89215 R14 2.73615 -0.00022 0.00000 -0.00035 -0.00028 2.73587 R15 2.07357 -0.00002 0.00000 0.00010 0.00010 2.07367 R16 2.32924 0.00083 0.00000 0.00676 0.00689 2.33612 R17 2.84961 0.00019 0.00000 0.00070 0.00036 2.84997 R18 2.05420 -0.00001 0.00000 0.00029 0.00029 2.05449 R19 4.43615 0.00001 0.00000 -0.00939 -0.00920 4.42695 R20 2.06466 0.00004 0.00000 -0.00026 -0.00026 2.06440 R21 2.06561 -0.00002 0.00000 -0.00001 0.00015 2.06576 R22 2.07879 0.00002 0.00000 0.00062 0.00049 2.07928 R23 5.92125 0.00010 0.00000 0.07583 0.07578 5.99703 R24 5.78425 0.00011 0.00000 0.06731 0.06730 5.85154 R25 2.75844 0.00025 0.00000 0.01131 0.01145 2.76988 R26 2.59067 -0.00070 0.00000 -0.00160 -0.00163 2.58904 R27 2.11120 -0.00004 0.00000 0.00065 0.00065 2.11185 R28 2.11694 -0.00003 0.00000 -0.00026 -0.00026 2.11668 R29 2.12331 -0.00047 0.00000 -0.00257 -0.00271 2.12059 A1 1.98399 0.00012 0.00000 0.00160 0.00160 1.98559 A2 1.91652 -0.00002 0.00000 0.00052 0.00052 1.91704 A3 1.90275 -0.00004 0.00000 0.00012 0.00011 1.90287 A4 1.89899 -0.00007 0.00000 -0.00219 -0.00219 1.89680 A5 1.90484 -0.00001 0.00000 0.00004 0.00004 1.90488 A6 1.85213 0.00001 0.00000 -0.00021 -0.00021 1.85192 A7 1.97696 -0.00005 0.00000 -0.00057 -0.00057 1.97639 A8 1.90707 0.00001 0.00000 -0.00006 -0.00006 1.90701 A9 1.90613 0.00001 0.00000 0.00035 0.00035 1.90648 A10 1.90973 0.00001 0.00000 -0.00010 -0.00010 1.90963 A11 1.90929 0.00003 0.00000 0.00025 0.00025 1.90953 A12 1.85039 -0.00000 0.00000 0.00017 0.00017 1.85056 A13 1.94683 -0.00000 0.00000 0.00015 0.00015 1.94698 A14 1.93918 0.00000 0.00000 -0.00009 -0.00009 1.93909 A15 1.93929 0.00001 0.00000 0.00003 0.00003 1.93932 A16 1.87935 -0.00000 0.00000 0.00014 0.00014 1.87949 A17 1.88009 -0.00000 0.00000 -0.00017 -0.00017 1.87992 A18 1.87603 -0.00001 0.00000 -0.00007 -0.00007 1.87597 A19 1.91804 0.00012 0.00000 0.00088 0.00088 1.91892 A20 1.89856 0.00008 0.00000 -0.00015 -0.00015 1.89842 A21 1.96101 -0.00040 0.00000 -0.00434 -0.00434 1.95667 A22 1.85579 -0.00006 0.00000 0.00068 0.00068 1.85647 A23 1.90935 0.00015 0.00000 0.00225 0.00225 1.91159 A24 1.91812 0.00013 0.00000 0.00094 0.00094 1.91906 A25 2.06773 0.00010 0.00000 0.00217 0.00246 2.07020 A26 1.93853 -0.00018 0.00000 -0.00566 -0.00577 1.93276 A27 1.82976 -0.00000 0.00000 -0.00142 -0.00135 1.82841 A28 1.94460 0.00012 0.00000 0.00083 0.00079 1.94539 A29 1.79007 -0.00004 0.00000 0.00380 0.00335 1.79342 A30 1.87294 0.00000 0.00000 0.00100 0.00121 1.87415 A31 2.07457 0.00004 0.00000 0.00072 0.00040 2.07497 A32 1.99920 -0.00022 0.00000 -0.00472 -0.00480 1.99439 A33 1.93243 0.00018 0.00000 0.00161 0.00221 1.93464 A34 1.98526 0.00012 0.00000 -0.00253 -0.00232 1.98295 A35 1.78420 -0.00013 0.00000 0.00284 0.00256 1.78676 A36 1.61427 0.00006 0.00000 0.00475 0.00468 1.61894 A37 1.95760 -0.00024 0.00000 -0.00295 -0.00306 1.95454 A38 1.95808 0.00013 0.00000 0.00165 0.00170 1.95978 A39 1.86097 0.00014 0.00000 0.00194 0.00139 1.86235 A40 1.89539 0.00010 0.00000 0.00323 0.00330 1.89869 A41 1.90520 0.00010 0.00000 0.00235 0.00270 1.90790 A42 1.88454 -0.00023 0.00000 -0.00642 -0.00620 1.87833 A43 1.31566 -0.00012 0.00000 -0.03541 -0.03568 1.27999 A44 1.89097 0.00005 0.00000 0.01775 0.01624 1.90721 A45 3.08092 -0.00052 0.00000 -0.01260 -0.01282 3.06810 A46 1.80369 -0.00033 0.00000 -0.01272 -0.01282 1.79088 A47 1.98459 0.00019 0.00000 0.00152 0.00141 1.98600 A48 2.00333 0.00006 0.00000 0.00275 0.00309 2.00642 A49 1.98874 -0.00046 0.00000 -0.00728 -0.00778 1.98095 A50 1.82906 -0.00001 0.00000 -0.00014 -0.00015 1.82890 A51 1.81664 0.00015 0.00000 0.00382 0.00418 1.82082 A52 1.82152 0.00010 0.00000 -0.00022 -0.00027 1.82125 A53 1.58249 0.00028 0.00000 -0.01785 -0.01789 1.56461 A54 0.76474 0.00006 0.00000 -0.01063 -0.01078 0.75396 D1 -3.13793 -0.00003 0.00000 -0.03048 -0.03048 3.11477 D2 -1.00413 -0.00004 0.00000 -0.03104 -0.03104 -1.03517 D3 1.01270 -0.00003 0.00000 -0.03067 -0.03067 0.98203 D4 -1.00618 -0.00005 0.00000 -0.03181 -0.03181 -1.03799 D5 1.12763 -0.00005 0.00000 -0.03237 -0.03237 1.09526 D6 -3.13873 -0.00005 0.00000 -0.03200 -0.03200 3.11246 D7 1.01610 -0.00006 0.00000 -0.03171 -0.03171 0.98438 D8 -3.13328 -0.00007 0.00000 -0.03227 -0.03227 3.11763 D9 -1.11645 -0.00007 0.00000 -0.03190 -0.03190 -1.14835 D10 -1.02076 -0.00002 0.00000 -0.00357 -0.00357 -1.02433 D11 1.00438 0.00002 0.00000 -0.00235 -0.00235 1.00203 D12 3.13213 -0.00002 0.00000 -0.00410 -0.00410 3.12802 D13 3.12100 -0.00003 0.00000 -0.00372 -0.00372 3.11728 D14 -1.13705 0.00001 0.00000 -0.00250 -0.00250 -1.13955 D15 0.99070 -0.00003 0.00000 -0.00425 -0.00425 0.98645 D16 1.10724 -0.00000 0.00000 -0.00229 -0.00229 1.10494 D17 3.13238 0.00004 0.00000 -0.00107 -0.00108 3.13130 D18 -1.02306 -0.00001 0.00000 -0.00283 -0.00283 -1.02589 D19 -3.13406 -0.00002 0.00000 -0.01265 -0.01265 3.13647 D20 -1.03692 -0.00002 0.00000 -0.01244 -0.01244 -1.04936 D21 1.05097 -0.00002 0.00000 -0.01256 -0.01256 1.03841 D22 1.01680 -0.00001 0.00000 -0.01211 -0.01211 1.00469 D23 3.11394 -0.00001 0.00000 -0.01190 -0.01190 3.10204 D24 -1.08135 -0.00001 0.00000 -0.01203 -0.01203 -1.09337 D25 -1.00327 -0.00003 0.00000 -0.01241 -0.01241 -1.01568 D26 1.09387 -0.00003 0.00000 -0.01220 -0.01220 1.08167 D27 -3.10142 -0.00003 0.00000 -0.01232 -0.01232 -3.11374 D28 -3.12719 0.00006 0.00000 0.00535 0.00550 -3.12168 D29 0.87220 -0.00003 0.00000 0.00793 0.00797 0.88017 D30 -1.14525 0.00005 0.00000 0.01024 0.01004 -1.13520 D31 1.02077 0.00007 0.00000 0.00557 0.00572 1.02650 D32 -1.26303 -0.00002 0.00000 0.00814 0.00819 -1.25484 D33 3.00271 0.00006 0.00000 0.01046 0.01026 3.01298 D34 -1.01060 -0.00002 0.00000 0.00291 0.00306 -1.00754 D35 2.98879 -0.00011 0.00000 0.00548 0.00553 2.99432 D36 0.97134 -0.00002 0.00000 0.00780 0.00760 0.97894 D37 0.94432 0.00005 0.00000 0.00742 0.00747 0.95179 D38 -2.90899 -0.00001 0.00000 -0.00255 -0.00258 -2.91157 D39 -1.11245 0.00005 0.00000 0.00174 0.00190 -1.11055 D40 -3.05780 -0.00000 0.00000 0.00191 0.00204 -3.05576 D41 -0.62792 -0.00006 0.00000 -0.00806 -0.00801 -0.63594 D42 1.16861 0.00001 0.00000 -0.00376 -0.00353 1.16508 D43 -1.05918 0.00003 0.00000 0.00544 0.00556 -1.05361 D44 1.37070 -0.00002 0.00000 -0.00452 -0.00449 1.36621 D45 -3.11595 0.00004 0.00000 -0.00023 -0.00001 -3.11595 D46 -0.23958 -0.00021 0.00000 0.02719 0.02735 -0.21223 D47 1.93082 -0.00013 0.00000 0.03079 0.03111 1.96193 D48 -2.30207 -0.00001 0.00000 0.03392 0.03407 -2.26800 D49 3.06013 -0.00010 0.00000 0.05098 0.05080 3.11093 D50 -1.08412 -0.00005 0.00000 0.05424 0.05410 -1.03002 D51 0.97556 -0.00017 0.00000 0.04856 0.04837 1.02393 D52 0.62490 0.00009 0.00000 0.06172 0.06176 0.68665 D53 2.76382 0.00014 0.00000 0.06499 0.06506 2.82889 D54 -1.45968 0.00002 0.00000 0.05931 0.05933 -1.40035 D55 -1.09032 0.00005 0.00000 0.05573 0.05592 -1.03440 D56 1.04861 0.00010 0.00000 0.05899 0.05923 1.10784 D57 3.10829 -0.00002 0.00000 0.05332 0.05350 -3.12140 D58 1.81066 0.00010 0.00000 -0.01033 -0.01002 1.80064 D59 -0.41629 0.00004 0.00000 -0.01395 -0.01342 -0.42971 D60 -2.42258 -0.00008 0.00000 -0.01298 -0.01264 -2.43522 D61 -0.71530 -0.00009 0.00000 -0.02402 -0.02352 -0.73882 D62 1.45848 -0.00024 0.00000 -0.02431 -0.02387 1.43462 D63 -2.76094 -0.00019 0.00000 -0.02332 -0.02231 -2.78325 D64 0.40706 -0.00037 0.00000 -0.07570 -0.07589 0.33116 D65 -1.71120 -0.00022 0.00000 -0.07463 -0.07456 -1.78576 D66 2.51451 -0.00026 0.00000 -0.07614 -0.07646 2.43804 D67 0.59853 0.00003 0.00000 0.02756 0.02760 0.62613 D68 -2.58442 -0.00041 0.00000 0.01844 0.01953 -2.56489 D69 -2.96901 -0.00028 0.00000 -0.05591 -0.05518 -3.02420 D70 2.35347 -0.00016 0.00000 -0.05054 -0.05101 2.30246 D71 -1.82375 0.00002 0.00000 -0.04738 -0.04765 -1.87140 D72 0.27532 -0.00016 0.00000 -0.05130 -0.05178 0.22354 D73 0.70459 0.00015 0.00000 0.04219 0.04164 0.74624 D74 -1.46666 0.00009 0.00000 0.04201 0.04166 -1.42501 D75 2.90297 0.00001 0.00000 0.04086 0.04041 2.94338 Item Value Threshold Converged? Maximum Force 0.000831 0.000015 NO RMS Force 0.000156 0.000010 NO Maximum Displacement 0.164440 0.000060 NO RMS Displacement 0.030264 0.000040 NO Predicted change in Energy=-9.425314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039955 0.130685 0.139397 2 6 0 0.069739 -0.289518 1.609766 3 6 0 1.505535 -0.251143 2.144104 4 1 0 1.551386 -0.551220 3.197661 5 1 0 2.156651 -0.927618 1.576146 6 1 0 1.929677 0.757780 2.065616 7 1 0 -0.566002 0.365695 2.222716 8 1 0 -0.337134 -1.304405 1.727837 9 6 0 -1.467424 0.060898 -0.418789 10 1 0 -1.856816 -0.965321 -0.327460 11 1 0 -2.119705 0.695733 0.197602 12 6 0 -1.536348 0.505893 -1.881506 13 6 0 -2.824439 0.518843 -2.542313 14 6 0 -3.957329 1.291889 -1.915059 15 1 0 -4.865352 1.250821 -2.521046 16 1 0 -4.190839 0.940285 -0.906678 17 1 0 -3.620806 2.336332 -1.834030 18 1 0 -2.771210 0.624157 -3.623079 19 1 0 -0.781889 -0.017056 -2.482728 20 1 0 0.336777 1.155652 0.015306 21 1 0 0.616855 -0.511766 -0.467502 22 1 0 -1.227825 1.702830 -1.861448 23 8 0 -0.872991 3.118955 -1.730572 24 6 0 -0.804318 3.531889 -3.035118 25 1 0 -1.358140 4.481285 -3.237179 26 1 0 0.231689 3.718203 -3.417994 27 1 0 -1.240917 2.795875 -3.761017 28 35 0 -3.710837 -1.645034 -2.683407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533164 0.000000 3 C 2.559918 1.532481 0.000000 4 H 3.514305 2.187505 1.096417 0.000000 5 H 2.830076 2.182545 1.097336 1.771252 0.000000 6 H 2.825424 2.182660 1.097262 1.771472 1.769651 7 H 2.161521 1.099626 2.162853 2.504912 3.082783 8 H 2.161236 1.099764 2.162884 2.508820 2.526646 9 C 1.534311 2.569182 3.937547 4.750433 4.253334 10 H 2.172595 2.814457 4.233684 4.920752 4.442190 11 H 2.155928 2.785425 4.222299 4.902260 4.777329 12 C 2.542444 3.924433 5.102126 6.037344 5.258189 13 C 3.885304 5.125376 6.426823 7.296587 6.623082 14 C 4.573292 5.580548 6.978583 7.738404 7.382105 15 H 5.622910 6.617505 8.037892 8.782111 8.416715 16 H 4.356554 5.098767 6.570802 7.214106 7.067114 17 H 4.645620 5.689898 6.985696 7.772222 7.460675 18 H 4.675414 6.023991 7.233056 8.160199 7.329649 19 H 2.729071 4.189035 5.166689 6.164116 5.092995 20 H 1.099037 2.168439 2.806572 3.809995 3.176188 21 H 1.101122 2.159578 2.770949 3.782635 2.592373 22 H 2.808211 4.207428 5.228165 6.196719 5.494632 23 O 3.622222 4.864596 5.659334 6.605700 6.040519 24 C 4.714868 6.077999 6.816971 7.814643 7.065288 25 H 5.662738 6.949265 7.717170 8.671714 8.048483 26 H 5.059556 6.431674 6.950922 7.983512 7.087352 27 H 4.874297 6.331096 7.190116 8.211163 7.341197 28 Br 4.959514 5.878904 7.242812 7.967081 7.286006 6 7 8 9 10 6 H 0.000000 7 H 2.531171 0.000000 8 H 3.083040 1.756850 0.000000 9 C 4.265936 2.807670 2.783812 0.000000 10 H 4.799315 3.152967 2.578499 1.101404 0.000000 11 H 4.459912 2.573714 3.085406 1.099284 1.761789 12 C 5.258949 4.219700 4.212202 1.530461 2.163846 13 C 6.625083 5.275367 5.267362 2.561359 2.836303 14 C 7.126562 5.429559 5.754758 3.154963 3.468086 15 H 8.212976 6.463059 6.714681 4.169090 4.332942 16 H 6.806508 4.823142 5.179801 2.903161 3.068304 17 H 6.964691 5.447240 6.060063 3.437668 4.035137 18 H 7.380884 6.253244 6.186791 3.504938 3.771427 19 H 5.351672 4.725919 4.425373 2.176207 2.588408 20 H 2.626671 2.512309 3.072262 2.154546 3.070483 21 H 3.122809 3.066980 2.521485 2.162068 2.518804 22 H 5.126867 4.348141 4.766524 2.198775 3.141302 23 O 5.276471 4.827336 5.640377 3.380213 4.429215 24 C 6.417780 6.142182 6.803950 4.396893 5.353883 25 H 7.265939 6.883024 7.692077 5.243576 6.195213 26 H 6.458889 6.610085 7.213163 5.025743 5.987375 27 H 6.939463 6.493562 6.910617 4.324568 5.129839 28 Br 7.755136 6.164662 5.563899 3.615466 3.074068 11 12 13 14 15 11 H 0.000000 12 C 2.167726 0.000000 13 C 2.834621 1.447762 0.000000 14 C 2.862796 2.545597 1.508140 0.000000 15 H 3.903556 3.470763 2.168310 1.092434 0.000000 16 H 2.359838 2.860998 2.172548 1.093154 1.776959 17 H 3.012042 2.774478 2.106925 1.100306 1.788637 18 H 3.876492 2.138211 1.087189 2.184051 2.447982 19 H 3.079284 1.097338 2.112522 3.481236 4.275938 20 H 2.505805 2.743844 4.115851 4.710012 5.788289 21 H 3.064177 2.769715 4.148434 5.125598 6.113784 22 H 2.459548 1.236223 2.101091 2.760786 3.724377 23 O 3.338286 2.700170 3.350770 3.589616 4.478138 24 C 4.497166 3.320142 3.660900 4.026612 4.686101 25 H 5.167988 4.203968 4.281801 4.321577 4.821751 26 H 5.266584 3.975637 4.510282 5.068894 5.733439 27 H 4.566566 2.977223 3.029465 3.612261 4.130527 28 Br 4.038701 3.161951 2.342642 3.045757 3.121737 16 17 18 19 20 16 H 0.000000 17 H 1.770273 0.000000 18 H 3.081253 2.618026 0.000000 19 H 3.875742 3.744155 2.380956 0.000000 20 H 4.625553 4.525098 4.814553 2.977723 0.000000 21 H 5.041354 5.285531 4.767282 2.502471 1.758360 22 H 3.205076 2.475568 2.578550 1.882247 2.503914 23 O 4.053828 2.858967 3.661808 3.226237 2.892437 24 C 4.766045 3.287031 3.559392 3.591747 4.031587 25 H 5.098441 3.418963 4.125909 4.597427 4.950883 26 H 5.795023 4.388648 4.316548 3.981736 4.285471 27 H 4.504720 3.096503 2.660298 3.123669 4.409089 28 Br 3.173491 4.071956 2.629660 3.356981 5.613383 21 22 23 24 25 21 H 0.000000 22 H 3.201619 0.000000 23 O 4.122757 1.465758 0.000000 24 C 4.996352 2.214118 1.370062 0.000000 25 H 6.041712 3.103133 2.088343 1.117542 0.000000 26 H 5.171692 2.935089 2.103998 1.120098 1.772723 27 H 5.023848 2.191639 2.088649 1.122170 1.768828 28 Br 4.992339 4.248431 5.626443 5.947444 6.585866 26 27 28 26 H 0.000000 27 H 1.771136 0.000000 28 Br 6.696824 5.194557 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 -2.354596 -0.636143 0.266875 2 6 0 -3.235143 -1.663013 -0.454766 3 6 0 -4.632662 -1.798900 0.159216 4 1 0 -5.239810 -2.535338 -0.380378 5 1 0 -4.574321 -2.118610 1.207323 6 1 0 -5.169445 -0.842188 0.135764 7 1 0 -3.326977 -1.381660 -1.513814 8 1 0 -2.734036 -2.641908 -0.442966 9 6 0 -0.939840 -0.517275 -0.314886 10 1 0 -0.431877 -1.493518 -0.269996 11 1 0 -1.016128 -0.256453 -1.380051 12 6 0 -0.100737 0.530272 0.420548 13 6 0 1.252942 0.775540 -0.030463 14 6 0 1.485496 1.132080 -1.477282 15 1 0 2.540513 1.322723 -1.687062 16 1 0 1.125679 0.356459 -2.158405 17 1 0 0.904284 2.045110 -1.675383 18 1 0 1.857087 1.354840 0.663367 19 1 0 -0.139332 0.367515 1.505063 20 1 0 -2.832551 0.353008 0.234948 21 1 0 -2.285469 -0.907792 1.331722 22 1 0 -0.664879 1.605444 0.188177 23 8 0 -1.391449 2.829171 -0.162588 24 6 0 -0.743064 3.783994 0.575638 25 1 0 -0.468317 4.696077 -0.008757 26 1 0 -1.316834 4.170849 1.456406 27 1 0 0.228812 3.429760 1.010657 28 35 0 2.579452 -1.137058 0.234709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7751777 0.4028970 0.2847850 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 784.6506774303 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000735 0.000542 -0.004568 Ang= -0.53 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2141 2010. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2136 2001. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69822020 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002003 0.000024489 -0.000073353 2 6 -0.000028934 0.000023864 0.000074984 3 6 -0.000009615 0.000027613 0.000036184 4 1 -0.000003739 0.000009834 0.000011664 5 1 -0.000004478 0.000019137 0.000008123 6 1 -0.000015853 0.000015826 0.000013098 7 1 -0.000025801 -0.000023648 -0.000001582 8 1 0.000035347 0.000006294 0.000023774 9 6 0.000068806 0.000178806 0.000042381 10 1 -0.000009320 0.000038618 -0.000052620 11 1 0.000042480 -0.000024593 0.000066263 12 6 0.000619093 0.000925623 0.000272637 13 6 -0.000353064 -0.000039548 -0.000090736 14 6 0.000045218 0.000078442 -0.000143668 15 1 -0.000071939 0.000249359 0.000122957 16 1 -0.000064833 -0.000315441 -0.000126017 17 1 -0.000149537 -0.000206659 -0.000034658 18 1 -0.000170442 -0.000086672 -0.000054593 19 1 -0.000024796 0.000212154 -0.000183627 20 1 0.000017475 -0.000025060 -0.000018039 21 1 -0.000050264 -0.000044954 0.000017470 22 1 0.000423185 -0.001109555 0.000618778 23 8 -0.000148459 -0.000529249 -0.000008961 24 6 -0.000498609 0.000205504 -0.000141778 25 1 0.000030712 -0.000104367 -0.000300596 26 1 0.000230596 0.000023422 0.000261563 27 1 0.000038355 0.000142512 -0.000451504 28 35 0.000076415 0.000328249 0.000111856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109555 RMS 0.000242079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301878 RMS 0.000167014 Search for a saddle point. Step number 64 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04920 0.00050 0.00145 0.00215 0.00261 Eigenvalues --- 0.00269 0.00348 0.00456 0.00677 0.01006 Eigenvalues --- 0.01432 0.01904 0.02290 0.02747 0.02783 Eigenvalues --- 0.03224 0.03604 0.03837 0.03966 0.03994 Eigenvalues --- 0.04013 0.04069 0.04201 0.04564 0.04712 Eigenvalues --- 0.04720 0.05026 0.05848 0.06343 0.06833 Eigenvalues --- 0.06882 0.07069 0.07178 0.07304 0.07476 Eigenvalues --- 0.07584 0.08207 0.08646 0.09914 0.10887 Eigenvalues --- 0.11410 0.11741 0.12485 0.12794 0.13400 Eigenvalues --- 0.13476 0.13685 0.13816 0.15213 0.16120 Eigenvalues --- 0.16593 0.18254 0.19948 0.22492 0.22848 Eigenvalues --- 0.26781 0.27331 0.27505 0.27775 0.28402 Eigenvalues --- 0.29394 0.30932 0.31144 0.32102 0.32234 Eigenvalues --- 0.32408 0.32854 0.33231 0.33302 0.33326 Eigenvalues --- 0.33462 0.33515 0.33668 0.33700 0.34475 Eigenvalues --- 0.35180 0.37758 0.40642 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71583 -0.45894 -0.39981 0.11982 0.10403 A35 D61 D63 D52 R26 1 0.08987 0.08101 0.07241 0.06537 -0.06414 RFO step: Lambda0=3.561146908D-06 Lambda=-4.44458987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01012760 RMS(Int)= 0.00011679 Iteration 2 RMS(Cart)= 0.00008734 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89726 0.00011 0.00000 0.00043 0.00043 2.89769 R2 2.89943 -0.00006 0.00000 -0.00019 -0.00019 2.89924 R3 2.07688 -0.00002 0.00000 -0.00007 -0.00007 2.07681 R4 2.08082 -0.00001 0.00000 -0.00007 -0.00007 2.08075 R5 2.89597 -0.00001 0.00000 -0.00005 -0.00005 2.89592 R6 2.07799 -0.00001 0.00000 -0.00002 -0.00002 2.07797 R7 2.07825 -0.00001 0.00000 -0.00004 -0.00004 2.07821 R8 2.07193 0.00001 0.00000 0.00001 0.00001 2.07194 R9 2.07366 -0.00000 0.00000 0.00001 0.00001 2.07367 R10 2.07352 -0.00001 0.00000 -0.00004 -0.00004 2.07349 R11 2.08135 -0.00004 0.00000 -0.00004 -0.00004 2.08131 R12 2.07735 -0.00000 0.00000 0.00009 0.00009 2.07744 R13 2.89215 0.00005 0.00000 -0.00044 -0.00044 2.89171 R14 2.73587 0.00074 0.00000 0.00042 0.00041 2.73628 R15 2.07367 -0.00002 0.00000 -0.00009 -0.00009 2.07358 R16 2.33612 -0.00130 0.00000 -0.00492 -0.00492 2.33120 R17 2.84997 0.00000 0.00000 -0.00072 -0.00072 2.84925 R18 2.05449 0.00004 0.00000 0.00007 0.00007 2.05455 R19 4.42695 -0.00018 0.00000 0.00131 0.00132 4.42827 R20 2.06440 -0.00002 0.00000 0.00006 0.00006 2.06447 R21 2.06576 0.00007 0.00000 0.00005 0.00005 2.06581 R22 2.07928 -0.00021 0.00000 -0.00011 -0.00012 2.07916 R23 5.99703 -0.00020 0.00000 -0.00727 -0.00727 5.98976 R24 5.85154 0.00020 0.00000 0.01358 0.01358 5.86512 R25 2.76988 -0.00037 0.00000 -0.01156 -0.01155 2.75833 R26 2.58904 0.00044 0.00000 0.00108 0.00109 2.59013 R27 2.11185 -0.00005 0.00000 -0.00019 -0.00019 2.11166 R28 2.11668 0.00013 0.00000 -0.00003 -0.00003 2.11665 R29 2.12059 0.00008 0.00000 0.00113 0.00114 2.12173 A1 1.98559 -0.00013 0.00000 -0.00109 -0.00109 1.98450 A2 1.91704 0.00004 0.00000 0.00033 0.00034 1.91737 A3 1.90287 0.00004 0.00000 0.00001 0.00001 1.90288 A4 1.89680 0.00003 0.00000 0.00058 0.00058 1.89738 A5 1.90488 0.00003 0.00000 0.00004 0.00004 1.90491 A6 1.85192 -0.00001 0.00000 0.00022 0.00022 1.85213 A7 1.97639 0.00006 0.00000 0.00046 0.00046 1.97685 A8 1.90701 -0.00001 0.00000 -0.00001 -0.00001 1.90700 A9 1.90648 -0.00001 0.00000 -0.00015 -0.00015 1.90634 A10 1.90963 -0.00002 0.00000 0.00000 0.00000 1.90964 A11 1.90953 -0.00003 0.00000 -0.00020 -0.00020 1.90933 A12 1.85056 0.00000 0.00000 -0.00015 -0.00015 1.85041 A13 1.94698 -0.00000 0.00000 -0.00008 -0.00008 1.94690 A14 1.93909 -0.00000 0.00000 0.00005 0.00005 1.93914 A15 1.93932 -0.00001 0.00000 -0.00003 -0.00003 1.93930 A16 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A17 1.87992 0.00000 0.00000 0.00007 0.00007 1.87999 A18 1.87597 0.00001 0.00000 0.00005 0.00005 1.87601 A19 1.91892 -0.00006 0.00000 -0.00047 -0.00047 1.91845 A20 1.89842 -0.00011 0.00000 -0.00030 -0.00030 1.89812 A21 1.95667 0.00026 0.00000 0.00216 0.00216 1.95883 A22 1.85647 0.00004 0.00000 -0.00043 -0.00043 1.85604 A23 1.91159 -0.00012 0.00000 -0.00079 -0.00079 1.91080 A24 1.91906 -0.00002 0.00000 -0.00031 -0.00031 1.91875 A25 2.07020 -0.00002 0.00000 -0.00035 -0.00034 2.06986 A26 1.93276 0.00014 0.00000 0.00302 0.00302 1.93578 A27 1.82841 0.00002 0.00000 0.00113 0.00114 1.82955 A28 1.94539 -0.00007 0.00000 -0.00108 -0.00108 1.94431 A29 1.79342 -0.00007 0.00000 -0.00337 -0.00339 1.79003 A30 1.87415 -0.00002 0.00000 0.00030 0.00030 1.87444 A31 2.07497 0.00003 0.00000 -0.00012 -0.00012 2.07485 A32 1.99439 0.00010 0.00000 0.00139 0.00138 1.99578 A33 1.93464 -0.00000 0.00000 0.00045 0.00046 1.93510 A34 1.98295 -0.00012 0.00000 -0.00088 -0.00087 1.98207 A35 1.78676 0.00001 0.00000 0.00014 0.00014 1.78690 A36 1.61894 -0.00005 0.00000 -0.00133 -0.00133 1.61761 A37 1.95454 0.00027 0.00000 0.00203 0.00202 1.95656 A38 1.95978 -0.00010 0.00000 0.00001 0.00002 1.95980 A39 1.86235 -0.00015 0.00000 -0.00112 -0.00113 1.86122 A40 1.89869 -0.00009 0.00000 -0.00157 -0.00157 1.89712 A41 1.90790 -0.00014 0.00000 -0.00257 -0.00256 1.90534 A42 1.87833 0.00021 0.00000 0.00322 0.00321 1.88155 A43 1.27999 0.00003 0.00000 0.00378 0.00378 1.28376 A44 1.90721 -0.00012 0.00000 -0.00416 -0.00416 1.90305 A45 3.06810 0.00051 0.00000 0.00752 0.00752 3.07562 A46 1.79088 0.00036 0.00000 0.00646 0.00648 1.79736 A47 1.98600 0.00029 0.00000 0.00126 0.00126 1.98726 A48 2.00642 -0.00042 0.00000 -0.00300 -0.00300 2.00341 A49 1.98095 0.00021 0.00000 0.00199 0.00200 1.98295 A50 1.82890 0.00001 0.00000 0.00027 0.00027 1.82918 A51 1.82082 -0.00030 0.00000 -0.00238 -0.00239 1.81843 A52 1.82125 0.00021 0.00000 0.00183 0.00183 1.82308 A53 1.56461 -0.00031 0.00000 -0.01303 -0.01303 1.55158 A54 0.75396 0.00001 0.00000 0.00097 0.00097 0.75493 D1 3.11477 0.00002 0.00000 0.01119 0.01119 3.12596 D2 -1.03517 0.00003 0.00000 0.01150 0.01150 -1.02367 D3 0.98203 0.00002 0.00000 0.01124 0.01124 0.99327 D4 -1.03799 0.00001 0.00000 0.01143 0.01143 -1.02656 D5 1.09526 0.00001 0.00000 0.01174 0.01174 1.10700 D6 3.11246 0.00001 0.00000 0.01148 0.01148 3.12394 D7 0.98438 0.00004 0.00000 0.01188 0.01188 0.99626 D8 3.11763 0.00005 0.00000 0.01219 0.01219 3.12982 D9 -1.14835 0.00004 0.00000 0.01193 0.01193 -1.13642 D10 -1.02433 -0.00000 0.00000 0.00047 0.00047 -1.02386 D11 1.00203 -0.00005 0.00000 -0.00047 -0.00047 1.00155 D12 3.12802 0.00002 0.00000 0.00034 0.00034 3.12836 D13 3.11728 0.00001 0.00000 0.00035 0.00035 3.11764 D14 -1.13955 -0.00004 0.00000 -0.00059 -0.00059 -1.14014 D15 0.98645 0.00003 0.00000 0.00022 0.00022 0.98667 D16 1.10494 -0.00002 0.00000 -0.00024 -0.00024 1.10471 D17 3.13130 -0.00007 0.00000 -0.00118 -0.00118 3.13012 D18 -1.02589 0.00001 0.00000 -0.00037 -0.00037 -1.02626 D19 3.13647 0.00001 0.00000 0.00362 0.00362 3.14009 D20 -1.04936 0.00001 0.00000 0.00353 0.00353 -1.04583 D21 1.03841 0.00001 0.00000 0.00360 0.00360 1.04201 D22 1.00469 -0.00001 0.00000 0.00331 0.00331 1.00800 D23 3.10204 -0.00001 0.00000 0.00322 0.00322 3.10526 D24 -1.09337 -0.00001 0.00000 0.00330 0.00330 -1.09008 D25 -1.01568 0.00002 0.00000 0.00360 0.00360 -1.01208 D26 1.08167 0.00001 0.00000 0.00351 0.00351 1.08518 D27 -3.11374 0.00002 0.00000 0.00358 0.00358 -3.11016 D28 -3.12168 0.00001 0.00000 0.00562 0.00563 -3.11606 D29 0.88017 -0.00001 0.00000 0.00441 0.00441 0.88458 D30 -1.13520 -0.00007 0.00000 0.00201 0.00201 -1.13320 D31 1.02650 -0.00001 0.00000 0.00532 0.00532 1.03181 D32 -1.25484 -0.00003 0.00000 0.00410 0.00410 -1.25073 D33 3.01298 -0.00009 0.00000 0.00170 0.00170 3.01468 D34 -1.00754 0.00003 0.00000 0.00647 0.00648 -1.00106 D35 2.99432 0.00001 0.00000 0.00526 0.00526 2.99957 D36 0.97894 -0.00005 0.00000 0.00286 0.00286 0.98180 D37 0.95179 0.00002 0.00000 0.00163 0.00163 0.95342 D38 -2.91157 -0.00001 0.00000 0.00182 0.00182 -2.90975 D39 -1.11055 -0.00002 0.00000 0.00115 0.00115 -1.10940 D40 -3.05576 0.00014 0.00000 0.00470 0.00470 -3.05106 D41 -0.63594 0.00011 0.00000 0.00489 0.00489 -0.63105 D42 1.16508 0.00010 0.00000 0.00422 0.00423 1.16931 D43 -1.05361 0.00004 0.00000 0.00278 0.00277 -1.05084 D44 1.36621 0.00002 0.00000 0.00296 0.00296 1.36917 D45 -3.11595 0.00000 0.00000 0.00230 0.00229 -3.11366 D46 -0.21223 0.00007 0.00000 0.00354 0.00354 -0.20869 D47 1.96193 0.00003 0.00000 0.00206 0.00207 1.96400 D48 -2.26800 -0.00010 0.00000 -0.00062 -0.00062 -2.26862 D49 3.11093 -0.00002 0.00000 -0.00666 -0.00667 3.10426 D50 -1.03002 -0.00001 0.00000 -0.00719 -0.00720 -1.03722 D51 1.02393 0.00010 0.00000 -0.00397 -0.00398 1.01995 D52 0.68665 -0.00008 0.00000 -0.00772 -0.00773 0.67892 D53 2.82889 -0.00007 0.00000 -0.00826 -0.00826 2.82063 D54 -1.40035 0.00004 0.00000 -0.00504 -0.00504 -1.40539 D55 -1.03440 0.00001 0.00000 -0.00603 -0.00604 -1.04044 D56 1.10784 0.00002 0.00000 -0.00657 -0.00657 1.10127 D57 -3.12140 0.00013 0.00000 -0.00335 -0.00335 -3.12475 D58 1.80064 0.00000 0.00000 0.00162 0.00163 1.80227 D59 -0.42971 -0.00005 0.00000 0.00141 0.00142 -0.42829 D60 -2.43522 0.00009 0.00000 0.00265 0.00266 -2.43256 D61 -0.73882 0.00001 0.00000 0.00267 0.00268 -0.73614 D62 1.43462 0.00021 0.00000 0.00414 0.00414 1.43876 D63 -2.78325 0.00012 0.00000 0.00203 0.00204 -2.78121 D64 0.33116 0.00016 0.00000 0.00632 0.00630 0.33747 D65 -1.78576 0.00001 0.00000 0.00600 0.00598 -1.77978 D66 2.43804 0.00007 0.00000 0.00745 0.00743 2.44548 D67 0.62613 0.00004 0.00000 -0.00327 -0.00327 0.62286 D68 -2.56489 0.00006 0.00000 -0.01048 -0.01049 -2.57538 D69 -3.02420 0.00009 0.00000 -0.00610 -0.00608 -3.03028 D70 2.30246 -0.00002 0.00000 -0.00554 -0.00553 2.29694 D71 -1.87140 -0.00011 0.00000 -0.00652 -0.00652 -1.87792 D72 0.22354 0.00001 0.00000 -0.00481 -0.00480 0.21874 D73 0.74624 0.00009 0.00000 0.00036 0.00036 0.74660 D74 -1.42501 -0.00018 0.00000 -0.00075 -0.00074 -1.42575 D75 2.94338 -0.00016 0.00000 -0.00084 -0.00084 2.94255 Item Value Threshold Converged? Maximum Force 0.001302 0.000015 NO RMS Force 0.000167 0.000010 NO Maximum Displacement 0.039762 0.000060 NO RMS Displacement 0.010165 0.000040 NO Predicted change in Energy=-2.050889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037123 0.127935 0.138702 2 6 0 0.070284 -0.298213 1.607766 3 6 0 1.502372 -0.244115 2.150556 4 1 0 1.546505 -0.552420 3.201817 5 1 0 2.166174 -0.906576 1.580761 6 1 0 1.912601 0.771304 2.082902 7 1 0 -0.577383 0.345423 2.220480 8 1 0 -0.323960 -1.318872 1.718493 9 6 0 -1.463653 0.056726 -0.421425 10 1 0 -1.850244 -0.970867 -0.334007 11 1 0 -2.118160 0.687140 0.197227 12 6 0 -1.535155 0.506309 -1.882370 13 6 0 -2.825243 0.524085 -2.539631 14 6 0 -3.953695 1.299312 -1.908003 15 1 0 -4.862684 1.268749 -2.513223 16 1 0 -4.190146 0.942067 -0.902263 17 1 0 -3.611171 2.341420 -1.822989 18 1 0 -2.776230 0.630723 -3.620501 19 1 0 -0.783624 -0.013940 -2.489484 20 1 0 0.337708 1.154117 0.019322 21 1 0 0.621917 -0.510940 -0.469490 22 1 0 -1.228802 1.701080 -1.860308 23 8 0 -0.875546 3.112077 -1.738413 24 6 0 -0.806276 3.525955 -3.043232 25 1 0 -1.364229 4.472337 -3.247505 26 1 0 0.230713 3.717950 -3.420560 27 1 0 -1.237864 2.789194 -3.772294 28 35 0 -3.719053 -1.637340 -2.683101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533391 0.000000 3 C 2.560473 1.532457 0.000000 4 H 3.514745 2.187430 1.096425 0.000000 5 H 2.829181 2.182565 1.097340 1.771225 0.000000 6 H 2.827590 2.182603 1.097243 1.771508 1.769669 7 H 2.161708 1.099617 2.162828 2.506001 3.082831 8 H 2.161311 1.099743 2.162700 2.507257 2.527791 9 C 1.534211 2.568377 3.937372 4.749736 4.255860 10 H 2.172148 2.812716 4.235712 4.920879 4.449953 11 H 2.155656 2.783851 4.217936 4.898351 4.775942 12 C 2.544012 3.925014 5.104332 6.038749 5.262068 13 C 3.886389 5.124563 6.427771 7.296250 6.628624 14 C 4.571724 5.577197 6.973001 7.732488 7.381749 15 H 5.623185 6.616048 8.034521 8.778157 8.420071 16 H 4.358213 5.098019 6.567457 7.210141 7.070056 17 H 4.639135 5.682504 6.972975 7.760452 7.450686 18 H 4.678366 6.024976 7.237187 8.162713 7.337832 19 H 2.735828 4.194929 5.177715 6.173359 5.105389 20 H 1.098999 2.168855 2.802438 3.808114 3.166676 21 H 1.101088 2.159756 2.776876 3.786169 2.597073 22 H 2.809079 4.208603 5.227823 6.197234 5.492421 23 O 3.623757 4.870480 5.660618 6.610653 6.034778 24 C 4.718351 6.084767 6.820463 7.821083 7.061451 25 H 5.665813 6.956265 7.720193 8.678381 8.044166 26 H 5.062439 6.437341 6.953590 7.988945 7.081346 27 H 4.880570 6.339430 7.196528 8.219326 7.341756 28 Br 4.963404 5.879104 7.250420 7.970910 7.304138 6 7 8 9 10 6 H 0.000000 7 H 2.529886 0.000000 8 H 3.082830 1.756728 0.000000 9 C 4.263962 2.801514 2.787547 0.000000 10 H 4.799543 3.142960 2.581357 1.101382 0.000000 11 H 4.450831 2.565993 3.091519 1.099332 1.761527 12 C 5.261239 4.216229 4.214794 1.530228 2.163044 13 C 6.623904 5.267205 5.271103 2.561083 2.837302 14 C 7.114742 5.417911 5.760325 3.155035 3.472130 15 H 8.202214 6.451688 6.723334 4.171095 4.340468 16 H 6.795874 4.812439 5.189181 2.906681 3.075285 17 H 6.945021 5.434843 6.061814 3.434537 4.035986 18 H 7.384695 6.247670 6.190267 3.505199 3.771417 19 H 5.365907 4.728154 4.429583 2.178142 2.588334 20 H 2.623966 2.517236 3.072567 2.154862 3.070429 21 H 3.134442 3.067184 2.516885 2.161981 2.518227 22 H 5.126579 4.349136 4.769347 2.197599 3.139281 23 O 5.277825 4.839019 5.646924 3.378682 4.426378 24 C 6.423211 6.154253 6.810213 4.397905 5.352679 25 H 7.269698 6.895607 7.699441 5.243494 6.192992 26 H 6.465258 6.621804 7.217140 5.026952 5.986835 27 H 6.948427 6.505505 6.918104 4.329629 5.131752 28 Br 7.760920 6.151955 5.567953 3.615503 3.074878 11 12 13 14 15 11 H 0.000000 12 C 2.167330 0.000000 13 C 2.831421 1.447976 0.000000 14 C 2.859359 2.545358 1.507758 0.000000 15 H 3.900925 3.471562 2.169421 1.092468 0.000000 16 H 2.359447 2.863472 2.172243 1.093182 1.776012 17 H 3.007823 2.771462 2.105699 1.100245 1.786990 18 H 3.874440 2.139356 1.087223 2.183136 2.446719 19 H 3.080733 1.097290 2.111918 3.480245 4.276048 20 H 2.506194 2.746580 4.116970 4.706570 5.785413 21 H 3.063974 2.772000 4.152069 5.126652 6.117597 22 H 2.460179 1.233619 2.096526 2.754765 3.717298 23 O 3.342320 2.691808 3.337809 3.576293 4.460433 24 C 4.503385 3.316191 3.652543 4.019070 4.672295 25 H 5.173229 4.197879 4.268998 4.309023 4.800139 26 H 5.271754 3.974790 4.507292 5.064278 5.724033 27 H 4.577187 2.978549 3.028192 3.615392 4.127509 28 Br 4.032661 3.163197 2.343339 3.046270 3.127636 16 17 18 19 20 16 H 0.000000 17 H 1.772326 0.000000 18 H 3.079758 2.618140 0.000000 19 H 3.877836 3.739915 2.380183 0.000000 20 H 4.625554 4.516353 4.818595 2.985942 0.000000 21 H 5.045243 5.280811 4.772805 2.510564 1.758445 22 H 3.203671 2.467207 2.576524 1.880250 2.507216 23 O 4.049032 2.843362 3.648557 3.216292 2.897451 24 C 4.765585 3.280176 3.549130 3.583016 4.039003 25 H 5.093994 3.408636 4.109850 4.586761 4.957754 26 H 5.795804 4.382596 4.314238 3.977786 4.291558 27 H 4.512751 3.103687 2.654921 3.116006 4.419531 28 Br 3.169646 4.072096 2.629020 3.360009 5.617173 21 22 23 24 25 21 H 0.000000 22 H 3.201964 0.000000 23 O 4.120536 1.459644 0.000000 24 C 4.996039 2.215402 1.370637 0.000000 25 H 6.041125 3.102019 2.089612 1.117443 0.000000 26 H 5.171592 2.938084 2.102502 1.120083 1.772820 27 H 5.025752 2.199946 2.090981 1.122772 1.767582 28 Br 5.001287 4.245396 5.615597 5.939157 6.572055 26 27 28 26 H 0.000000 27 H 1.772858 0.000000 28 Br 6.695045 5.190071 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 -2.359517 -0.630957 0.271213 2 6 0 -3.238767 -1.661292 -0.447548 3 6 0 -4.644189 -1.780734 0.151575 4 1 0 -5.248415 -2.522734 -0.383675 5 1 0 -4.600080 -2.084159 1.205209 6 1 0 -5.175839 -0.821953 0.106544 7 1 0 -3.316412 -1.392991 -1.511100 8 1 0 -2.744279 -2.643135 -0.417529 9 6 0 -0.942805 -0.518787 -0.306841 10 1 0 -0.437577 -1.496034 -0.254162 11 1 0 -1.015573 -0.265302 -1.374072 12 6 0 -0.101291 0.530731 0.422518 13 6 0 1.251711 0.772807 -0.032917 14 6 0 1.480560 1.125324 -1.480914 15 1 0 2.533890 1.320764 -1.694888 16 1 0 1.124104 0.345340 -2.158859 17 1 0 0.896510 2.036361 -1.679499 18 1 0 1.859919 1.352642 0.656958 19 1 0 -0.136571 0.375573 1.508210 20 1 0 -2.835823 0.358672 0.231652 21 1 0 -2.294326 -0.896431 1.337828 22 1 0 -0.660468 1.604378 0.184991 23 8 0 -1.374223 2.829148 -0.162934 24 6 0 -0.723840 3.784438 0.573997 25 1 0 -0.440020 4.692242 -0.012532 26 1 0 -1.302930 4.178044 1.448248 27 1 0 0.244786 3.428835 1.016636 28 35 0 2.577478 -1.140928 0.233915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7760286 0.4028703 0.2848685 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 784.7849387592 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000537 -0.000127 0.001450 Ang= 0.18 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 872. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1822 357. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1420 339. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69824343 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016905 -0.000050166 -0.000033976 2 6 0.000005060 0.000027878 0.000009806 3 6 -0.000001618 0.000012232 0.000003847 4 1 -0.000005236 0.000020237 0.000008753 5 1 -0.000001185 0.000012603 0.000012134 6 1 -0.000002903 0.000014957 0.000005384 7 1 0.000001185 0.000017342 0.000002967 8 1 -0.000008968 0.000014796 0.000003455 9 6 -0.000022253 0.000017394 0.000032835 10 1 -0.000027803 -0.000000494 -0.000001459 11 1 0.000064087 -0.000022237 0.000031947 12 6 -0.000307076 -0.000205758 -0.000150190 13 6 -0.000157934 -0.000187008 -0.000087639 14 6 -0.000298457 0.000180045 -0.000122017 15 1 -0.000010807 -0.000007480 -0.000032841 16 1 0.000062947 -0.000066688 -0.000046608 17 1 -0.000087017 -0.000215152 0.000242949 18 1 0.000034992 -0.000057658 -0.000005025 19 1 0.000099533 0.000081200 0.000041796 20 1 0.000000407 0.000005494 0.000009166 21 1 0.000009924 0.000004041 0.000019381 22 1 0.000797123 -0.000153155 0.000168725 23 8 -0.000169413 0.000386937 -0.000150199 24 6 -0.000279493 -0.000013499 -0.000020329 25 1 0.000039462 -0.000029321 -0.000073164 26 1 0.000006991 -0.000055518 0.000030748 27 1 0.000300741 0.000109455 -0.000004920 28 35 -0.000025383 0.000159522 0.000104474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797123 RMS 0.000139925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340460 RMS 0.000061658 Search for a saddle point. Step number 65 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04875 -0.00144 0.00103 0.00173 0.00241 Eigenvalues --- 0.00264 0.00348 0.00458 0.00683 0.00957 Eigenvalues --- 0.01421 0.01907 0.02273 0.02748 0.02818 Eigenvalues --- 0.03223 0.03610 0.03878 0.03969 0.03994 Eigenvalues --- 0.04014 0.04070 0.04207 0.04578 0.04712 Eigenvalues --- 0.04720 0.05068 0.05851 0.06342 0.06837 Eigenvalues --- 0.06862 0.07058 0.07177 0.07305 0.07477 Eigenvalues --- 0.07593 0.08207 0.08636 0.09913 0.10914 Eigenvalues --- 0.11444 0.11767 0.12486 0.12842 0.13432 Eigenvalues --- 0.13500 0.13659 0.13934 0.15203 0.16120 Eigenvalues --- 0.16593 0.18243 0.19944 0.22493 0.22849 Eigenvalues --- 0.26785 0.27330 0.27505 0.27775 0.28402 Eigenvalues --- 0.29394 0.30932 0.31155 0.32102 0.32234 Eigenvalues --- 0.32408 0.32853 0.33230 0.33302 0.33326 Eigenvalues --- 0.33462 0.33515 0.33665 0.33700 0.34475 Eigenvalues --- 0.35180 0.37704 0.40643 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71095 -0.46432 -0.40190 0.11912 0.10613 A35 D61 D63 R26 D52 1 0.09081 0.08241 0.07266 -0.06404 0.06326 RFO step: Lambda0=2.559587671D-07 Lambda=-1.45732922D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.08985522 RMS(Int)= 0.00648509 Iteration 2 RMS(Cart)= 0.00849957 RMS(Int)= 0.00056974 Iteration 3 RMS(Cart)= 0.00005222 RMS(Int)= 0.00056834 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00056834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 -0.00001 0.00000 -0.00003 -0.00003 2.89765 R2 2.89924 -0.00001 0.00000 0.00033 0.00033 2.89957 R3 2.07681 0.00000 0.00000 -0.00030 -0.00030 2.07651 R4 2.08075 -0.00000 0.00000 0.00002 0.00002 2.08077 R5 2.89592 0.00000 0.00000 0.00002 0.00002 2.89594 R6 2.07797 0.00000 0.00000 0.00024 0.00024 2.07822 R7 2.07821 -0.00000 0.00000 -0.00009 -0.00009 2.07812 R8 2.07194 -0.00000 0.00000 0.00002 0.00002 2.07196 R9 2.07367 0.00000 0.00000 0.00023 0.00023 2.07390 R10 2.07349 0.00000 0.00000 -0.00020 -0.00020 2.07329 R11 2.08131 0.00001 0.00000 0.00040 0.00040 2.08171 R12 2.07744 -0.00003 0.00000 0.00015 0.00015 2.07759 R13 2.89171 0.00004 0.00000 0.00051 0.00051 2.89223 R14 2.73628 0.00030 0.00000 -0.00759 -0.00753 2.72874 R15 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 R16 2.33120 0.00034 0.00000 0.03714 0.03672 2.36792 R17 2.84925 0.00014 0.00000 0.00449 0.00495 2.85420 R18 2.05455 0.00000 0.00000 0.00005 0.00005 2.05460 R19 4.42827 -0.00007 0.00000 -0.00613 -0.00591 4.42236 R20 2.06447 0.00002 0.00000 0.00074 0.00074 2.06521 R21 2.06581 0.00000 0.00000 -0.00192 -0.00160 2.06421 R22 2.07916 -0.00009 0.00000 -0.00232 -0.00189 2.07727 R23 5.98976 -0.00011 0.00000 -0.09748 -0.09756 5.89220 R24 5.86512 0.00024 0.00000 0.25693 0.25626 6.12137 R25 2.75833 0.00028 0.00000 0.00735 0.00689 2.76521 R26 2.59013 -0.00012 0.00000 0.00179 0.00236 2.59248 R27 2.11166 -0.00003 0.00000 -0.00114 -0.00114 2.11053 R28 2.11665 -0.00002 0.00000 -0.00090 -0.00090 2.11575 R29 2.12173 -0.00017 0.00000 -0.00460 -0.00391 2.11782 A1 1.98450 0.00001 0.00000 0.00038 0.00038 1.98488 A2 1.91737 -0.00002 0.00000 0.00044 0.00044 1.91781 A3 1.90288 -0.00000 0.00000 -0.00182 -0.00182 1.90105 A4 1.89738 0.00000 0.00000 0.00246 0.00246 1.89984 A5 1.90491 0.00000 0.00000 -0.00121 -0.00121 1.90371 A6 1.85213 0.00000 0.00000 -0.00030 -0.00030 1.85183 A7 1.97685 -0.00000 0.00000 -0.00041 -0.00041 1.97644 A8 1.90700 0.00000 0.00000 0.00041 0.00041 1.90741 A9 1.90634 -0.00000 0.00000 0.00025 0.00025 1.90659 A10 1.90964 -0.00000 0.00000 0.00013 0.00013 1.90977 A11 1.90933 0.00001 0.00000 -0.00014 -0.00014 1.90919 A12 1.85041 0.00000 0.00000 -0.00022 -0.00022 1.85019 A13 1.94690 -0.00000 0.00000 0.00008 0.00008 1.94698 A14 1.93914 0.00000 0.00000 0.00018 0.00018 1.93932 A15 1.93930 0.00000 0.00000 -0.00012 -0.00012 1.93917 A16 1.87943 0.00000 0.00000 -0.00054 -0.00054 1.87890 A17 1.87999 -0.00000 0.00000 0.00054 0.00054 1.88053 A18 1.87601 -0.00000 0.00000 -0.00015 -0.00015 1.87586 A19 1.91845 0.00001 0.00000 -0.00092 -0.00092 1.91754 A20 1.89812 -0.00001 0.00000 0.00212 0.00211 1.90023 A21 1.95883 -0.00005 0.00000 0.00322 0.00321 1.96204 A22 1.85604 -0.00001 0.00000 -0.00281 -0.00281 1.85323 A23 1.91080 0.00000 0.00000 -0.00437 -0.00436 1.90644 A24 1.91875 0.00005 0.00000 0.00249 0.00247 1.92122 A25 2.06986 0.00002 0.00000 -0.00092 -0.00036 2.06950 A26 1.93578 -0.00005 0.00000 -0.00356 -0.00382 1.93196 A27 1.82955 -0.00001 0.00000 0.00215 0.00279 1.83234 A28 1.94431 0.00004 0.00000 0.00975 0.00974 1.95405 A29 1.79003 -0.00000 0.00000 -0.01018 -0.01134 1.77869 A30 1.87444 -0.00001 0.00000 0.00192 0.00212 1.87656 A31 2.07485 0.00005 0.00000 0.00194 0.00241 2.07726 A32 1.99578 -0.00006 0.00000 -0.01021 -0.01090 1.98488 A33 1.93510 0.00005 0.00000 0.00848 0.00905 1.94415 A34 1.98207 0.00001 0.00000 0.00490 0.00513 1.98721 A35 1.78690 -0.00007 0.00000 -0.00340 -0.00414 1.78276 A36 1.61761 0.00002 0.00000 -0.00062 -0.00051 1.61710 A37 1.95656 0.00001 0.00000 -0.00528 -0.00615 1.95042 A38 1.95980 -0.00001 0.00000 0.00430 0.00425 1.96405 A39 1.86122 -0.00003 0.00000 -0.00726 -0.00626 1.85496 A40 1.89712 0.00002 0.00000 0.00346 0.00391 1.90103 A41 1.90534 0.00004 0.00000 0.01069 0.01080 1.91614 A42 1.88155 -0.00003 0.00000 -0.00584 -0.00648 1.87506 A43 1.28376 -0.00001 0.00000 0.03976 0.03932 1.32308 A44 1.90305 0.00006 0.00000 -0.02411 -0.02423 1.87882 A45 3.07562 0.00010 0.00000 0.00042 0.00087 3.07649 A46 1.79736 -0.00005 0.00000 -0.01445 -0.01267 1.78469 A47 1.98726 0.00008 0.00000 -0.00181 -0.00314 1.98412 A48 2.00341 -0.00008 0.00000 0.00110 0.00147 2.00488 A49 1.98295 0.00004 0.00000 -0.00187 0.00007 1.98302 A50 1.82918 0.00000 0.00000 0.00170 0.00174 1.83092 A51 1.81843 -0.00002 0.00000 0.00772 0.00783 1.82626 A52 1.82308 -0.00003 0.00000 -0.00636 -0.00764 1.81543 A53 1.55158 0.00013 0.00000 -0.07757 -0.07525 1.47632 A54 0.75493 0.00004 0.00000 0.01670 0.01676 0.77169 D1 3.12596 0.00000 0.00000 0.09368 0.09368 -3.06355 D2 -1.02367 -0.00000 0.00000 0.09386 0.09386 -0.92981 D3 0.99327 -0.00000 0.00000 0.09396 0.09396 1.08723 D4 -1.02656 0.00000 0.00000 0.09747 0.09747 -0.92909 D5 1.10700 -0.00000 0.00000 0.09765 0.09765 1.20465 D6 3.12394 -0.00000 0.00000 0.09775 0.09775 -3.06150 D7 0.99626 -0.00001 0.00000 0.09631 0.09631 1.09258 D8 3.12982 -0.00001 0.00000 0.09649 0.09649 -3.05687 D9 -1.13642 -0.00001 0.00000 0.09659 0.09659 -1.03983 D10 -1.02386 -0.00002 0.00000 0.01057 0.01057 -1.01329 D11 1.00155 -0.00003 0.00000 0.00789 0.00789 1.00944 D12 3.12836 0.00000 0.00000 0.01461 0.01461 -3.14022 D13 3.11764 -0.00000 0.00000 0.00793 0.00793 3.12556 D14 -1.14014 -0.00001 0.00000 0.00525 0.00524 -1.13490 D15 0.98667 0.00001 0.00000 0.01196 0.01196 0.99863 D16 1.10471 -0.00001 0.00000 0.00760 0.00760 1.11230 D17 3.13012 -0.00002 0.00000 0.00492 0.00491 3.13503 D18 -1.02626 0.00001 0.00000 0.01163 0.01163 -1.01463 D19 3.14009 -0.00000 0.00000 0.04080 0.04080 -3.10230 D20 -1.04583 -0.00000 0.00000 0.04030 0.04030 -1.00554 D21 1.04201 0.00000 0.00000 0.04014 0.04014 1.08215 D22 1.00800 0.00000 0.00000 0.04046 0.04046 1.04846 D23 3.10526 0.00000 0.00000 0.03996 0.03996 -3.13796 D24 -1.09008 0.00000 0.00000 0.03980 0.03980 -1.05027 D25 -1.01208 -0.00000 0.00000 0.04074 0.04074 -0.97134 D26 1.08518 -0.00000 0.00000 0.04024 0.04024 1.12541 D27 -3.11016 -0.00000 0.00000 0.04008 0.04008 -3.07008 D28 -3.11606 -0.00002 0.00000 0.05121 0.05153 -3.06453 D29 0.88458 -0.00005 0.00000 0.04122 0.04128 0.92586 D30 -1.13320 -0.00001 0.00000 0.03948 0.03909 -1.09410 D31 1.03181 -0.00000 0.00000 0.05329 0.05362 1.08543 D32 -1.25073 -0.00004 0.00000 0.04331 0.04337 -1.20737 D33 3.01468 -0.00000 0.00000 0.04157 0.04118 3.05586 D34 -1.00106 -0.00003 0.00000 0.05780 0.05813 -0.94293 D35 2.99957 -0.00006 0.00000 0.04782 0.04788 3.04746 D36 0.98180 -0.00002 0.00000 0.04608 0.04570 1.02750 D37 0.95342 0.00003 0.00000 0.02656 0.02645 0.97988 D38 -2.90975 0.00003 0.00000 0.02385 0.02385 -2.88590 D39 -1.10940 0.00005 0.00000 0.02273 0.02274 -1.08666 D40 -3.05106 0.00003 0.00000 0.03057 0.03065 -3.02040 D41 -0.63105 0.00002 0.00000 0.02786 0.02805 -0.60300 D42 1.16931 0.00004 0.00000 0.02673 0.02693 1.19624 D43 -1.05084 0.00004 0.00000 0.03151 0.03111 -1.01973 D44 1.36917 0.00003 0.00000 0.02879 0.02850 1.39767 D45 -3.11366 0.00005 0.00000 0.02767 0.02739 -3.08627 D46 -0.20869 -0.00004 0.00000 0.13902 0.13917 -0.06952 D47 1.96400 -0.00002 0.00000 0.13413 0.13467 2.09866 D48 -2.26862 0.00003 0.00000 0.14114 0.14118 -2.12744 D49 3.10426 -0.00004 0.00000 -0.08867 -0.08895 3.01531 D50 -1.03722 -0.00001 0.00000 -0.08488 -0.08526 -1.12248 D51 1.01995 -0.00007 0.00000 -0.09409 -0.09467 0.92527 D52 0.67892 -0.00001 0.00000 -0.08011 -0.08011 0.59882 D53 2.82063 0.00002 0.00000 -0.07631 -0.07642 2.74421 D54 -1.40539 -0.00004 0.00000 -0.08553 -0.08583 -1.49122 D55 -1.04044 -0.00000 0.00000 -0.07921 -0.07902 -1.11946 D56 1.10127 0.00003 0.00000 -0.07541 -0.07533 1.02594 D57 -3.12475 -0.00003 0.00000 -0.08463 -0.08475 3.07368 D58 1.80227 0.00005 0.00000 0.02436 0.02565 1.82791 D59 -0.42829 0.00000 0.00000 0.01937 0.02022 -0.40807 D60 -2.43256 0.00000 0.00000 0.01498 0.01567 -2.41689 D61 -0.73614 -0.00003 0.00000 0.03113 0.03216 -0.70398 D62 1.43876 -0.00001 0.00000 0.02986 0.03009 1.46886 D63 -2.78121 0.00003 0.00000 0.04120 0.04145 -2.73977 D64 0.33747 0.00001 0.00000 0.04342 0.04196 0.37943 D65 -1.77978 -0.00001 0.00000 0.04803 0.04699 -1.73279 D66 2.44548 -0.00003 0.00000 0.04134 0.04010 2.48557 D67 0.62286 0.00004 0.00000 -0.03657 -0.03652 0.58634 D68 -2.57538 -0.00013 0.00000 -0.14360 -0.14360 -2.71897 D69 -3.03028 0.00005 0.00000 -0.22821 -0.22729 3.02562 D70 2.29694 0.00000 0.00000 -0.03407 -0.03502 2.26192 D71 -1.87792 0.00001 0.00000 -0.03235 -0.03401 -1.91193 D72 0.21874 -0.00007 0.00000 -0.04154 -0.04310 0.17565 D73 0.74660 0.00005 0.00000 -0.02946 -0.03150 0.71510 D74 -1.42575 -0.00006 0.00000 -0.03149 -0.03316 -1.45891 D75 2.94255 -0.00005 0.00000 -0.03387 -0.03512 2.90742 Item Value Threshold Converged? Maximum Force 0.000340 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.480905 0.000060 NO RMS Displacement 0.092693 0.000040 NO Predicted change in Energy=-4.200695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046971 0.116682 0.115165 2 6 0 0.085563 -0.352722 1.568894 3 6 0 1.487891 -0.137763 2.148306 4 1 0 1.562733 -0.518531 3.173774 5 1 0 2.247609 -0.652092 1.546049 6 1 0 1.748403 0.927824 2.167400 7 1 0 -0.651806 0.176298 2.190073 8 1 0 -0.175370 -1.419233 1.630532 9 6 0 -1.472680 0.007283 -0.441364 10 1 0 -1.821076 -1.035717 -0.375952 11 1 0 -2.148847 0.596626 0.194390 12 6 0 -1.570409 0.481300 -1.893324 13 6 0 -2.871047 0.526800 -2.518924 14 6 0 -3.968685 1.335666 -1.869181 15 1 0 -4.858363 1.392363 -2.501323 16 1 0 -4.254060 0.943733 -0.890334 17 1 0 -3.557998 2.343351 -1.713477 18 1 0 -2.832796 0.626662 -3.600901 19 1 0 -0.831477 -0.033835 -2.519951 20 1 0 0.289675 1.158948 0.026843 21 1 0 0.632073 -0.478042 -0.515406 22 1 0 -1.256861 1.694029 -1.860037 23 8 0 -0.885184 3.102999 -1.726360 24 6 0 -0.727597 3.487888 -3.033683 25 1 0 -1.283543 4.420048 -3.297001 26 1 0 0.330260 3.686756 -3.341754 27 1 0 -1.086767 2.725648 -3.772573 28 35 0 -3.834637 -1.602345 -2.640651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533373 0.000000 3 C 2.560118 1.532465 0.000000 4 H 3.514218 2.187502 1.096434 0.000000 5 H 2.811324 2.182794 1.097461 1.770983 0.000000 6 H 2.844817 2.182440 1.097136 1.771780 1.769582 7 H 2.162088 1.099745 2.163026 2.520841 3.083441 8 H 2.161448 1.099695 2.162566 2.492762 2.542926 9 C 1.534386 2.568825 3.936040 4.749678 4.269091 10 H 2.171789 2.807878 4.257636 4.931349 4.516133 11 H 2.157430 2.789823 4.193206 4.888367 4.766037 12 C 2.547124 3.927440 5.105998 6.040838 5.262236 13 C 3.883559 5.121069 6.420671 7.290948 6.641870 14 C 4.561074 5.577449 6.934365 7.711421 7.365955 15 H 5.623421 6.637348 8.014691 8.780018 8.429464 16 H 4.403935 5.153729 6.585815 7.245017 7.124207 17 H 4.541949 5.596276 6.821312 7.635279 7.300841 18 H 4.672264 6.016876 7.232293 8.156492 7.344170 19 H 2.753533 4.202536 5.213722 6.195618 5.137643 20 H 1.098840 2.169039 2.760034 3.786527 3.069424 21 H 1.101098 2.158399 2.818436 3.804973 2.624853 22 H 2.802371 4.212939 5.191911 6.179383 5.420980 23 O 3.607202 4.872685 5.580956 6.566513 5.884197 24 C 4.662995 6.049399 6.701249 7.734954 6.853118 25 H 5.629472 6.952030 7.622720 8.623327 7.851801 26 H 4.983776 6.363311 6.790274 7.852104 6.811201 27 H 4.796080 6.275507 7.062917 8.111490 7.128459 28 Br 4.989589 5.886408 7.308106 8.007109 7.444808 6 7 8 9 10 6 H 0.000000 7 H 2.515215 0.000000 8 H 3.081851 1.756644 0.000000 9 C 4.245989 2.761678 2.830321 0.000000 10 H 4.802636 3.069309 2.623245 1.101593 0.000000 11 H 4.380755 2.529932 3.165565 1.099413 1.759905 12 C 5.263400 4.196545 4.239779 1.530500 2.160230 13 C 6.592554 5.217521 5.317114 2.557651 2.852407 14 C 7.010379 5.368739 5.850359 3.167539 3.530639 15 H 8.103217 6.417408 6.848921 4.198181 4.431465 16 H 6.736435 4.801468 5.345473 2.968937 3.178399 17 H 6.724791 5.327267 6.064784 3.379946 4.027899 18 H 7.372339 6.204428 6.214137 3.495171 3.766614 19 H 5.436160 4.718132 4.424513 2.175628 2.565114 20 H 2.600633 2.555690 3.071661 2.156721 3.071493 21 H 3.228019 3.065310 2.478479 2.161251 2.519601 22 H 5.083201 4.367263 4.800635 2.214570 3.157904 23 O 5.179627 4.894741 5.676544 3.402914 4.452917 24 C 6.303631 6.185466 6.792620 4.403393 5.359313 25 H 7.158771 6.965377 7.720481 5.259556 6.211831 26 H 6.322469 6.624868 7.144958 5.020097 5.977122 27 H 6.823022 6.499348 6.870533 4.316872 5.120948 28 Br 7.790343 6.052263 5.627324 3.606467 3.082914 11 12 13 14 15 11 H 0.000000 12 C 2.169433 0.000000 13 C 2.808650 1.443989 0.000000 14 C 2.848914 2.546027 1.510377 0.000000 15 H 3.904042 3.465594 2.167702 1.092861 0.000000 16 H 2.393539 2.902037 2.176893 1.092333 1.778128 17 H 2.945626 2.729485 2.102499 1.099243 1.793329 18 H 3.856543 2.128514 1.087249 2.189015 2.428640 19 H 3.082303 1.097290 2.115221 3.484409 4.272025 20 H 2.508120 2.757927 4.107396 4.664736 5.740070 21 H 3.064676 2.769462 4.158802 5.127301 6.130837 22 H 2.494113 1.253049 2.098131 2.735416 3.670568 23 O 3.401181 2.714907 3.347927 3.556943 4.394655 24 C 4.560680 3.324202 3.691531 4.061130 4.662388 25 H 5.249487 4.191222 4.275857 4.331520 4.751770 26 H 5.310291 3.998180 4.572827 5.116349 5.735188 27 H 4.625747 2.966915 3.096809 3.722956 4.197459 28 Br 3.964192 3.166513 2.340210 3.040567 3.167918 16 17 18 19 20 16 H 0.000000 17 H 1.766634 0.000000 18 H 3.076963 2.652416 0.000000 19 H 3.914762 3.706121 2.368541 0.000000 20 H 4.640373 4.385900 4.815982 3.027520 0.000000 21 H 5.102578 5.191563 4.769273 2.521408 1.758126 22 H 3.238282 2.395482 2.579429 1.897881 2.497679 23 O 4.087872 2.778699 3.665971 3.236109 2.869382 24 C 4.847949 3.326271 3.597251 3.560512 3.978143 25 H 5.167280 3.463144 4.108810 4.543704 4.915051 26 H 5.877894 4.424317 4.408658 3.983440 4.211758 27 H 4.638348 3.239292 2.735660 3.041214 4.334132 28 Br 3.118019 4.062598 2.625688 3.390245 5.634733 21 22 23 24 25 21 H 0.000000 22 H 3.177105 0.000000 23 O 4.073369 1.463288 0.000000 24 C 4.890707 2.208052 1.371884 0.000000 25 H 5.949634 3.081681 2.088114 1.116842 0.000000 26 H 5.042309 2.947100 2.104180 1.119606 1.773156 27 H 4.881309 2.179670 2.090458 1.120701 1.770842 28 Br 5.072693 4.256803 5.628096 5.976508 6.573287 26 27 28 26 H 0.000000 27 H 1.765588 0.000000 28 Br 6.768494 5.250101 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 -2.344680 -0.674555 0.287954 2 6 0 -3.185520 -1.766590 -0.384117 3 6 0 -4.644311 -1.781239 0.085099 4 1 0 -5.209600 -2.596204 -0.382286 5 1 0 -4.708464 -1.912774 1.172759 6 1 0 -5.148672 -0.839077 -0.163210 7 1 0 -3.153579 -1.629936 -1.474871 8 1 0 -2.729048 -2.747641 -0.187895 9 6 0 -0.911590 -0.578893 -0.251900 10 1 0 -0.398404 -1.545335 -0.124867 11 1 0 -0.951115 -0.392973 -1.334758 12 6 0 -0.099184 0.518087 0.440241 13 6 0 1.238366 0.788873 -0.031712 14 6 0 1.444981 1.140710 -1.485933 15 1 0 2.475349 1.444714 -1.686608 16 1 0 1.180751 0.320118 -2.156755 17 1 0 0.762248 1.974902 -1.701188 18 1 0 1.831292 1.388701 0.654406 19 1 0 -0.132904 0.396306 1.530231 20 1 0 -2.835103 0.301460 0.168246 21 1 0 -2.308919 -0.867515 1.371423 22 1 0 -0.692914 1.585743 0.161443 23 8 0 -1.445287 2.781748 -0.218974 24 6 0 -0.886146 3.744664 0.582410 25 1 0 -0.571837 4.662177 0.028591 26 1 0 -1.549551 4.117181 1.403777 27 1 0 0.039491 3.404036 1.114520 28 35 0 2.628336 -1.076120 0.225902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7908973 0.3973793 0.2838071 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 784.3799006925 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999925 0.003436 0.001144 -0.011708 Ang= 1.40 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= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1797 160. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 1355 1332. Error on total polarization charges = 0.01242 SCF Done: E(RB3LYP) = -2962.69782735 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010141 -0.000117863 -0.000014695 2 6 -0.000070634 -0.000150336 0.000104619 3 6 0.000087342 -0.000249906 -0.000039294 4 1 -0.000023862 0.000126081 0.000059505 5 1 -0.000022547 -0.000085678 0.000074177 6 1 0.000026288 0.000000704 -0.000108765 7 1 0.000249483 0.000149432 0.000133061 8 1 -0.000278720 0.000093925 -0.000004488 9 6 0.000242534 0.000085865 0.000003134 10 1 -0.000085085 -0.000006503 0.000038075 11 1 0.000240937 0.000131130 -0.000045878 12 6 0.002724907 0.004125120 0.002727971 13 6 -0.001462882 0.000034628 -0.001669677 14 6 0.001383651 -0.000348032 -0.000547702 15 1 -0.000128188 0.000268720 0.000726144 16 1 -0.000148400 -0.000823413 0.000229942 17 1 -0.000663096 0.000974790 -0.000962873 18 1 -0.000848487 0.000627556 -0.000086124 19 1 -0.000434179 0.000091815 -0.000319505 20 1 -0.000489919 0.000182563 -0.000297150 21 1 0.000265785 0.000310257 0.000011379 22 1 0.000625176 -0.003260796 0.001001715 23 8 -0.000643342 -0.002890826 -0.000380536 24 6 -0.000018749 0.000471143 -0.000065359 25 1 0.000102602 -0.000106236 -0.000639524 26 1 0.000217308 0.000392932 0.000611997 27 1 -0.000834398 0.000099469 -0.000364682 28 35 -0.000023666 -0.000126542 -0.000175465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125120 RMS 0.000902094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924562 RMS 0.000578186 Search for a saddle point. Step number 66 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04876 0.00032 0.00166 0.00182 0.00251 Eigenvalues --- 0.00266 0.00352 0.00464 0.00693 0.00970 Eigenvalues --- 0.01419 0.01905 0.02267 0.02743 0.02826 Eigenvalues --- 0.03226 0.03613 0.03899 0.03969 0.03995 Eigenvalues --- 0.04017 0.04071 0.04219 0.04561 0.04712 Eigenvalues --- 0.04720 0.05072 0.05835 0.06315 0.06770 Eigenvalues --- 0.06845 0.07045 0.07165 0.07303 0.07473 Eigenvalues --- 0.07582 0.08202 0.08684 0.09918 0.10913 Eigenvalues --- 0.11474 0.11800 0.12486 0.12859 0.13426 Eigenvalues --- 0.13524 0.13593 0.14037 0.15129 0.16120 Eigenvalues --- 0.16594 0.18279 0.19945 0.22475 0.22832 Eigenvalues --- 0.26779 0.27334 0.27517 0.27774 0.28403 Eigenvalues --- 0.29395 0.30929 0.31261 0.32102 0.32234 Eigenvalues --- 0.32408 0.32853 0.33231 0.33302 0.33326 Eigenvalues --- 0.33459 0.33514 0.33682 0.33702 0.34475 Eigenvalues --- 0.35182 0.37542 0.40453 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71079 0.46307 0.40360 -0.11894 -0.10653 A35 D61 D63 R26 D52 1 -0.09035 -0.08114 -0.07227 0.06415 -0.06036 RFO step: Lambda0=1.454728680D-05 Lambda=-6.85509669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04705947 RMS(Int)= 0.00138906 Iteration 2 RMS(Cart)= 0.00173345 RMS(Int)= 0.00015943 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00015943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 0.00027 0.00000 0.00034 0.00034 2.89799 R2 2.89957 -0.00027 0.00000 -0.00027 -0.00027 2.89930 R3 2.07651 0.00005 0.00000 0.00002 0.00002 2.07652 R4 2.08077 -0.00001 0.00000 0.00003 0.00003 2.08081 R5 2.89594 0.00001 0.00000 0.00000 0.00000 2.89594 R6 2.07822 -0.00002 0.00000 -0.00012 -0.00012 2.07810 R7 2.07812 -0.00002 0.00000 0.00005 0.00005 2.07817 R8 2.07196 0.00002 0.00000 0.00003 0.00003 2.07199 R9 2.07390 -0.00003 0.00000 -0.00017 -0.00017 2.07373 R10 2.07329 0.00000 0.00000 0.00013 0.00013 2.07342 R11 2.08171 0.00004 0.00000 -0.00005 -0.00005 2.08166 R12 2.07759 -0.00011 0.00000 -0.00024 -0.00024 2.07735 R13 2.89223 -0.00019 0.00000 -0.00098 -0.00098 2.89125 R14 2.72874 0.00278 0.00000 0.00886 0.00885 2.73759 R15 2.07358 -0.00015 0.00000 -0.00012 -0.00012 2.07346 R16 2.36792 -0.00492 0.00000 -0.02988 -0.02998 2.33794 R17 2.85420 -0.00046 0.00000 -0.00311 -0.00312 2.85108 R18 2.05460 0.00012 0.00000 0.00028 0.00028 2.05489 R19 4.42236 0.00018 0.00000 0.00215 0.00223 4.42459 R20 2.06521 -0.00030 0.00000 -0.00055 -0.00055 2.06466 R21 2.06421 0.00054 0.00000 0.00135 0.00144 2.06565 R22 2.07727 0.00022 0.00000 0.00052 0.00061 2.07788 R23 5.89220 -0.00009 0.00000 0.05630 0.05629 5.94849 R24 6.12137 -0.00023 0.00000 -0.07076 -0.07088 6.05049 R25 2.76521 -0.00201 0.00000 -0.02301 -0.02311 2.74210 R26 2.59248 0.00089 0.00000 -0.00011 0.00000 2.59249 R27 2.11053 0.00001 0.00000 0.00074 0.00074 2.11127 R28 2.11575 0.00011 0.00000 0.00004 0.00004 2.11579 R29 2.11782 0.00033 0.00000 0.00167 0.00182 2.11964 A1 1.98488 -0.00017 0.00000 -0.00116 -0.00117 1.98371 A2 1.91781 0.00027 0.00000 0.00106 0.00105 1.91886 A3 1.90105 0.00011 0.00000 0.00202 0.00202 1.90307 A4 1.89984 -0.00026 0.00000 -0.00376 -0.00376 1.89608 A5 1.90371 0.00012 0.00000 0.00169 0.00169 1.90540 A6 1.85183 -0.00007 0.00000 0.00026 0.00026 1.85209 A7 1.97644 0.00013 0.00000 0.00085 0.00085 1.97729 A8 1.90741 -0.00003 0.00000 -0.00068 -0.00068 1.90672 A9 1.90659 -0.00001 0.00000 0.00019 0.00019 1.90678 A10 1.90977 -0.00008 0.00000 -0.00059 -0.00059 1.90918 A11 1.90919 -0.00002 0.00000 0.00021 0.00021 1.90940 A12 1.85019 0.00001 0.00000 -0.00004 -0.00004 1.85015 A13 1.94698 0.00001 0.00000 -0.00005 -0.00005 1.94693 A14 1.93932 0.00002 0.00000 0.00008 0.00008 1.93940 A15 1.93917 -0.00004 0.00000 -0.00013 -0.00013 1.93904 A16 1.87890 0.00000 0.00000 0.00038 0.00038 1.87928 A17 1.88053 -0.00000 0.00000 -0.00043 -0.00043 1.88011 A18 1.87586 0.00002 0.00000 0.00014 0.00014 1.87601 A19 1.91754 0.00012 0.00000 0.00100 0.00099 1.91853 A20 1.90023 -0.00012 0.00000 -0.00269 -0.00270 1.89753 A21 1.96204 -0.00010 0.00000 -0.00126 -0.00127 1.96077 A22 1.85323 0.00003 0.00000 0.00166 0.00167 1.85489 A23 1.90644 0.00015 0.00000 0.00423 0.00423 1.91067 A24 1.92122 -0.00007 0.00000 -0.00279 -0.00280 1.91842 A25 2.06950 0.00060 0.00000 0.00105 0.00123 2.07073 A26 1.93196 0.00034 0.00000 0.00487 0.00478 1.93674 A27 1.83234 -0.00044 0.00000 -0.00136 -0.00118 1.83116 A28 1.95405 -0.00061 0.00000 -0.00938 -0.00936 1.94470 A29 1.77869 0.00000 0.00000 0.00471 0.00430 1.78299 A30 1.87656 0.00004 0.00000 0.00073 0.00083 1.87739 A31 2.07726 -0.00042 0.00000 -0.00193 -0.00193 2.07532 A32 1.98488 0.00083 0.00000 0.00919 0.00903 1.99391 A33 1.94415 0.00002 0.00000 -0.00382 -0.00351 1.94064 A34 1.98721 -0.00047 0.00000 -0.00728 -0.00716 1.98004 A35 1.78276 0.00025 0.00000 0.00193 0.00167 1.78443 A36 1.61710 -0.00020 0.00000 0.00188 0.00189 1.61899 A37 1.95042 0.00051 0.00000 0.00504 0.00481 1.95523 A38 1.96405 -0.00041 0.00000 -0.00335 -0.00340 1.96065 A39 1.85496 0.00009 0.00000 0.00488 0.00500 1.85996 A40 1.90103 -0.00024 0.00000 -0.00467 -0.00454 1.89650 A41 1.91614 -0.00038 0.00000 -0.00941 -0.00931 1.90683 A42 1.87506 0.00044 0.00000 0.00759 0.00751 1.88257 A43 1.32308 0.00021 0.00000 -0.02385 -0.02405 1.29903 A44 1.87882 -0.00046 0.00000 0.01263 0.01227 1.89109 A45 3.07649 0.00072 0.00000 -0.00136 -0.00129 3.07521 A46 1.78469 0.00170 0.00000 0.01924 0.01962 1.80431 A47 1.98412 0.00084 0.00000 0.00531 0.00500 1.98912 A48 2.00488 -0.00080 0.00000 -0.00516 -0.00506 1.99982 A49 1.98302 -0.00012 0.00000 -0.00016 0.00025 1.98328 A50 1.83092 -0.00019 0.00000 -0.00170 -0.00168 1.82925 A51 1.82626 -0.00064 0.00000 -0.00813 -0.00804 1.81822 A52 1.81543 0.00092 0.00000 0.00976 0.00943 1.82487 A53 1.47632 -0.00076 0.00000 0.02501 0.02570 1.50202 A54 0.77169 -0.00011 0.00000 -0.00985 -0.00989 0.76180 D1 -3.06355 -0.00005 0.00000 -0.05708 -0.05708 -3.12063 D2 -0.92981 -0.00009 0.00000 -0.05775 -0.05775 -0.98756 D3 1.08723 -0.00010 0.00000 -0.05807 -0.05807 1.02916 D4 -0.92909 -0.00030 0.00000 -0.06200 -0.06200 -0.99109 D5 1.20465 -0.00034 0.00000 -0.06267 -0.06268 1.14197 D6 -3.06150 -0.00035 0.00000 -0.06299 -0.06299 -3.12449 D7 1.09258 -0.00017 0.00000 -0.05995 -0.05995 1.03263 D8 -3.05687 -0.00021 0.00000 -0.06062 -0.06062 -3.11749 D9 -1.03983 -0.00022 0.00000 -0.06094 -0.06094 -1.10077 D10 -1.01329 -0.00003 0.00000 -0.00510 -0.00509 -1.01838 D11 1.00944 0.00000 0.00000 -0.00407 -0.00407 1.00537 D12 -3.14022 -0.00023 0.00000 -0.01035 -0.01035 3.13262 D13 3.12556 -0.00008 0.00000 -0.00286 -0.00286 3.12270 D14 -1.13490 -0.00004 0.00000 -0.00184 -0.00184 -1.13674 D15 0.99863 -0.00028 0.00000 -0.00811 -0.00812 0.99052 D16 1.11230 0.00008 0.00000 -0.00204 -0.00204 1.11026 D17 3.13503 0.00011 0.00000 -0.00102 -0.00102 3.13401 D18 -1.01463 -0.00012 0.00000 -0.00730 -0.00730 -1.02192 D19 -3.10230 -0.00012 0.00000 -0.02597 -0.02597 -3.12827 D20 -1.00554 -0.00010 0.00000 -0.02546 -0.02546 -1.03100 D21 1.08215 -0.00009 0.00000 -0.02531 -0.02531 1.05684 D22 1.04846 -0.00010 0.00000 -0.02525 -0.02525 1.02322 D23 -3.13796 -0.00008 0.00000 -0.02474 -0.02474 3.12049 D24 -1.05027 -0.00008 0.00000 -0.02459 -0.02459 -1.07486 D25 -0.97134 -0.00006 0.00000 -0.02499 -0.02499 -0.99633 D26 1.12541 -0.00004 0.00000 -0.02448 -0.02448 1.10094 D27 -3.07008 -0.00003 0.00000 -0.02433 -0.02433 -3.09441 D28 -3.06453 0.00016 0.00000 -0.01679 -0.01666 -3.08119 D29 0.92586 0.00013 0.00000 -0.00887 -0.00884 0.91701 D30 -1.09410 0.00016 0.00000 -0.01131 -0.01147 -1.10557 D31 1.08543 -0.00002 0.00000 -0.02020 -0.02007 1.06536 D32 -1.20737 -0.00005 0.00000 -0.01228 -0.01226 -1.21962 D33 3.05586 -0.00002 0.00000 -0.01472 -0.01488 3.04098 D34 -0.94293 -0.00010 0.00000 -0.02307 -0.02294 -0.96587 D35 3.04746 -0.00013 0.00000 -0.01515 -0.01512 3.03234 D36 1.02750 -0.00010 0.00000 -0.01759 -0.01774 1.00975 D37 0.97988 -0.00040 0.00000 -0.02003 -0.02005 0.95983 D38 -2.88590 -0.00064 0.00000 -0.02282 -0.02285 -2.90875 D39 -1.08666 -0.00044 0.00000 -0.01800 -0.01794 -1.10460 D40 -3.02040 0.00007 0.00000 -0.02159 -0.02154 -3.04195 D41 -0.60300 -0.00017 0.00000 -0.02439 -0.02435 -0.62734 D42 1.19624 0.00002 0.00000 -0.01957 -0.01944 1.17680 D43 -1.01973 -0.00014 0.00000 -0.02212 -0.02218 -1.04191 D44 1.39767 -0.00038 0.00000 -0.02492 -0.02498 1.37269 D45 -3.08627 -0.00018 0.00000 -0.02009 -0.02008 -3.10635 D46 -0.06952 -0.00004 0.00000 -0.00940 -0.00936 -0.07888 D47 2.09866 0.00044 0.00000 -0.00662 -0.00648 2.09218 D48 -2.12744 -0.00023 0.00000 -0.01467 -0.01466 -2.14210 D49 3.01531 0.00021 0.00000 0.05668 0.05659 3.07190 D50 -1.12248 -0.00003 0.00000 0.05184 0.05171 -1.07077 D51 0.92527 0.00033 0.00000 0.06222 0.06205 0.98732 D52 0.59882 -0.00006 0.00000 0.05305 0.05306 0.65188 D53 2.74421 -0.00030 0.00000 0.04821 0.04818 2.79239 D54 -1.49122 0.00006 0.00000 0.05859 0.05852 -1.43270 D55 -1.11946 0.00018 0.00000 0.05206 0.05217 -1.06729 D56 1.02594 -0.00006 0.00000 0.04723 0.04729 1.07323 D57 3.07368 0.00030 0.00000 0.05761 0.05763 3.13132 D58 1.82791 -0.00056 0.00000 -0.01680 -0.01649 1.81142 D59 -0.40807 -0.00023 0.00000 -0.01351 -0.01321 -0.42128 D60 -2.41689 0.00027 0.00000 -0.00676 -0.00655 -2.42344 D61 -0.70398 0.00007 0.00000 -0.02137 -0.02098 -0.72496 D62 1.46886 0.00026 0.00000 -0.02068 -0.02049 1.44837 D63 -2.73977 -0.00008 0.00000 -0.03015 -0.02984 -2.76961 D64 0.37943 0.00002 0.00000 -0.03510 -0.03547 0.34396 D65 -1.73279 -0.00043 0.00000 -0.03880 -0.03899 -1.77178 D66 2.48557 -0.00019 0.00000 -0.03242 -0.03274 2.45283 D67 0.58634 -0.00000 0.00000 0.02332 0.02333 0.60967 D68 -2.71897 0.00100 0.00000 0.08949 0.08966 -2.62931 D69 3.02562 0.00027 0.00000 0.04972 0.04997 3.07559 D70 2.26192 0.00006 0.00000 0.00557 0.00528 2.26720 D71 -1.91193 -0.00015 0.00000 0.00345 0.00302 -1.90891 D72 0.17565 0.00038 0.00000 0.01247 0.01200 0.18765 D73 0.71510 0.00048 0.00000 0.02191 0.02141 0.73650 D74 -1.45891 -0.00004 0.00000 0.02113 0.02069 -1.43823 D75 2.90742 0.00006 0.00000 0.02233 0.02200 2.92942 Item Value Threshold Converged? Maximum Force 0.004925 0.000015 NO RMS Force 0.000578 0.000010 NO Maximum Displacement 0.256064 0.000060 NO RMS Displacement 0.047233 0.000040 NO Predicted change in Energy=-3.694304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042804 0.127013 0.125672 2 6 0 0.076379 -0.318225 1.588320 3 6 0 1.497302 -0.188288 2.147381 4 1 0 1.552787 -0.526337 3.188942 5 1 0 2.207966 -0.787596 1.564277 6 1 0 1.840536 0.853365 2.115584 7 1 0 -0.614277 0.274851 2.205211 8 1 0 -0.257353 -1.362252 1.677859 9 6 0 -1.467931 0.027931 -0.433875 10 1 0 -1.830460 -1.009363 -0.356126 11 1 0 -2.136068 0.635627 0.192810 12 6 0 -1.554746 0.490818 -1.889569 13 6 0 -2.853301 0.526114 -2.530783 14 6 0 -3.965504 1.313103 -1.882785 15 1 0 -4.871406 1.321241 -2.493511 16 1 0 -4.217335 0.935001 -0.888564 17 1 0 -3.595961 2.342397 -1.768578 18 1 0 -2.814678 0.640957 -3.611411 19 1 0 -0.814693 -0.028325 -2.511438 20 1 0 0.304589 1.164147 0.020116 21 1 0 0.631757 -0.485696 -0.492398 22 1 0 -1.245139 1.688320 -1.861985 23 8 0 -0.878060 3.086299 -1.733628 24 6 0 -0.756112 3.503256 -3.034913 25 1 0 -1.316647 4.441871 -3.265171 26 1 0 0.294754 3.710179 -3.361146 27 1 0 -1.142672 2.761976 -3.782712 28 35 0 -3.782887 -1.617764 -2.678351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533551 0.000000 3 C 2.560986 1.532467 0.000000 4 H 3.515167 2.187483 1.096451 0.000000 5 H 2.823483 2.182785 1.097371 1.771172 0.000000 6 H 2.834485 2.182403 1.097207 1.771574 1.769660 7 H 2.161694 1.099682 2.162547 2.511134 3.082960 8 H 2.161765 1.099722 2.162743 2.501746 2.533955 9 C 1.534242 2.567876 3.937288 4.749394 4.262618 10 H 2.172371 2.809729 4.244492 4.924143 4.477278 11 H 2.155215 2.784278 4.207204 4.892302 4.772538 12 C 2.545490 3.925663 5.106187 6.040086 5.265111 13 C 3.887793 5.124738 6.428323 7.296336 6.641670 14 C 4.563802 5.571949 6.952601 7.717350 7.376103 15 H 5.621540 6.620406 8.023528 8.773487 8.427951 16 H 4.371297 5.112877 6.567787 7.214976 7.090012 17 H 4.595763 5.642140 6.905101 7.701703 7.388528 18 H 4.681156 6.026230 7.241858 8.165912 7.352242 19 H 2.752143 4.205481 5.203413 6.192520 5.130733 20 H 1.098850 2.169970 2.788709 3.802261 3.133142 21 H 1.101115 2.160064 2.793931 3.795024 2.608734 22 H 2.798941 4.204431 5.207462 6.184251 5.458330 23 O 3.593330 4.851502 5.606023 6.572051 5.950361 24 C 4.679436 6.055662 6.749929 7.765630 6.953396 25 H 5.633692 6.939409 7.658485 8.635526 7.943159 26 H 5.011080 6.385369 6.854782 7.901542 6.939031 27 H 4.840270 6.310445 7.130185 8.165933 7.239926 28 Br 4.989490 5.898068 7.294620 8.005357 7.387786 6 7 8 9 10 6 H 0.000000 7 H 2.523652 0.000000 8 H 3.082483 1.756588 0.000000 9 C 4.257586 2.784685 2.803128 0.000000 10 H 4.801595 3.112677 2.595437 1.101567 0.000000 11 H 4.422426 2.548679 3.118728 1.099289 1.760886 12 C 5.263139 4.206940 4.224173 1.529983 2.162870 13 C 6.612709 5.244617 5.293160 2.562121 2.851846 14 C 7.064589 5.387059 5.795351 3.160519 3.504703 15 H 8.155540 6.426202 6.774286 4.183109 4.387195 16 H 6.762350 4.794713 5.248367 2.930656 3.124294 17 H 6.845394 5.381095 6.062067 3.415655 4.043056 18 H 7.383401 6.229678 6.207184 3.505177 3.780095 19 H 5.407120 4.730630 4.431727 2.178567 2.576739 20 H 2.616621 2.531759 3.073530 2.153816 3.069876 21 H 3.171088 3.067267 2.503774 2.162389 2.520974 22 H 5.102901 4.351778 4.776213 2.201370 3.144472 23 O 5.214709 4.846470 5.640313 3.375044 4.424819 24 C 6.347608 6.156429 6.792066 4.398861 5.356664 25 H 7.197061 6.912486 7.696980 5.246141 6.200201 26 H 6.367527 6.603949 7.171189 5.023438 5.985044 27 H 6.879842 6.505400 6.900065 4.335380 5.141745 28 Br 7.791737 6.121377 5.609923 3.620083 3.094325 11 12 13 14 15 11 H 0.000000 12 C 2.166842 0.000000 13 C 2.818577 1.448670 0.000000 14 C 2.848491 2.547145 1.508724 0.000000 15 H 3.894671 3.471971 2.169416 1.092571 0.000000 16 H 2.364459 2.879008 2.173629 1.093094 1.775625 17 H 2.981843 2.758539 2.105085 1.099568 1.787470 18 H 3.864277 2.138858 1.087399 2.182734 2.437748 19 H 3.082178 1.097228 2.112746 3.481701 4.275344 20 H 2.503191 2.749072 4.109312 4.677276 5.756208 21 H 3.063940 2.772447 4.162259 5.128709 6.128155 22 H 2.474692 1.237186 2.093848 2.746198 3.699106 23 O 3.361479 2.686771 3.330402 3.563534 4.431666 24 C 4.532744 3.320303 3.676374 4.052698 4.689344 25 H 5.207357 4.190440 4.270104 4.326271 4.792714 26 H 5.290781 3.993805 4.553902 5.106987 5.757519 27 H 4.616598 2.985290 3.081016 3.698288 4.200145 28 Br 4.004166 3.167476 2.341392 3.042410 3.139553 16 17 18 19 20 16 H 0.000000 17 H 1.772369 0.000000 18 H 3.076980 2.627039 0.000000 19 H 3.890975 3.729291 2.378617 0.000000 20 H 4.618009 4.449942 4.815760 3.013893 0.000000 21 H 5.068434 5.244077 4.782834 2.525456 1.758320 22 H 3.216984 2.441905 2.573114 1.885191 2.493736 23 O 4.061154 2.818083 3.640914 3.210901 2.858137 24 C 4.814853 3.319027 3.572506 3.570647 3.991206 25 H 5.134237 3.441345 4.100114 4.561000 4.915790 26 H 5.845872 4.420946 4.376223 3.991151 4.232648 27 H 4.600814 3.201782 2.706229 3.083746 4.371399 28 Br 3.147807 4.067616 2.628659 3.371105 5.632780 21 22 23 24 25 21 H 0.000000 22 H 3.181958 0.000000 23 O 4.071775 1.451057 0.000000 24 C 4.929737 2.215603 1.371885 0.000000 25 H 5.980423 3.091292 2.091783 1.117236 0.000000 26 H 5.093982 2.950706 2.100841 1.119627 1.772342 27 H 4.951984 2.202823 2.091399 1.121663 1.766398 28 Br 5.054606 4.246977 5.608808 5.959308 6.568552 26 27 28 26 H 0.000000 27 H 1.772851 0.000000 28 Br 6.743911 5.231871 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 -2.356212 -0.650710 0.277753 2 6 0 -3.217034 -1.711934 -0.418356 3 6 0 -4.649020 -1.781079 0.123023 4 1 0 -5.234451 -2.556898 -0.384501 5 1 0 -4.655302 -2.007836 1.196691 6 1 0 -5.170100 -0.825444 -0.015178 7 1 0 -3.244554 -1.505215 -1.498082 8 1 0 -2.737670 -2.695742 -0.310094 9 6 0 -0.929275 -0.554204 -0.277618 10 1 0 -0.423178 -1.528094 -0.183521 11 1 0 -0.983507 -0.337874 -1.354046 12 6 0 -0.101567 0.521126 0.429071 13 6 0 1.244520 0.780797 -0.039188 14 6 0 1.457579 1.123533 -1.492937 15 1 0 2.501100 1.365213 -1.708269 16 1 0 1.140139 0.318241 -2.160464 17 1 0 0.831073 2.002417 -1.702946 18 1 0 1.845258 1.381525 0.639544 19 1 0 -0.127945 0.384768 1.517474 20 1 0 -2.834026 0.335051 0.191501 21 1 0 -2.310640 -0.875117 1.354795 22 1 0 -0.676774 1.585895 0.172103 23 8 0 -1.411272 2.784989 -0.186021 24 6 0 -0.820312 3.759284 0.577905 25 1 0 -0.521090 4.668563 0.001805 26 1 0 -1.457374 4.146554 1.413213 27 1 0 0.127296 3.426222 1.077141 28 35 0 2.612853 -1.099515 0.233231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7880849 0.3983012 0.2841748 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 784.5447571434 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.001025 -0.000649 0.004923 Ang= -0.58 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= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1803 165. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2136 2135. Error on total polarization charges = 0.01242 SCF Done: E(RB3LYP) = -2962.69819856 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052690 -0.000033670 -0.000004338 2 6 0.000022519 0.000060101 -0.000015626 3 6 0.000024785 -0.000063963 -0.000042600 4 1 -0.000015408 0.000053970 0.000012505 5 1 -0.000003438 -0.000029281 0.000032229 6 1 0.000021615 -0.000002908 -0.000042718 7 1 0.000077823 0.000060488 0.000039798 8 1 -0.000096455 0.000037365 -0.000043022 9 6 -0.000082799 -0.000073784 -0.000033046 10 1 -0.000021078 0.000002318 -0.000015451 11 1 0.000075516 0.000009524 0.000075169 12 6 -0.001438036 -0.000497061 -0.000489937 13 6 0.000256960 0.000048262 0.000198806 14 6 -0.000076549 -0.000271003 -0.000128499 15 1 -0.000049607 -0.000060267 0.000051616 16 1 0.000152185 -0.000029282 0.000065969 17 1 -0.000069405 0.000224800 0.000066889 18 1 0.000154900 -0.000078685 0.000026002 19 1 0.000197705 0.000121640 0.000096673 20 1 -0.000023756 0.000002542 -0.000023227 21 1 0.000083872 0.000062571 0.000055013 22 1 0.001220683 -0.000134033 0.000091378 23 8 -0.000337431 0.000797150 -0.000180167 24 6 -0.000058553 -0.000061645 0.000372996 25 1 0.000015733 0.000060216 0.000130278 26 1 -0.000103480 -0.000095046 -0.000204804 27 1 0.000164004 -0.000148149 -0.000095350 28 35 -0.000039615 0.000037832 0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438036 RMS 0.000258765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662621 RMS 0.000105517 Search for a saddle point. Step number 67 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04877 0.00040 0.00105 0.00172 0.00235 Eigenvalues --- 0.00263 0.00351 0.00464 0.00681 0.00978 Eigenvalues --- 0.01422 0.01892 0.02270 0.02741 0.02831 Eigenvalues --- 0.03226 0.03613 0.03889 0.03969 0.03994 Eigenvalues --- 0.04016 0.04071 0.04213 0.04587 0.04712 Eigenvalues --- 0.04720 0.05086 0.05845 0.06330 0.06809 Eigenvalues --- 0.06846 0.07055 0.07179 0.07304 0.07477 Eigenvalues --- 0.07589 0.08207 0.08672 0.09917 0.10920 Eigenvalues --- 0.11474 0.11798 0.12486 0.12888 0.13425 Eigenvalues --- 0.13530 0.13604 0.14105 0.15138 0.16120 Eigenvalues --- 0.16594 0.18267 0.19946 0.22477 0.22834 Eigenvalues --- 0.26780 0.27334 0.27519 0.27775 0.28404 Eigenvalues --- 0.29397 0.30932 0.31203 0.32103 0.32234 Eigenvalues --- 0.32408 0.32854 0.33231 0.33302 0.33326 Eigenvalues --- 0.33460 0.33514 0.33667 0.33700 0.34475 Eigenvalues --- 0.35182 0.37651 0.40538 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71053 0.46295 0.40273 -0.11886 -0.10747 A35 D61 D63 R26 D52 1 -0.09064 -0.08267 -0.07380 0.06378 -0.06025 RFO step: Lambda0=1.304422423D-08 Lambda=-1.51070023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06551048 RMS(Int)= 0.00248408 Iteration 2 RMS(Cart)= 0.00312520 RMS(Int)= 0.00014352 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00014347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 -0.00007 0.00000 -0.00059 -0.00059 2.89740 R2 2.89930 -0.00001 0.00000 -0.00007 -0.00007 2.89923 R3 2.07652 -0.00001 0.00000 0.00031 0.00031 2.07683 R4 2.08081 -0.00001 0.00000 -0.00009 -0.00009 2.08071 R5 2.89594 -0.00001 0.00000 -0.00017 -0.00017 2.89577 R6 2.07810 0.00000 0.00000 -0.00017 -0.00017 2.07793 R7 2.07817 -0.00000 0.00000 0.00014 0.00014 2.07831 R8 2.07199 -0.00000 0.00000 -0.00005 -0.00005 2.07194 R9 2.07373 -0.00000 0.00000 -0.00013 -0.00013 2.07360 R10 2.07342 -0.00001 0.00000 0.00010 0.00010 2.07352 R11 2.08166 0.00000 0.00000 -0.00048 -0.00048 2.08118 R12 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 R13 2.89125 -0.00002 0.00000 0.00074 0.00074 2.89199 R14 2.73759 -0.00049 0.00000 -0.00508 -0.00512 2.73247 R15 2.07346 0.00002 0.00000 0.00005 0.00005 2.07351 R16 2.33794 0.00066 0.00000 -0.00257 -0.00267 2.33527 R17 2.85108 0.00000 0.00000 -0.00287 -0.00284 2.84824 R18 2.05489 -0.00002 0.00000 -0.00049 -0.00049 2.05440 R19 4.42459 0.00001 0.00000 0.00806 0.00814 4.43273 R20 2.06466 0.00001 0.00000 -0.00028 -0.00028 2.06438 R21 2.06565 0.00002 0.00000 0.00004 0.00015 2.06580 R22 2.07788 0.00021 0.00000 0.00115 0.00125 2.07914 R23 5.94849 -0.00005 0.00000 0.05917 0.05914 6.00763 R24 6.05049 0.00005 0.00000 -0.14734 -0.14747 5.90302 R25 2.74210 0.00048 0.00000 0.03060 0.03048 2.77258 R26 2.59249 -0.00029 0.00000 -0.00251 -0.00237 2.59011 R27 2.11127 0.00002 0.00000 0.00051 0.00051 2.11178 R28 2.11579 -0.00005 0.00000 0.00109 0.00109 2.11688 R29 2.11964 0.00012 0.00000 0.00223 0.00241 2.12204 A1 1.98371 -0.00008 0.00000 -0.00014 -0.00014 1.98358 A2 1.91886 -0.00001 0.00000 -0.00205 -0.00205 1.91680 A3 1.90307 0.00003 0.00000 0.00006 0.00006 1.90313 A4 1.89608 0.00007 0.00000 0.00162 0.00161 1.89770 A5 1.90540 0.00001 0.00000 -0.00014 -0.00014 1.90526 A6 1.85209 -0.00003 0.00000 0.00073 0.00073 1.85282 A7 1.97729 0.00004 0.00000 0.00017 0.00017 1.97746 A8 1.90672 -0.00002 0.00000 -0.00003 -0.00003 1.90670 A9 1.90678 -0.00003 0.00000 -0.00093 -0.00093 1.90585 A10 1.90918 -0.00001 0.00000 0.00063 0.00063 1.90980 A11 1.90940 0.00000 0.00000 -0.00013 -0.00013 1.90928 A12 1.85015 0.00001 0.00000 0.00030 0.00030 1.85045 A13 1.94693 -0.00002 0.00000 -0.00040 -0.00040 1.94653 A14 1.93940 0.00001 0.00000 -0.00022 -0.00022 1.93918 A15 1.93904 0.00001 0.00000 0.00047 0.00047 1.93951 A16 1.87928 0.00001 0.00000 0.00027 0.00027 1.87955 A17 1.88011 0.00000 0.00000 -0.00025 -0.00025 1.87985 A18 1.87601 -0.00000 0.00000 0.00015 0.00015 1.87616 A19 1.91853 -0.00002 0.00000 -0.00034 -0.00034 1.91819 A20 1.89753 -0.00001 0.00000 0.00008 0.00008 1.89762 A21 1.96077 -0.00003 0.00000 -0.00240 -0.00240 1.95837 A22 1.85489 0.00000 0.00000 0.00175 0.00175 1.85664 A23 1.91067 0.00003 0.00000 -0.00012 -0.00013 1.91055 A24 1.91842 0.00002 0.00000 0.00127 0.00127 1.91969 A25 2.07073 -0.00013 0.00000 -0.00043 -0.00027 2.07046 A26 1.93674 0.00002 0.00000 -0.00178 -0.00186 1.93488 A27 1.83116 -0.00009 0.00000 -0.00258 -0.00243 1.82872 A28 1.94470 0.00009 0.00000 0.00313 0.00313 1.94783 A29 1.78299 0.00020 0.00000 0.00939 0.00909 1.79208 A30 1.87739 -0.00009 0.00000 -0.00838 -0.00836 1.86903 A31 2.07532 -0.00001 0.00000 -0.00084 -0.00075 2.07457 A32 1.99391 -0.00007 0.00000 0.00005 -0.00016 1.99375 A33 1.94064 0.00001 0.00000 -0.00520 -0.00502 1.93562 A34 1.98004 0.00011 0.00000 0.00675 0.00685 1.98689 A35 1.78443 -0.00002 0.00000 0.00091 0.00068 1.78511 A36 1.61899 -0.00002 0.00000 -0.00336 -0.00335 1.61564 A37 1.95523 0.00002 0.00000 0.00158 0.00132 1.95655 A38 1.96065 -0.00003 0.00000 -0.00181 -0.00185 1.95880 A39 1.85996 0.00004 0.00000 0.00096 0.00123 1.86119 A40 1.89650 0.00001 0.00000 0.00210 0.00224 1.89874 A41 1.90683 -0.00000 0.00000 0.00068 0.00071 1.90754 A42 1.88257 -0.00003 0.00000 -0.00372 -0.00386 1.87871 A43 1.29903 0.00000 0.00000 -0.02352 -0.02369 1.27534 A44 1.89109 -0.00011 0.00000 0.01169 0.01163 1.90272 A45 3.07521 0.00022 0.00000 -0.00018 -0.00018 3.07503 A46 1.80431 -0.00019 0.00000 -0.01407 -0.01364 1.79067 A47 1.98912 -0.00017 0.00000 -0.00388 -0.00419 1.98493 A48 1.99982 0.00018 0.00000 0.00630 0.00639 2.00621 A49 1.98328 0.00011 0.00000 0.00147 0.00194 1.98522 A50 1.82925 0.00000 0.00000 -0.00036 -0.00035 1.82890 A51 1.81822 0.00015 0.00000 0.00274 0.00274 1.82096 A52 1.82487 -0.00028 0.00000 -0.00688 -0.00716 1.81771 A53 1.50202 0.00017 0.00000 0.05250 0.05297 1.55499 A54 0.76180 0.00000 0.00000 -0.01011 -0.01011 0.75169 D1 -3.12063 -0.00009 0.00000 -0.06537 -0.06537 3.09719 D2 -0.98756 -0.00009 0.00000 -0.06446 -0.06446 -1.05202 D3 1.02916 -0.00010 0.00000 -0.06464 -0.06464 0.96452 D4 -0.99109 -0.00006 0.00000 -0.06489 -0.06489 -1.05598 D5 1.14197 -0.00005 0.00000 -0.06399 -0.06399 1.07799 D6 -3.12449 -0.00007 0.00000 -0.06417 -0.06417 3.09453 D7 1.03263 -0.00008 0.00000 -0.06514 -0.06514 0.96749 D8 -3.11749 -0.00008 0.00000 -0.06423 -0.06423 3.10146 D9 -1.10077 -0.00009 0.00000 -0.06441 -0.06441 -1.16518 D10 -1.01838 -0.00004 0.00000 -0.02024 -0.02024 -1.03862 D11 1.00537 -0.00005 0.00000 -0.01828 -0.01828 0.98709 D12 3.13262 -0.00005 0.00000 -0.01819 -0.01819 3.11443 D13 3.12270 -0.00003 0.00000 -0.01869 -0.01869 3.10401 D14 -1.13674 -0.00004 0.00000 -0.01674 -0.01674 -1.15347 D15 0.99052 -0.00004 0.00000 -0.01665 -0.01665 0.97387 D16 1.11026 -0.00004 0.00000 -0.02036 -0.02036 1.08990 D17 3.13401 -0.00005 0.00000 -0.01840 -0.01840 3.11561 D18 -1.02192 -0.00005 0.00000 -0.01831 -0.01831 -1.04023 D19 -3.12827 -0.00002 0.00000 -0.02871 -0.02871 3.12621 D20 -1.03100 -0.00003 0.00000 -0.02879 -0.02879 -1.05979 D21 1.05684 -0.00002 0.00000 -0.02844 -0.02844 1.02840 D22 1.02322 -0.00003 0.00000 -0.02925 -0.02925 0.99397 D23 3.12049 -0.00003 0.00000 -0.02933 -0.02933 3.09115 D24 -1.07486 -0.00002 0.00000 -0.02898 -0.02898 -1.10384 D25 -0.99633 -0.00004 0.00000 -0.02989 -0.02989 -1.02622 D26 1.10094 -0.00004 0.00000 -0.02997 -0.02997 1.07097 D27 -3.09441 -0.00003 0.00000 -0.02962 -0.02962 -3.12402 D28 -3.08119 -0.00008 0.00000 -0.04470 -0.04462 -3.12581 D29 0.91701 -0.00011 0.00000 -0.04711 -0.04709 0.86992 D30 -1.10557 0.00004 0.00000 -0.03498 -0.03508 -1.14065 D31 1.06536 -0.00006 0.00000 -0.04255 -0.04247 1.02290 D32 -1.21962 -0.00010 0.00000 -0.04496 -0.04494 -1.26456 D33 3.04098 0.00005 0.00000 -0.03282 -0.03293 3.00806 D34 -0.96587 -0.00010 0.00000 -0.04532 -0.04524 -1.01110 D35 3.03234 -0.00013 0.00000 -0.04773 -0.04771 2.98462 D36 1.00975 0.00002 0.00000 -0.03560 -0.03570 0.97406 D37 0.95983 -0.00007 0.00000 -0.01237 -0.01240 0.94743 D38 -2.90875 0.00001 0.00000 -0.00172 -0.00172 -2.91047 D39 -1.10460 -0.00003 0.00000 -0.00864 -0.00861 -1.11321 D40 -3.04195 -0.00006 0.00000 -0.01216 -0.01216 -3.05411 D41 -0.62734 0.00002 0.00000 -0.00151 -0.00148 -0.62882 D42 1.17680 -0.00003 0.00000 -0.00843 -0.00837 1.16844 D43 -1.04191 -0.00003 0.00000 -0.01554 -0.01564 -1.05755 D44 1.37269 0.00005 0.00000 -0.00489 -0.00495 1.36774 D45 -3.10635 0.00000 0.00000 -0.01181 -0.01184 -3.11819 D46 -0.07888 0.00004 0.00000 -0.09315 -0.09309 -0.17197 D47 2.09218 -0.00006 0.00000 -0.09036 -0.09018 2.00200 D48 -2.14210 0.00010 0.00000 -0.08585 -0.08585 -2.22795 D49 3.07190 0.00005 0.00000 0.04958 0.04953 3.12143 D50 -1.07077 0.00005 0.00000 0.05217 0.05207 -1.01869 D51 0.98732 0.00002 0.00000 0.04725 0.04713 1.03445 D52 0.65188 0.00004 0.00000 0.04160 0.04161 0.69348 D53 2.79239 0.00004 0.00000 0.04419 0.04415 2.83655 D54 -1.43270 0.00001 0.00000 0.03927 0.03921 -1.39349 D55 -1.06729 0.00004 0.00000 0.04305 0.04311 -1.02418 D56 1.07323 0.00004 0.00000 0.04564 0.04566 1.11888 D57 3.13132 0.00001 0.00000 0.04072 0.04071 -3.11116 D58 1.81142 -0.00005 0.00000 -0.01516 -0.01477 1.79665 D59 -0.42128 -0.00002 0.00000 -0.01174 -0.01143 -0.43270 D60 -2.42344 -0.00013 0.00000 -0.01798 -0.01774 -2.44118 D61 -0.72496 -0.00003 0.00000 -0.02039 -0.02004 -0.74500 D62 1.44837 -0.00003 0.00000 -0.01808 -0.01799 1.43038 D63 -2.76961 -0.00004 0.00000 -0.01820 -0.01808 -2.78769 D64 0.34396 -0.00003 0.00000 -0.02380 -0.02421 0.31975 D65 -1.77178 -0.00007 0.00000 -0.02663 -0.02691 -1.79869 D66 2.45283 -0.00006 0.00000 -0.02740 -0.02778 2.42504 D67 0.60967 0.00003 0.00000 0.02202 0.02202 0.63169 D68 -2.62931 -0.00006 0.00000 0.06525 0.06508 -2.56423 D69 3.07559 0.00017 0.00000 0.13298 0.13326 -3.07433 D70 2.26720 0.00007 0.00000 0.03057 0.03038 2.29758 D71 -1.90891 0.00008 0.00000 0.03197 0.03160 -1.87731 D72 0.18765 -0.00007 0.00000 0.02873 0.02844 0.21608 D73 0.73650 -0.00002 0.00000 0.00866 0.00819 0.74469 D74 -1.43823 0.00002 0.00000 0.01068 0.01031 -1.42791 D75 2.92942 0.00007 0.00000 0.01256 0.01228 2.94171 Item Value Threshold Converged? Maximum Force 0.000663 0.000015 NO RMS Force 0.000106 0.000010 NO Maximum Displacement 0.341784 0.000060 NO RMS Displacement 0.065705 0.000040 NO Predicted change in Energy=-8.968177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036812 0.131543 0.137616 2 6 0 0.067153 -0.276506 1.611896 3 6 0 1.504045 -0.264604 2.144225 4 1 0 1.543064 -0.545396 3.203365 5 1 0 2.136923 -0.968460 1.589136 6 1 0 1.953854 0.731409 2.046221 7 1 0 -0.553433 0.398055 2.219304 8 1 0 -0.361496 -1.281175 1.740145 9 6 0 -1.464134 0.062916 -0.420797 10 1 0 -1.851878 -0.964190 -0.333607 11 1 0 -2.116414 0.694159 0.199283 12 6 0 -1.535894 0.512833 -1.881779 13 6 0 -2.822531 0.521745 -2.541547 14 6 0 -3.959668 1.281785 -1.908319 15 1 0 -4.871690 1.231633 -2.507559 16 1 0 -4.182087 0.927692 -0.898278 17 1 0 -3.633296 2.329574 -1.830017 18 1 0 -2.769241 0.630223 -3.621948 19 1 0 -0.775713 0.001704 -2.485800 20 1 0 0.344867 1.153709 0.005986 21 1 0 0.617728 -0.519582 -0.462349 22 1 0 -1.235123 1.711203 -1.857696 23 8 0 -0.884071 3.130193 -1.731717 24 6 0 -0.806345 3.536083 -3.038559 25 1 0 -1.365111 4.480457 -3.250110 26 1 0 0.231910 3.728238 -3.412675 27 1 0 -1.228105 2.794097 -3.768326 28 35 0 -3.698470 -1.648717 -2.696868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533237 0.000000 3 C 2.560792 1.532375 0.000000 4 H 3.514693 2.187095 1.096423 0.000000 5 H 2.835849 2.182490 1.097302 1.771267 0.000000 6 H 2.822297 2.182698 1.097258 1.771429 1.769744 7 H 2.161331 1.099593 2.162861 2.500755 3.082611 8 H 2.160854 1.099794 2.162623 2.511918 2.522437 9 C 1.534205 2.567468 3.936584 4.748456 4.251021 10 H 2.171900 2.817902 4.229810 4.920487 4.428035 11 H 2.155245 2.775901 4.220159 4.894157 4.773559 12 C 2.543734 3.924103 5.104346 6.038089 5.266029 13 C 3.884637 5.122360 6.426046 7.293916 6.624156 14 C 4.571400 5.570949 6.976144 7.729680 7.379987 15 H 5.619893 6.605798 8.032921 8.770493 8.410944 16 H 4.346289 5.080069 6.558238 7.195193 7.050709 17 H 4.651625 5.686101 6.994042 7.771427 7.474159 18 H 4.674309 6.021661 7.232595 8.158611 7.333595 19 H 2.728579 4.192724 5.167722 6.167871 5.101938 20 H 1.099012 2.168314 2.815559 3.813904 3.197097 21 H 1.101065 2.159794 2.764924 3.780790 2.591917 22 H 2.812924 4.205351 5.236624 6.198782 5.516515 23 O 3.633752 4.867255 5.678967 6.614829 6.078933 24 C 4.719232 6.076641 6.829669 7.819194 7.097133 25 H 5.670460 6.951200 7.736053 8.681245 8.085372 26 H 5.060928 6.427397 6.959904 7.984676 7.120826 27 H 4.874910 6.328751 7.195732 8.211946 7.360886 28 Br 4.960985 5.884584 7.240036 7.968923 7.272166 6 7 8 9 10 6 H 0.000000 7 H 2.535265 0.000000 8 H 3.083021 1.756772 0.000000 9 C 4.267986 2.812797 2.773457 0.000000 10 H 4.798149 3.171597 2.573357 1.101315 0.000000 11 H 4.469859 2.571200 3.058747 1.099288 1.761837 12 C 5.258831 4.218683 4.209039 1.530373 2.162933 13 C 6.626117 5.275396 5.257385 2.559950 2.832872 14 C 7.135197 5.424083 5.729475 3.150563 3.459320 15 H 8.220413 6.456426 6.685734 4.163162 4.320529 16 H 6.808698 4.813207 5.141719 2.891901 3.054168 17 H 6.985384 5.441812 6.040549 3.439317 4.032564 18 H 7.378753 6.251714 6.180834 3.503213 3.767876 19 H 5.340619 4.726997 4.435759 2.177592 2.592877 20 H 2.632439 2.505340 3.071631 2.155100 3.070262 21 H 3.105339 3.066748 2.527822 2.162217 2.512609 22 H 5.135186 4.337164 4.760463 2.198630 3.140217 23 O 5.299131 4.815025 5.638002 3.385730 4.433433 24 C 6.429609 6.128320 6.799990 4.398664 5.353724 25 H 7.288485 6.873086 7.688061 5.246855 6.195733 26 H 6.461085 6.589846 7.210957 5.026180 5.986795 27 H 6.941794 6.484436 6.906671 4.326778 5.129435 28 Br 7.753106 6.184601 5.563953 3.619730 3.076277 11 12 13 14 15 11 H 0.000000 12 C 2.168111 0.000000 13 C 2.835574 1.445963 0.000000 14 C 2.860922 2.542965 1.507222 0.000000 15 H 3.899670 3.469267 2.168905 1.092424 0.000000 16 H 2.350784 2.853370 2.171063 1.093176 1.776997 17 H 3.015556 2.775306 2.105198 1.100233 1.788340 18 H 3.877122 2.136144 1.087140 2.185904 2.454353 19 H 3.080039 1.097255 2.112585 3.479893 4.276708 20 H 2.511265 2.740737 4.113601 4.712747 5.791066 21 H 3.063732 2.778264 4.152446 5.127212 6.114193 22 H 2.458092 1.235773 2.098173 2.758642 3.725176 23 O 3.343904 2.701475 3.349247 3.592645 4.484147 24 C 4.502936 3.318196 3.660364 4.037666 4.703136 25 H 5.176758 4.200421 4.277562 4.331701 4.837597 26 H 5.269393 3.975878 4.513322 5.081097 5.753174 27 H 4.576107 2.976232 3.034924 3.634302 4.160113 28 Br 4.047180 3.164396 2.345698 3.045961 3.115879 16 17 18 19 20 16 H 0.000000 17 H 1.770475 0.000000 18 H 3.082693 2.616372 0.000000 19 H 3.870537 3.743636 2.379080 0.000000 20 H 4.621913 4.536446 4.809741 2.965099 0.000000 21 H 5.032182 5.297113 4.772491 2.511527 1.758890 22 H 3.196712 2.476768 2.575776 1.878286 2.506088 23 O 4.052473 2.865116 3.657416 3.219911 2.904546 24 C 4.772854 3.302709 3.554902 3.577474 4.033639 25 H 5.107701 3.433311 4.115112 4.581571 4.959177 26 H 5.800743 4.404643 4.318379 3.970071 4.281145 27 H 4.521797 3.123742 2.660616 3.105961 4.405740 28 Br 3.179103 4.072159 2.629221 3.363175 5.613162 21 22 23 24 25 21 H 0.000000 22 H 3.218144 0.000000 23 O 4.145787 1.467188 0.000000 24 C 5.011313 2.215507 1.370629 0.000000 25 H 6.058354 3.102335 2.088093 1.117505 0.000000 26 H 5.186256 2.939145 2.104446 1.120205 1.772776 27 H 5.031605 2.196182 2.092629 1.122936 1.769500 28 Br 4.989749 4.249865 5.629418 5.946704 6.581597 26 27 28 26 H 0.000000 27 H 1.769393 0.000000 28 Br 6.698650 5.195125 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 -2.356303 -0.634236 0.270211 2 6 0 -3.241753 -1.649217 -0.462324 3 6 0 -4.629976 -1.807855 0.166839 4 1 0 -5.243312 -2.527641 -0.388021 5 1 0 -4.556154 -2.161554 1.202947 6 1 0 -5.168798 -0.852129 0.182129 7 1 0 -3.349278 -1.344390 -1.513335 8 1 0 -2.734959 -2.625131 -0.479622 9 6 0 -0.943413 -0.514322 -0.315575 10 1 0 -0.434873 -1.490167 -0.270748 11 1 0 -1.023865 -0.255364 -1.380893 12 6 0 -0.101225 0.533719 0.415433 13 6 0 1.250789 0.774595 -0.037163 14 6 0 1.482407 1.120308 -1.485801 15 1 0 2.538213 1.298955 -1.702016 16 1 0 1.111163 0.344528 -2.160618 17 1 0 0.909939 2.038296 -1.686023 18 1 0 1.856546 1.353955 0.655134 19 1 0 -0.142464 0.380140 1.501104 20 1 0 -2.831324 0.356641 0.251587 21 1 0 -2.284664 -0.919812 1.331181 22 1 0 -0.661984 1.609323 0.179299 23 8 0 -1.383071 2.839425 -0.166421 24 6 0 -0.734650 3.786602 0.582599 25 1 0 -0.449631 4.699436 0.004399 26 1 0 -1.314048 4.173181 1.459932 27 1 0 0.231246 3.427095 1.028453 28 35 0 2.578788 -1.139381 0.237462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7731143 0.4028269 0.2847202 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 784.4119684300 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.002954 -0.000598 0.005906 Ang= -0.76 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= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1957 886. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1424 341. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69820922 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009011 -0.000059068 -0.000010548 2 6 -0.000052876 -0.000065899 0.000068552 3 6 -0.000004796 0.000066973 0.000047972 4 1 0.000023644 -0.000013810 0.000000335 5 1 0.000011796 0.000051636 -0.000022483 6 1 -0.000016498 0.000037773 0.000036047 7 1 -0.000048640 -0.000024057 -0.000023373 8 1 0.000077611 -0.000005627 0.000070797 9 6 0.000108305 0.000118588 0.000045444 10 1 -0.000053598 0.000008150 0.000042126 11 1 0.000003888 -0.000010108 -0.000029480 12 6 0.001451315 0.001123611 0.000801317 13 6 -0.000627876 -0.000447806 -0.000684848 14 6 -0.000206552 0.000287369 -0.000154432 15 1 0.000021691 0.000216570 0.000042118 16 1 -0.000118254 -0.000261189 -0.000170601 17 1 -0.000199264 -0.000089611 0.000076394 18 1 -0.000429617 0.000149574 -0.000036533 19 1 -0.000146227 -0.000065918 -0.000139897 20 1 0.000021725 -0.000007275 -0.000031424 21 1 -0.000047665 -0.000010438 -0.000048473 22 1 0.000487618 -0.000676492 0.000493146 23 8 -0.000245778 -0.000931710 -0.000633202 24 6 -0.000259825 0.000275193 -0.000217343 25 1 0.000033954 -0.000168008 -0.000383210 26 1 0.000216148 0.000117948 0.000435572 27 1 -0.000128597 0.000205446 0.000249872 28 35 0.000119360 0.000178187 0.000176158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451315 RMS 0.000324743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531966 RMS 0.000205592 Search for a saddle point. Step number 68 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04876 -0.00013 0.00133 0.00198 0.00229 Eigenvalues --- 0.00265 0.00353 0.00443 0.00686 0.00963 Eigenvalues --- 0.01439 0.01906 0.02256 0.02747 0.02827 Eigenvalues --- 0.03227 0.03614 0.03885 0.03969 0.03994 Eigenvalues --- 0.04015 0.04072 0.04213 0.04589 0.04712 Eigenvalues --- 0.04720 0.05094 0.05849 0.06344 0.06835 Eigenvalues --- 0.06860 0.07065 0.07208 0.07305 0.07477 Eigenvalues --- 0.07596 0.08210 0.08653 0.09914 0.10934 Eigenvalues --- 0.11478 0.11800 0.12486 0.12899 0.13437 Eigenvalues --- 0.13535 0.13676 0.14180 0.15232 0.16120 Eigenvalues --- 0.16596 0.18243 0.19944 0.22485 0.22843 Eigenvalues --- 0.26787 0.27334 0.27507 0.27775 0.28406 Eigenvalues --- 0.29400 0.30935 0.31135 0.32103 0.32234 Eigenvalues --- 0.32409 0.32855 0.33230 0.33302 0.33326 Eigenvalues --- 0.33462 0.33515 0.33662 0.33700 0.34475 Eigenvalues --- 0.35182 0.37795 0.40661 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71152 -0.46321 -0.40161 0.11855 0.10740 A35 D61 D63 D52 R26 1 0.09066 0.08182 0.07291 0.06546 -0.06361 RFO step: Lambda0=1.684053260D-06 Lambda=-1.41597678D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.02085834 RMS(Int)= 0.01261443 Iteration 2 RMS(Cart)= 0.01593381 RMS(Int)= 0.00030601 Iteration 3 RMS(Cart)= 0.00033268 RMS(Int)= 0.00024638 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 0.00014 0.00000 0.00054 0.00054 2.89794 R2 2.89923 -0.00000 0.00000 -0.00015 -0.00015 2.89908 R3 2.07683 0.00000 0.00000 -0.00008 -0.00008 2.07675 R4 2.08071 0.00001 0.00000 0.00007 0.00007 2.08078 R5 2.89577 0.00004 0.00000 0.00020 0.00020 2.89597 R6 2.07793 -0.00001 0.00000 -0.00003 -0.00003 2.07790 R7 2.07831 -0.00001 0.00000 -0.00004 -0.00004 2.07827 R8 2.07194 0.00000 0.00000 0.00004 0.00004 2.07198 R9 2.07360 0.00000 0.00000 -0.00005 -0.00005 2.07355 R10 2.07352 0.00001 0.00000 0.00007 0.00007 2.07359 R11 2.08118 0.00002 0.00000 0.00049 0.00049 2.08168 R12 2.07735 -0.00003 0.00000 0.00019 0.00019 2.07754 R13 2.89199 0.00008 0.00000 -0.00060 -0.00060 2.89139 R14 2.73247 0.00153 0.00000 0.00870 0.00903 2.74150 R15 2.07351 0.00000 0.00000 0.00035 0.00035 2.07386 R16 2.33527 -0.00111 0.00000 0.00195 0.00209 2.33737 R17 2.84824 0.00024 0.00000 0.00376 0.00392 2.85216 R18 2.05440 0.00003 0.00000 0.00060 0.00060 2.05500 R19 4.43273 -0.00013 0.00000 -0.01586 -0.01583 4.41690 R20 2.06438 -0.00005 0.00000 -0.00015 -0.00015 2.06423 R21 2.06580 0.00005 0.00000 0.00025 0.00035 2.06615 R22 2.07914 -0.00010 0.00000 -0.00026 -0.00042 2.07872 R23 6.00763 -0.00010 0.00000 0.00993 0.00986 6.01749 R24 5.90302 0.00017 0.00000 0.28835 0.28817 6.19119 R25 2.77258 -0.00061 0.00000 -0.03241 -0.03226 2.74033 R26 2.59011 -0.00007 0.00000 0.00051 0.00044 2.59055 R27 2.11178 -0.00008 0.00000 -0.00019 -0.00019 2.11158 R28 2.11688 0.00007 0.00000 -0.00076 -0.00076 2.11612 R29 2.12204 -0.00027 0.00000 -0.00245 -0.00269 2.11936 A1 1.98358 0.00014 0.00000 0.00073 0.00073 1.98431 A2 1.91680 0.00000 0.00000 0.00053 0.00053 1.91733 A3 1.90313 -0.00003 0.00000 0.00112 0.00112 1.90425 A4 1.89770 -0.00010 0.00000 -0.00347 -0.00347 1.89422 A5 1.90526 -0.00003 0.00000 0.00101 0.00101 1.90627 A6 1.85282 0.00002 0.00000 0.00004 0.00004 1.85286 A7 1.97746 -0.00009 0.00000 -0.00014 -0.00014 1.97732 A8 1.90670 0.00003 0.00000 -0.00028 -0.00028 1.90642 A9 1.90585 0.00006 0.00000 0.00082 0.00082 1.90667 A10 1.90980 0.00001 0.00000 -0.00049 -0.00049 1.90931 A11 1.90928 0.00001 0.00000 0.00022 0.00022 1.90949 A12 1.85045 -0.00002 0.00000 -0.00013 -0.00013 1.85032 A13 1.94653 0.00004 0.00000 0.00036 0.00036 1.94689 A14 1.93918 -0.00000 0.00000 0.00023 0.00023 1.93941 A15 1.93951 -0.00002 0.00000 -0.00046 -0.00046 1.93905 A16 1.87955 -0.00001 0.00000 0.00013 0.00013 1.87967 A17 1.87985 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A18 1.87616 -0.00000 0.00000 -0.00004 -0.00004 1.87611 A19 1.91819 0.00003 0.00000 0.00028 0.00028 1.91847 A20 1.89762 0.00002 0.00000 -0.00164 -0.00164 1.89597 A21 1.95837 -0.00004 0.00000 -0.00091 -0.00091 1.95746 A22 1.85664 -0.00002 0.00000 -0.00049 -0.00049 1.85615 A23 1.91055 0.00000 0.00000 0.00281 0.00281 1.91336 A24 1.91969 0.00002 0.00000 -0.00006 -0.00006 1.91963 A25 2.07046 0.00022 0.00000 -0.00046 -0.00091 2.06955 A26 1.93488 -0.00002 0.00000 0.00154 0.00177 1.93665 A27 1.82872 0.00006 0.00000 0.00248 0.00189 1.83062 A28 1.94783 -0.00016 0.00000 -0.00469 -0.00477 1.94306 A29 1.79208 -0.00022 0.00000 0.00262 0.00372 1.79581 A30 1.86903 0.00011 0.00000 -0.00086 -0.00106 1.86797 A31 2.07457 0.00014 0.00000 0.00295 0.00334 2.07791 A32 1.99375 0.00018 0.00000 0.00240 0.00241 1.99615 A33 1.93562 -0.00010 0.00000 0.00129 0.00086 1.93648 A34 1.98689 -0.00032 0.00000 -0.01123 -0.01139 1.97550 A35 1.78511 0.00001 0.00000 -0.00026 -0.00029 1.78483 A36 1.61564 0.00006 0.00000 0.00638 0.00644 1.62208 A37 1.95655 0.00011 0.00000 0.00061 0.00067 1.95722 A38 1.95880 -0.00009 0.00000 -0.00228 -0.00247 1.95633 A39 1.86119 -0.00002 0.00000 0.00465 0.00495 1.86613 A40 1.89874 -0.00001 0.00000 -0.00046 -0.00041 1.89833 A41 1.90754 -0.00007 0.00000 -0.00371 -0.00407 1.90347 A42 1.87871 0.00009 0.00000 0.00119 0.00135 1.88006 A43 1.27534 0.00008 0.00000 -0.01033 -0.01025 1.26509 A44 1.90272 -0.00013 0.00000 -0.02347 -0.02362 1.87910 A45 3.07503 0.00034 0.00000 0.01233 0.01097 3.08599 A46 1.79067 0.00063 0.00000 0.01375 0.01450 1.80517 A47 1.98493 0.00055 0.00000 0.00683 0.00674 1.99167 A48 2.00621 -0.00052 0.00000 -0.00766 -0.00766 1.99855 A49 1.98522 -0.00024 0.00000 -0.00270 -0.00252 1.98270 A50 1.82890 -0.00002 0.00000 -0.00037 -0.00035 1.82855 A51 1.82096 -0.00032 0.00000 -0.00304 -0.00324 1.81772 A52 1.81771 0.00058 0.00000 0.00746 0.00755 1.82527 A53 1.55499 0.00003 0.00000 -0.03339 -0.03407 1.52093 A54 0.75169 0.00005 0.00000 -0.00136 -0.00138 0.75031 D1 3.09719 0.00009 0.00000 -0.00562 -0.00561 3.09158 D2 -1.05202 0.00007 0.00000 -0.00655 -0.00655 -1.05857 D3 0.96452 0.00010 0.00000 -0.00640 -0.00640 0.95812 D4 -1.05598 0.00006 0.00000 -0.00921 -0.00921 -1.06520 D5 1.07799 0.00003 0.00000 -0.01014 -0.01015 1.06784 D6 3.09453 0.00006 0.00000 -0.01000 -0.01000 3.08453 D7 0.96749 0.00006 0.00000 -0.00823 -0.00823 0.95926 D8 3.10146 0.00004 0.00000 -0.00916 -0.00916 3.09230 D9 -1.16518 0.00006 0.00000 -0.00901 -0.00902 -1.17420 D10 -1.03862 0.00002 0.00000 -0.00701 -0.00701 -1.04563 D11 0.98709 0.00002 0.00000 -0.00838 -0.00838 0.97871 D12 3.11443 0.00003 0.00000 -0.01018 -0.01018 3.10425 D13 3.10401 -0.00000 0.00000 -0.00563 -0.00563 3.09837 D14 -1.15347 -0.00001 0.00000 -0.00700 -0.00700 -1.16047 D15 0.97387 0.00000 0.00000 -0.00880 -0.00880 0.96507 D16 1.08990 0.00005 0.00000 -0.00433 -0.00433 1.08557 D17 3.11561 0.00005 0.00000 -0.00570 -0.00570 3.10991 D18 -1.04023 0.00006 0.00000 -0.00751 -0.00751 -1.04774 D19 3.12621 0.00001 0.00000 -0.01194 -0.01194 3.11426 D20 -1.05979 0.00002 0.00000 -0.01138 -0.01138 -1.07118 D21 1.02840 0.00001 0.00000 -0.01159 -0.01159 1.01681 D22 0.99397 0.00002 0.00000 -0.01113 -0.01113 0.98284 D23 3.09115 0.00004 0.00000 -0.01057 -0.01057 3.08058 D24 -1.10384 0.00002 0.00000 -0.01078 -0.01078 -1.11462 D25 -1.02622 0.00003 0.00000 -0.01082 -0.01082 -1.03704 D26 1.07097 0.00005 0.00000 -0.01026 -0.01026 1.06070 D27 -3.12402 0.00003 0.00000 -0.01047 -0.01047 -3.13449 D28 -3.12581 0.00002 0.00000 0.00170 0.00136 -3.12445 D29 0.86992 0.00006 0.00000 0.00759 0.00754 0.87746 D30 -1.14065 -0.00009 0.00000 0.00652 0.00691 -1.13374 D31 1.02290 0.00001 0.00000 -0.00003 -0.00037 1.02253 D32 -1.26456 0.00005 0.00000 0.00586 0.00581 -1.25875 D33 3.00806 -0.00010 0.00000 0.00479 0.00518 3.01324 D34 -1.01110 0.00003 0.00000 -0.00104 -0.00138 -1.01249 D35 2.98462 0.00007 0.00000 0.00485 0.00480 2.98942 D36 0.97406 -0.00008 0.00000 0.00378 0.00417 0.97822 D37 0.94743 0.00008 0.00000 -0.00744 -0.00755 0.93988 D38 -2.91047 -0.00006 0.00000 -0.01989 -0.01974 -2.93021 D39 -1.11321 0.00004 0.00000 -0.01030 -0.01031 -1.12352 D40 -3.05411 0.00010 0.00000 -0.01056 -0.01081 -3.06492 D41 -0.62882 -0.00003 0.00000 -0.02300 -0.02301 -0.65183 D42 1.16844 0.00006 0.00000 -0.01342 -0.01357 1.15487 D43 -1.05755 0.00004 0.00000 -0.01215 -0.01208 -1.06964 D44 1.36774 -0.00009 0.00000 -0.02460 -0.02428 1.34346 D45 -3.11819 0.00000 0.00000 -0.01501 -0.01484 -3.13303 D46 -0.17197 -0.00008 0.00000 0.23952 0.23948 0.06751 D47 2.00200 0.00010 0.00000 0.24137 0.24110 2.24309 D48 -2.22795 -0.00014 0.00000 0.23695 0.23702 -1.99093 D49 3.12143 -0.00004 0.00000 0.01682 0.01722 3.13865 D50 -1.01869 -0.00005 0.00000 0.01497 0.01534 -1.00335 D51 1.03445 -0.00001 0.00000 0.01804 0.01866 1.05312 D52 0.69348 -0.00010 0.00000 0.02397 0.02402 0.71750 D53 2.83655 -0.00011 0.00000 0.02212 0.02214 2.85869 D54 -1.39349 -0.00006 0.00000 0.02518 0.02546 -1.36803 D55 -1.02418 -0.00008 0.00000 0.02009 0.02014 -1.00404 D56 1.11888 -0.00009 0.00000 0.01824 0.01827 1.13715 D57 -3.11116 -0.00004 0.00000 0.02130 0.02159 -3.08957 D58 1.79665 0.00013 0.00000 -0.00034 -0.00014 1.79651 D59 -0.43270 0.00000 0.00000 -0.00449 -0.00450 -0.43720 D60 -2.44118 0.00032 0.00000 0.00551 0.00565 -2.43553 D61 -0.74500 0.00008 0.00000 -0.00629 -0.00620 -0.75120 D62 1.43038 0.00014 0.00000 -0.00743 -0.00736 1.42302 D63 -2.78769 0.00010 0.00000 -0.01142 -0.01167 -2.79936 D64 0.31975 0.00002 0.00000 -0.04727 -0.04698 0.27277 D65 -1.79869 -0.00005 0.00000 -0.04868 -0.04840 -1.84710 D66 2.42504 -0.00005 0.00000 -0.04677 -0.04646 2.37858 D67 0.63169 0.00002 0.00000 0.01033 0.01045 0.64214 D68 -2.56423 0.00007 0.00000 0.00169 0.00065 -2.56359 D69 -3.07433 -0.00004 0.00000 -0.29168 -0.29199 2.91686 D70 2.29758 -0.00006 0.00000 -0.03768 -0.03751 2.26007 D71 -1.87731 -0.00006 0.00000 -0.03874 -0.03865 -1.91596 D72 0.21608 0.00013 0.00000 -0.03675 -0.03638 0.17970 D73 0.74469 0.00027 0.00000 -0.00106 -0.00117 0.74352 D74 -1.42791 -0.00005 0.00000 -0.00580 -0.00578 -1.43369 D75 2.94171 -0.00012 0.00000 -0.00700 -0.00694 2.93476 Item Value Threshold Converged? Maximum Force 0.001532 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.208770 0.000060 NO RMS Displacement 0.034654 0.000040 NO Predicted change in Energy=-7.999491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043485 0.139180 0.131293 2 6 0 0.068857 -0.268596 1.605331 3 6 0 1.508500 -0.252892 2.130377 4 1 0 1.552780 -0.521755 3.192423 5 1 0 2.137879 -0.963431 1.579898 6 1 0 1.958745 0.741563 2.019026 7 1 0 -0.549773 0.405132 2.215624 8 1 0 -0.357085 -1.273983 1.736772 9 6 0 -1.471700 0.059706 -0.423171 10 1 0 -1.848911 -0.972092 -0.342096 11 1 0 -2.127414 0.679211 0.205245 12 6 0 -1.552068 0.523395 -1.879060 13 6 0 -2.845433 0.525707 -2.536212 14 6 0 -3.994988 1.259228 -1.889334 15 1 0 -4.911547 1.190432 -2.479594 16 1 0 -4.199046 0.894465 -0.879016 17 1 0 -3.697060 2.315166 -1.810238 18 1 0 -2.800982 0.664681 -3.613837 19 1 0 -0.793185 0.022111 -2.493211 20 1 0 0.326015 1.165653 -0.001222 21 1 0 0.615862 -0.504154 -0.471870 22 1 0 -1.256709 1.724064 -1.846911 23 8 0 -0.896252 3.123815 -1.730254 24 6 0 -0.753438 3.525437 -3.033159 25 1 0 -1.317677 4.455458 -3.288663 26 1 0 0.302073 3.738396 -3.340576 27 1 0 -1.117629 2.770435 -3.778231 28 35 0 -3.688298 -1.645712 -2.730106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533523 0.000000 3 C 2.560999 1.532479 0.000000 4 H 3.515027 2.187458 1.096444 0.000000 5 H 2.841225 2.182726 1.097274 1.771342 0.000000 6 H 2.816971 2.182485 1.097296 1.771338 1.769725 7 H 2.161364 1.099577 2.162580 2.496795 3.082301 8 H 2.161698 1.099775 2.162859 2.516416 2.519107 9 C 1.534126 2.568253 3.936994 4.749536 4.253017 10 H 2.172231 2.822272 4.231144 4.926168 4.425905 11 H 2.154034 2.771676 4.218391 4.889721 4.772910 12 C 2.542629 3.923727 5.103458 6.037578 5.271693 13 C 3.887917 5.126050 6.429619 7.297856 6.632744 14 C 4.577316 5.573309 6.980900 7.731358 7.388359 15 H 5.623157 6.604530 8.034428 8.768745 8.415047 16 H 4.342795 5.073430 6.553545 7.187892 7.046606 17 H 4.674726 5.702988 7.015784 7.786883 7.502582 18 H 4.680378 6.028823 7.239445 8.166275 7.349693 19 H 2.731991 4.198295 5.172131 6.174607 5.113966 20 H 1.098971 2.168920 2.820328 3.814664 3.211820 21 H 1.101101 2.160895 2.762540 3.782217 2.595617 22 H 2.810170 4.200690 5.231974 6.191269 5.521673 23 O 3.619477 4.854484 5.664755 6.597021 6.071955 24 C 4.688766 6.048673 6.786327 7.775363 7.056199 25 H 5.652426 6.941927 7.715039 8.661215 8.062761 26 H 5.012748 6.369645 6.878747 7.898938 7.049002 27 H 4.833390 6.294935 7.137836 8.158407 7.297235 28 Br 4.965692 5.899888 7.250583 7.988024 7.279147 6 7 8 9 10 6 H 0.000000 7 H 2.538602 0.000000 8 H 3.083044 1.756659 0.000000 9 C 4.265819 2.816471 2.772444 0.000000 10 H 4.796849 3.182206 2.576505 1.101576 0.000000 11 H 4.471060 2.570154 3.048705 1.099388 1.761803 12 C 5.250569 4.217228 4.211032 1.530058 2.164915 13 C 6.623965 5.278687 5.262048 2.563053 2.837359 14 C 7.140742 5.426755 5.727141 3.155229 3.460980 15 H 8.224353 6.456535 6.677890 4.164129 4.315687 16 H 6.807379 4.809723 5.128857 2.888431 3.048845 17 H 7.009110 5.455383 6.051339 3.458798 4.046871 18 H 7.374961 6.254432 6.193551 3.509036 3.780179 19 H 5.333949 4.730653 4.445537 2.178729 2.594281 20 H 2.631931 2.501960 3.072307 2.152426 3.068624 21 H 3.091878 3.067267 2.533251 2.162920 2.512153 22 H 5.123467 4.329380 4.758192 2.200759 3.143951 23 O 5.280457 4.804294 5.625975 3.380587 4.428431 24 C 6.374203 6.109624 6.778183 4.397639 5.354405 25 H 7.259443 6.876917 7.681421 5.249514 6.198610 26 H 6.360102 6.535109 7.165047 5.018992 5.983838 27 H 6.869394 6.468648 6.881206 4.327799 5.133061 28 Br 7.755155 6.206170 5.584636 3.625425 3.088640 11 12 13 14 15 11 H 0.000000 12 C 2.167862 0.000000 13 C 2.838081 1.450740 0.000000 14 C 2.865575 2.551356 1.509298 0.000000 15 H 3.901424 3.477309 2.171150 1.092346 0.000000 16 H 2.348109 2.853817 2.171301 1.093359 1.776824 17 H 3.033531 2.795741 2.110562 1.100010 1.785509 18 H 3.878053 2.142242 1.087458 2.180148 2.453040 19 H 3.081170 1.097438 2.113570 3.485207 4.280896 20 H 2.509695 2.732392 4.110205 4.716439 5.794394 21 H 3.063396 2.781359 4.159649 5.136016 6.120035 22 H 2.461948 1.236881 2.106000 2.777777 3.747385 23 O 3.352313 2.685967 3.346496 3.619967 4.519079 24 C 4.525050 3.313912 3.690769 4.117243 4.800891 25 H 5.207985 4.183663 4.282892 4.397954 4.922488 26 H 5.275781 3.988747 4.568935 5.168860 5.866451 27 H 4.610961 2.974017 3.093012 3.759106 4.310068 28 Br 4.056835 3.161136 2.337323 3.039676 3.098840 16 17 18 19 20 16 H 0.000000 17 H 1.771314 0.000000 18 H 3.080037 2.603849 0.000000 19 H 3.868658 3.762585 2.387457 0.000000 20 H 4.617385 4.558405 4.804172 2.961470 0.000000 21 H 5.030431 5.323635 4.786747 2.519560 1.758913 22 H 3.206618 2.511187 2.574704 1.878617 2.494676 23 O 4.074685 2.916306 3.636375 3.195824 2.884075 24 C 4.840925 3.409575 3.565607 3.544914 3.990795 25 H 5.175843 3.525345 4.083617 4.534578 4.932728 26 H 5.865773 4.512271 4.376226 3.965904 4.215551 27 H 4.628157 3.276238 2.700908 3.051201 4.350314 28 Br 3.184321 4.066299 2.627969 3.349542 5.609393 21 22 23 24 25 21 H 0.000000 22 H 3.219039 0.000000 23 O 4.127005 1.450118 0.000000 24 C 4.967171 2.214816 1.370860 0.000000 25 H 6.022511 3.089155 2.092728 1.117402 0.000000 26 H 5.131001 2.952689 2.099245 1.119804 1.772135 27 H 4.965878 2.200962 2.089998 1.121515 1.766069 28 Br 4.992852 4.248299 5.616370 5.953656 6.569330 26 27 28 26 H 0.000000 27 H 1.773145 0.000000 28 Br 6.729365 5.216249 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 -2.351497 -0.641026 0.264172 2 6 0 -3.239399 -1.659815 -0.460668 3 6 0 -4.624389 -1.817843 0.175978 4 1 0 -5.244183 -2.531202 -0.380047 5 1 0 -4.545734 -2.178827 1.209184 6 1 0 -5.159231 -0.860045 0.201036 7 1 0 -3.353015 -1.358003 -1.511891 8 1 0 -2.731838 -2.635304 -0.478212 9 6 0 -0.938925 -0.526303 -0.323214 10 1 0 -0.428351 -1.500728 -0.265934 11 1 0 -1.021715 -0.282654 -1.392062 12 6 0 -0.101176 0.535708 0.391900 13 6 0 1.254094 0.775313 -0.066882 14 6 0 1.489703 1.091000 -1.523869 15 1 0 2.547191 1.253605 -1.744090 16 1 0 1.110365 0.304278 -2.181596 17 1 0 0.930693 2.011873 -1.746406 18 1 0 1.854541 1.383486 0.605542 19 1 0 -0.135432 0.395784 1.479842 20 1 0 -2.822909 0.351316 0.236541 21 1 0 -2.280515 -0.917100 1.327735 22 1 0 -0.669039 1.606757 0.146422 23 8 0 -1.392188 2.820680 -0.179597 24 6 0 -0.795930 3.768548 0.611150 25 1 0 -0.480754 4.689002 0.061590 26 1 0 -1.435671 4.142373 1.450761 27 1 0 0.143345 3.411538 1.109247 28 35 0 2.591568 -1.114431 0.254221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785148 0.4001505 0.2849964 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 784.3260670404 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.001888 0.000678 -0.003233 Ang= 0.44 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1811 173. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 173. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2147 2012. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69817585 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022519 0.000097358 0.000073872 2 6 0.000021726 0.000023361 -0.000034790 3 6 -0.000019507 0.000103899 0.000027485 4 1 0.000007951 -0.000067313 -0.000022351 5 1 0.000021216 0.000067745 -0.000050504 6 1 -0.000019830 0.000032335 0.000069030 7 1 -0.000095534 -0.000013930 -0.000061770 8 1 0.000094885 -0.000034581 0.000047152 9 6 -0.000029190 -0.000158238 -0.000044079 10 1 -0.000037723 0.000033141 0.000053673 11 1 -0.000080102 -0.000021208 -0.000052936 12 6 -0.002080706 -0.000255553 -0.000934839 13 6 0.000733454 0.000590041 0.000733808 14 6 0.000483525 -0.000249707 0.000480135 15 1 0.000097290 0.000017701 -0.000136183 16 1 -0.000251530 -0.000051146 -0.000190339 17 1 0.000219015 -0.000163813 0.000079828 18 1 0.000410705 -0.000475122 -0.000043681 19 1 -0.000009072 0.000091625 0.000056157 20 1 0.000212793 -0.000038183 0.000022661 21 1 -0.000108812 -0.000067985 -0.000014181 22 1 0.000486979 0.000015006 -0.000354682 23 8 -0.000426318 0.000759156 0.000479421 24 6 0.000373104 -0.000153645 0.000151810 25 1 -0.000084334 0.000138585 0.000284694 26 1 -0.000157065 -0.000031305 -0.000449891 27 1 0.000158361 -0.000159582 -0.000281815 28 35 0.000056200 -0.000028643 0.000112315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080706 RMS 0.000345708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001901501 RMS 0.000205513 Search for a saddle point. Step number 69 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04878 0.00008 0.00171 0.00198 0.00239 Eigenvalues --- 0.00265 0.00354 0.00447 0.00685 0.00967 Eigenvalues --- 0.01434 0.01851 0.02260 0.02728 0.02833 Eigenvalues --- 0.03227 0.03613 0.03871 0.03969 0.03994 Eigenvalues --- 0.04015 0.04073 0.04215 0.04598 0.04712 Eigenvalues --- 0.04720 0.05104 0.05840 0.06305 0.06779 Eigenvalues --- 0.06841 0.07055 0.07189 0.07304 0.07472 Eigenvalues --- 0.07582 0.08212 0.08674 0.09920 0.10928 Eigenvalues --- 0.11463 0.11803 0.12486 0.12854 0.13427 Eigenvalues --- 0.13535 0.13612 0.14173 0.15171 0.16120 Eigenvalues --- 0.16596 0.18236 0.19944 0.22439 0.22813 Eigenvalues --- 0.26778 0.27338 0.27528 0.27775 0.28405 Eigenvalues --- 0.29399 0.30933 0.31102 0.32103 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33461 0.33515 0.33662 0.33699 0.34475 Eigenvalues --- 0.35181 0.37730 0.40527 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71173 0.46316 0.40119 -0.11823 -0.10795 A35 D61 D63 D52 R26 1 -0.09083 -0.08280 -0.07423 -0.06418 0.06327 RFO step: Lambda0=2.551486834D-07 Lambda=-1.22082291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02700856 RMS(Int)= 0.00134323 Iteration 2 RMS(Cart)= 0.00064808 RMS(Int)= 0.00008863 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00008844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89794 -0.00006 0.00000 -0.00011 -0.00011 2.89782 R2 2.89908 0.00012 0.00000 0.00014 0.00014 2.89922 R3 2.07675 0.00003 0.00000 -0.00002 -0.00002 2.07674 R4 2.08078 -0.00001 0.00000 -0.00003 -0.00003 2.08075 R5 2.89597 -0.00001 0.00000 -0.00007 -0.00007 2.89590 R6 2.07790 0.00000 0.00000 0.00008 0.00008 2.07798 R7 2.07827 0.00001 0.00000 -0.00003 -0.00003 2.07825 R8 2.07198 -0.00001 0.00000 -0.00001 -0.00001 2.07197 R9 2.07355 0.00001 0.00000 0.00009 0.00009 2.07364 R10 2.07359 -0.00000 0.00000 -0.00009 -0.00009 2.07350 R11 2.08168 -0.00001 0.00000 -0.00014 -0.00014 2.08154 R12 2.07754 0.00001 0.00000 -0.00011 -0.00011 2.07744 R13 2.89139 0.00002 0.00000 0.00020 0.00020 2.89159 R14 2.74150 -0.00190 0.00000 -0.00633 -0.00626 2.73524 R15 2.07386 -0.00008 0.00000 -0.00035 -0.00035 2.07351 R16 2.33737 0.00062 0.00000 0.00066 0.00070 2.33807 R17 2.85216 -0.00033 0.00000 -0.00178 -0.00195 2.85021 R18 2.05500 -0.00000 0.00000 -0.00025 -0.00025 2.05475 R19 4.41690 0.00003 0.00000 0.00933 0.00941 4.42631 R20 2.06423 -0.00001 0.00000 0.00026 0.00026 2.06449 R21 2.06615 -0.00015 0.00000 -0.00067 -0.00061 2.06554 R22 2.07872 -0.00005 0.00000 -0.00042 -0.00047 2.07825 R23 6.01749 -0.00006 0.00000 -0.04199 -0.04202 5.97547 R24 6.19119 -0.00003 0.00000 -0.08056 -0.08049 6.11070 R25 2.74033 0.00050 0.00000 0.01048 0.01052 2.75085 R26 2.59055 0.00017 0.00000 0.00096 0.00085 2.59140 R27 2.11158 0.00009 0.00000 -0.00000 -0.00000 2.11158 R28 2.11612 -0.00002 0.00000 0.00001 0.00001 2.11613 R29 2.11936 0.00020 0.00000 0.00086 0.00075 2.12010 A1 1.98431 -0.00002 0.00000 -0.00045 -0.00045 1.98385 A2 1.91733 -0.00003 0.00000 0.00053 0.00053 1.91786 A3 1.90425 -0.00000 0.00000 -0.00082 -0.00082 1.90343 A4 1.89422 0.00010 0.00000 0.00175 0.00174 1.89597 A5 1.90627 -0.00004 0.00000 -0.00074 -0.00075 1.90553 A6 1.85286 -0.00001 0.00000 -0.00025 -0.00025 1.85261 A7 1.97732 -0.00002 0.00000 0.00002 0.00002 1.97734 A8 1.90642 0.00000 0.00000 0.00018 0.00018 1.90659 A9 1.90667 0.00000 0.00000 -0.00017 -0.00017 1.90650 A10 1.90931 0.00003 0.00000 0.00013 0.00013 1.90945 A11 1.90949 -0.00001 0.00000 -0.00012 -0.00012 1.90937 A12 1.85032 -0.00000 0.00000 -0.00005 -0.00005 1.85027 A13 1.94689 -0.00000 0.00000 -0.00007 -0.00007 1.94682 A14 1.93941 -0.00001 0.00000 -0.00012 -0.00012 1.93929 A15 1.93905 0.00002 0.00000 0.00016 0.00016 1.93921 A16 1.87967 0.00000 0.00000 -0.00020 -0.00020 1.87947 A17 1.87964 0.00000 0.00000 0.00027 0.00027 1.87991 A18 1.87611 -0.00000 0.00000 -0.00004 -0.00004 1.87607 A19 1.91847 -0.00002 0.00000 0.00021 0.00021 1.91868 A20 1.89597 0.00006 0.00000 0.00121 0.00121 1.89718 A21 1.95746 0.00003 0.00000 0.00156 0.00156 1.95902 A22 1.85615 -0.00003 0.00000 -0.00063 -0.00063 1.85552 A23 1.91336 -0.00000 0.00000 -0.00189 -0.00189 1.91146 A24 1.91963 -0.00005 0.00000 -0.00053 -0.00054 1.91909 A25 2.06955 -0.00024 0.00000 0.00047 0.00040 2.06995 A26 1.93665 0.00004 0.00000 -0.00011 -0.00009 1.93656 A27 1.83062 0.00005 0.00000 0.00002 -0.00016 1.83045 A28 1.94306 0.00007 0.00000 0.00303 0.00302 1.94608 A29 1.79581 0.00019 0.00000 -0.00586 -0.00568 1.79013 A30 1.86797 -0.00009 0.00000 0.00194 0.00199 1.86996 A31 2.07791 -0.00012 0.00000 -0.00191 -0.00201 2.07590 A32 1.99615 -0.00022 0.00000 -0.00214 -0.00208 1.99407 A33 1.93648 -0.00003 0.00000 0.00133 0.00143 1.93791 A34 1.97550 0.00038 0.00000 0.00752 0.00756 1.98306 A35 1.78483 0.00005 0.00000 -0.00131 -0.00139 1.78344 A36 1.62208 -0.00003 0.00000 -0.00436 -0.00439 1.61769 A37 1.95722 -0.00010 0.00000 -0.00104 -0.00103 1.95618 A38 1.95633 0.00017 0.00000 0.00269 0.00259 1.95892 A39 1.86613 -0.00004 0.00000 -0.00351 -0.00357 1.86256 A40 1.89833 -0.00005 0.00000 -0.00115 -0.00112 1.89721 A41 1.90347 0.00002 0.00000 0.00238 0.00235 1.90581 A42 1.88006 0.00000 0.00000 0.00072 0.00089 1.88094 A43 1.26509 -0.00001 0.00000 0.02114 0.02107 1.28616 A44 1.87910 0.00016 0.00000 0.00602 0.00561 1.88471 A45 3.08599 -0.00021 0.00000 -0.00659 -0.00699 3.07900 A46 1.80517 -0.00031 0.00000 -0.00405 -0.00401 1.80116 A47 1.99167 -0.00049 0.00000 -0.00353 -0.00350 1.98817 A48 1.99855 0.00059 0.00000 0.00341 0.00344 2.00199 A49 1.98270 0.00008 0.00000 0.00177 0.00166 1.98436 A50 1.82855 -0.00003 0.00000 0.00007 0.00007 1.82862 A51 1.81772 0.00029 0.00000 0.00152 0.00154 1.81926 A52 1.82527 -0.00047 0.00000 -0.00350 -0.00345 1.82181 A53 1.52093 -0.00007 0.00000 -0.00481 -0.00484 1.51609 A54 0.75031 -0.00003 0.00000 0.00679 0.00668 0.75699 D1 3.09158 0.00001 0.00000 0.02932 0.02932 3.12090 D2 -1.05857 0.00003 0.00000 0.02963 0.02963 -1.02893 D3 0.95812 0.00003 0.00000 0.02958 0.02958 0.98771 D4 -1.06520 0.00010 0.00000 0.03166 0.03166 -1.03354 D5 1.06784 0.00012 0.00000 0.03197 0.03197 1.09981 D6 3.08453 0.00013 0.00000 0.03192 0.03192 3.11646 D7 0.95926 0.00007 0.00000 0.03119 0.03119 0.99045 D8 3.09230 0.00009 0.00000 0.03151 0.03151 3.12380 D9 -1.17420 0.00009 0.00000 0.03146 0.03146 -1.14274 D10 -1.04563 0.00005 0.00000 0.00882 0.00882 -1.03682 D11 0.97871 0.00004 0.00000 0.00886 0.00886 0.98756 D12 3.10425 0.00004 0.00000 0.01003 0.01003 3.11427 D13 3.09837 0.00002 0.00000 0.00716 0.00716 3.10553 D14 -1.16047 0.00001 0.00000 0.00720 0.00720 -1.15328 D15 0.96507 0.00002 0.00000 0.00837 0.00837 0.97343 D16 1.08557 0.00000 0.00000 0.00690 0.00690 1.09247 D17 3.10991 -0.00001 0.00000 0.00694 0.00694 3.11685 D18 -1.04774 -0.00000 0.00000 0.00811 0.00811 -1.03963 D19 3.11426 0.00007 0.00000 0.02117 0.02117 3.13543 D20 -1.07118 0.00006 0.00000 0.02079 0.02079 -1.05039 D21 1.01681 0.00005 0.00000 0.02077 0.02077 1.03757 D22 0.98284 0.00006 0.00000 0.02083 0.02083 1.00367 D23 3.08058 0.00005 0.00000 0.02045 0.02045 3.10103 D24 -1.11462 0.00004 0.00000 0.02043 0.02043 -1.09419 D25 -1.03704 0.00005 0.00000 0.02088 0.02088 -1.01616 D26 1.06070 0.00004 0.00000 0.02050 0.02050 1.08120 D27 -3.13449 0.00004 0.00000 0.02048 0.02048 -3.11402 D28 -3.12445 -0.00011 0.00000 0.01427 0.01423 -3.11021 D29 0.87746 -0.00002 0.00000 0.00939 0.00940 0.88686 D30 -1.13374 0.00004 0.00000 0.00716 0.00720 -1.12654 D31 1.02253 -0.00010 0.00000 0.01429 0.01425 1.03678 D32 -1.25875 -0.00002 0.00000 0.00941 0.00942 -1.24933 D33 3.01324 0.00004 0.00000 0.00718 0.00722 3.02045 D34 -1.01249 -0.00004 0.00000 0.01648 0.01644 -0.99605 D35 2.98942 0.00004 0.00000 0.01160 0.01160 3.00102 D36 0.97822 0.00011 0.00000 0.00936 0.00940 0.98763 D37 0.93988 0.00002 0.00000 0.00665 0.00664 0.94652 D38 -2.93021 0.00023 0.00000 0.01432 0.01434 -2.91587 D39 -1.12352 0.00006 0.00000 0.00872 0.00880 -1.11471 D40 -3.06492 -0.00008 0.00000 0.01012 0.01010 -3.05482 D41 -0.65183 0.00013 0.00000 0.01779 0.01780 -0.63403 D42 1.15487 -0.00004 0.00000 0.01219 0.01226 1.16713 D43 -1.06964 -0.00006 0.00000 0.01055 0.01065 -1.05898 D44 1.34346 0.00016 0.00000 0.01822 0.01836 1.36181 D45 -3.13303 -0.00001 0.00000 0.01262 0.01282 -3.12021 D46 0.06751 0.00005 0.00000 -0.07531 -0.07529 -0.00779 D47 2.24309 -0.00011 0.00000 -0.07759 -0.07763 2.16546 D48 -1.99093 0.00002 0.00000 -0.07609 -0.07604 -2.06697 D49 3.13865 -0.00005 0.00000 -0.03739 -0.03727 3.10138 D50 -1.00335 -0.00006 0.00000 -0.03767 -0.03757 -1.04093 D51 1.05312 0.00001 0.00000 -0.03746 -0.03727 1.01585 D52 0.71750 -0.00003 0.00000 -0.04125 -0.04120 0.67630 D53 2.85869 -0.00004 0.00000 -0.04153 -0.04150 2.81719 D54 -1.36803 0.00003 0.00000 -0.04133 -0.04119 -1.40923 D55 -1.00404 -0.00012 0.00000 -0.03788 -0.03775 -1.04179 D56 1.13715 -0.00014 0.00000 -0.03816 -0.03806 1.09909 D57 -3.08957 -0.00006 0.00000 -0.03795 -0.03775 -3.12732 D58 1.79651 -0.00005 0.00000 0.00664 0.00669 1.80320 D59 -0.43720 0.00008 0.00000 0.00906 0.00922 -0.42798 D60 -2.43553 -0.00032 0.00000 0.00263 0.00276 -2.43277 D61 -0.75120 0.00005 0.00000 0.01398 0.01425 -0.73695 D62 1.42302 0.00001 0.00000 0.01367 0.01391 1.43692 D63 -2.79936 -0.00000 0.00000 0.01628 0.01658 -2.78277 D64 0.27277 0.00006 0.00000 0.04173 0.04192 0.31469 D65 -1.84710 0.00018 0.00000 0.04371 0.04394 -1.80316 D66 2.37858 0.00024 0.00000 0.04337 0.04349 2.42208 D67 0.64214 -0.00016 0.00000 -0.01950 -0.01939 0.62274 D68 -2.56359 -0.00008 0.00000 -0.03599 -0.03602 -2.59961 D69 2.91686 -0.00001 0.00000 0.08655 0.08658 3.00344 D70 2.26007 -0.00005 0.00000 0.00781 0.00781 2.26788 D71 -1.91596 -0.00001 0.00000 0.00779 0.00783 -1.90813 D72 0.17970 -0.00013 0.00000 0.00710 0.00714 0.18684 D73 0.74352 -0.00036 0.00000 -0.00691 -0.00689 0.73663 D74 -1.43369 -0.00000 0.00000 -0.00465 -0.00462 -1.43831 D75 2.93476 0.00009 0.00000 -0.00401 -0.00401 2.93076 Item Value Threshold Converged? Maximum Force 0.001902 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.126802 0.000060 NO RMS Displacement 0.026992 0.000040 NO Predicted change in Energy=-6.526487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042724 0.131671 0.128691 2 6 0 0.070114 -0.287046 1.599559 3 6 0 1.503645 -0.228500 2.138025 4 1 0 1.550374 -0.527105 3.191983 5 1 0 2.165825 -0.896330 1.572661 6 1 0 1.913911 0.786171 2.060063 7 1 0 -0.576408 0.359082 2.210860 8 1 0 -0.322774 -1.307506 1.716922 9 6 0 -1.470149 0.048655 -0.427488 10 1 0 -1.845245 -0.983846 -0.346526 11 1 0 -2.129044 0.666583 0.199052 12 6 0 -1.551880 0.509534 -1.884303 13 6 0 -2.844872 0.524820 -2.534671 14 6 0 -3.978481 1.280447 -1.887499 15 1 0 -4.888631 1.251722 -2.491090 16 1 0 -4.209011 0.903910 -0.887595 17 1 0 -3.645465 2.323540 -1.784831 18 1 0 -2.800376 0.646574 -3.614242 19 1 0 -0.798278 0.001878 -2.499392 20 1 0 0.323509 1.160246 0.003696 21 1 0 0.619563 -0.505060 -0.478215 22 1 0 -1.250936 1.709278 -1.855293 23 8 0 -0.887320 3.113318 -1.730873 24 6 0 -0.760181 3.520507 -3.034145 25 1 0 -1.322013 4.456348 -3.273164 26 1 0 0.291152 3.727712 -3.359309 27 1 0 -1.140073 2.772719 -3.779247 28 35 0 -3.726200 -1.638700 -2.704404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533463 0.000000 3 C 2.560938 1.532444 0.000000 4 H 3.515069 2.187376 1.096438 0.000000 5 H 2.831876 2.182648 1.097322 1.771246 0.000000 6 H 2.826126 2.182532 1.097248 1.771468 1.769699 7 H 2.161472 1.099619 2.162678 2.504223 3.082726 8 H 2.161513 1.099761 2.162727 2.508688 2.526460 9 C 1.534200 2.567883 3.937274 4.749277 4.256043 10 H 2.172393 2.818045 4.237760 4.925433 4.447429 11 H 2.154951 2.776171 4.213932 4.890874 4.772358 12 C 2.544107 3.924627 5.104905 6.038815 5.267673 13 C 3.885884 5.123293 6.427378 7.295156 6.633018 14 C 4.568905 5.568459 6.966741 7.722476 7.379943 15 H 5.621440 6.609869 8.030004 8.770538 8.419831 16 H 4.357424 5.090700 6.562864 7.201478 7.066276 17 H 4.630940 5.663461 6.958092 7.738967 7.443884 18 H 4.677533 6.024539 7.237329 8.162797 7.344907 19 H 2.737613 4.199878 5.182428 6.179623 5.116082 20 H 1.098962 2.169249 2.806545 3.810187 3.175733 21 H 1.101084 2.160224 2.775392 3.786457 2.598098 22 H 2.807991 4.203152 5.223915 6.190618 5.496755 23 O 3.614075 4.854990 5.643832 6.590110 6.025969 24 C 4.690681 6.054590 6.777264 7.777307 7.020870 25 H 5.649073 6.941270 7.695005 8.653527 8.018615 26 H 5.020870 6.384161 6.880584 7.912556 7.015732 27 H 4.842653 6.305416 7.142176 8.168562 7.282431 28 Br 4.972790 5.896021 7.265609 7.990323 7.318494 6 7 8 9 10 6 H 0.000000 7 H 2.531172 0.000000 8 H 3.082854 1.756651 0.000000 9 C 4.264235 2.802859 2.784625 0.000000 10 H 4.801655 3.154937 2.584665 1.101504 0.000000 11 H 4.452320 2.559807 3.076292 1.099332 1.761282 12 C 5.257971 4.212427 4.216771 1.530163 2.163563 13 C 6.620113 5.262458 5.272044 2.560628 2.839596 14 C 7.109700 5.405513 5.749222 3.152883 3.471645 15 H 8.197823 6.442081 6.715956 4.170353 4.342709 16 H 6.796523 4.805525 5.174622 2.905946 3.073071 17 H 6.932054 5.407750 6.040451 3.427751 4.030920 18 H 7.378463 6.241835 6.195018 3.504627 3.774720 19 H 5.362808 4.728984 4.440483 2.178620 2.588943 20 H 2.626395 2.514614 3.072885 2.153779 3.069736 21 H 3.128174 3.067281 2.520029 2.162422 2.514330 22 H 5.118436 4.337236 4.766885 2.200988 3.143644 23 O 5.256777 4.818687 5.634686 3.380926 4.429536 24 C 6.370111 6.126864 6.787759 4.399144 5.356291 25 H 7.237728 6.886075 7.689047 5.248578 6.199572 26 H 6.376175 6.567124 7.176242 5.023268 5.986638 27 H 6.882640 6.482650 6.893772 4.331716 5.137376 28 Br 7.771164 6.170263 5.589376 3.622331 3.086489 11 12 13 14 15 11 H 0.000000 12 C 2.167522 0.000000 13 C 2.829443 1.447425 0.000000 14 C 2.854985 2.546117 1.508268 0.000000 15 H 3.898021 3.471735 2.169617 1.092483 0.000000 16 H 2.358684 2.865188 2.171968 1.093038 1.775965 17 H 2.996803 2.771933 2.106799 1.099764 1.786912 18 H 3.871989 2.137805 1.087326 2.184346 2.447138 19 H 3.081294 1.097253 2.112643 3.481788 4.277052 20 H 2.509360 2.739535 4.109223 4.700871 5.779164 21 H 3.063703 2.778785 4.158361 5.129924 6.121940 22 H 2.465486 1.237253 2.098840 2.761238 3.721078 23 O 3.354549 2.691630 3.343414 3.597113 4.478164 24 C 4.524625 3.318868 3.683686 4.085354 4.741982 25 H 5.202874 4.190359 4.280348 4.366146 4.858192 26 H 5.281079 3.991125 4.557761 5.136642 5.806417 27 H 4.608768 2.980337 3.083563 3.723190 4.245524 28 Br 4.036743 3.164671 2.342300 3.041776 3.122706 16 17 18 19 20 16 H 0.000000 17 H 1.771430 0.000000 18 H 3.079785 2.621667 0.000000 19 H 3.878743 3.742618 2.380529 0.000000 20 H 4.626430 4.506090 4.807494 2.977528 0.000000 21 H 5.046574 5.281921 4.780889 2.520399 1.758730 22 H 3.214851 2.473066 2.573715 1.880154 2.497229 23 O 4.077528 2.869499 3.645776 3.206183 2.879119 24 C 4.832048 3.364280 3.571890 3.559236 3.996711 25 H 5.161929 3.487468 4.100764 4.551409 4.930501 26 H 5.859581 4.466278 4.372179 3.975947 4.231163 27 H 4.612210 3.233643 2.702652 3.071224 4.364952 28 Br 3.162083 4.068351 2.628199 3.362477 5.618545 21 22 23 24 25 21 H 0.000000 22 H 3.209112 0.000000 23 O 4.114912 1.455686 0.000000 24 C 4.964037 2.216096 1.371308 0.000000 25 H 6.016396 3.092216 2.090777 1.117400 0.000000 26 H 5.130781 2.951978 2.101923 1.119807 1.772183 27 H 4.973627 2.201090 2.091824 1.121909 1.767435 28 Br 5.012655 4.249339 5.620380 5.960152 6.576717 26 27 28 26 H 0.000000 27 H 1.771091 0.000000 28 Br 6.735458 5.225320 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 -2.350965 -0.648873 0.271703 2 6 0 -3.226969 -1.682885 -0.445894 3 6 0 -4.630855 -1.809462 0.155328 4 1 0 -5.233842 -2.550669 -0.382440 5 1 0 -4.583964 -2.117790 1.207399 6 1 0 -5.165460 -0.852077 0.115763 7 1 0 -3.307761 -1.413978 -1.509061 8 1 0 -2.727897 -2.662483 -0.417817 9 6 0 -0.933855 -0.535780 -0.305167 10 1 0 -0.422050 -1.508798 -0.237326 11 1 0 -1.007151 -0.299447 -1.376290 12 6 0 -0.101097 0.530819 0.409172 13 6 0 1.248072 0.780222 -0.051892 14 6 0 1.473261 1.108202 -1.506744 15 1 0 2.523969 1.314652 -1.723331 16 1 0 1.129285 0.309480 -2.168903 17 1 0 0.876025 2.005544 -1.724844 18 1 0 1.848704 1.379727 0.627896 19 1 0 -0.135096 0.391786 1.497051 20 1 0 -2.827953 0.340194 0.227589 21 1 0 -2.287092 -0.910688 1.339298 22 1 0 -0.672578 1.599543 0.160108 23 8 0 -1.405683 2.809786 -0.181786 24 6 0 -0.806650 3.768529 0.594395 25 1 0 -0.504536 4.684453 0.030131 26 1 0 -1.436772 4.148166 1.438663 27 1 0 0.140310 3.423016 1.086907 28 35 0 2.600391 -1.109244 0.243945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7808916 0.3997629 0.2845564 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 784.3294433568 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000220 -0.000136 -0.001451 Ang= 0.17 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1745 505. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 2139 2038. Error on total polarization charges = 0.01236 SCF Done: E(RB3LYP) = -2962.69823959 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022588 -0.000012098 0.000041006 2 6 0.000021819 0.000010862 -0.000022461 3 6 -0.000006252 0.000023995 0.000000566 4 1 0.000001243 0.000004177 -0.000000339 5 1 0.000005863 0.000020850 -0.000002284 6 1 -0.000001619 0.000018131 0.000009964 7 1 -0.000010472 0.000012885 -0.000008751 8 1 0.000014001 -0.000000884 0.000008773 9 6 0.000029812 0.000010091 0.000018434 10 1 -0.000010322 0.000017050 0.000008842 11 1 0.000020396 0.000025032 0.000002919 12 6 -0.000285824 0.000108366 0.000079729 13 6 -0.000063703 -0.000072967 -0.000123460 14 6 -0.000078761 -0.000043783 -0.000128300 15 1 0.000015932 0.000032658 -0.000006887 16 1 0.000001529 -0.000113946 0.000017317 17 1 -0.000015293 0.000106023 0.000025268 18 1 -0.000082530 0.000019259 0.000006643 19 1 0.000001820 -0.000012288 -0.000005958 20 1 0.000020147 0.000007644 -0.000001808 21 1 -0.000000584 0.000004360 -0.000002025 22 1 0.000814880 -0.000185474 0.000090077 23 8 -0.000300756 0.000037192 -0.000137707 24 6 -0.000081477 0.000083091 0.000069403 25 1 0.000005451 -0.000011590 -0.000026913 26 1 0.000012465 -0.000008528 0.000022904 27 1 -0.000044654 -0.000067244 0.000014304 28 35 0.000039475 -0.000012865 0.000050745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814880 RMS 0.000111296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216065 RMS 0.000035412 Search for a saddle point. Step number 70 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04881 -0.00001 0.00177 0.00202 0.00238 Eigenvalues --- 0.00266 0.00353 0.00435 0.00690 0.00964 Eigenvalues --- 0.01439 0.01879 0.02257 0.02737 0.02832 Eigenvalues --- 0.03228 0.03614 0.03887 0.03969 0.03994 Eigenvalues --- 0.04017 0.04073 0.04218 0.04592 0.04712 Eigenvalues --- 0.04720 0.05102 0.05844 0.06318 0.06804 Eigenvalues --- 0.06848 0.07064 0.07207 0.07304 0.07474 Eigenvalues --- 0.07588 0.08210 0.08678 0.09919 0.10929 Eigenvalues --- 0.11483 0.11810 0.12486 0.12878 0.13428 Eigenvalues --- 0.13536 0.13630 0.14207 0.15181 0.16120 Eigenvalues --- 0.16597 0.18248 0.19944 0.22462 0.22826 Eigenvalues --- 0.26782 0.27338 0.27522 0.27775 0.28406 Eigenvalues --- 0.29401 0.30935 0.31169 0.32104 0.32234 Eigenvalues --- 0.32409 0.32855 0.33230 0.33302 0.33326 Eigenvalues --- 0.33461 0.33515 0.33669 0.33700 0.34475 Eigenvalues --- 0.35182 0.37770 0.40543 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71172 0.46325 0.40182 -0.11838 -0.10776 A35 D61 D63 D52 R26 1 -0.09064 -0.08154 -0.07320 -0.06426 0.06349 RFO step: Lambda0=3.347761270D-10 Lambda=-5.84083865D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.02647924 RMS(Int)= 0.01471247 Iteration 2 RMS(Cart)= 0.01768456 RMS(Int)= 0.00028391 Iteration 3 RMS(Cart)= 0.00026167 RMS(Int)= 0.00017156 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00004 0.00000 -0.00040 -0.00040 2.89743 R2 2.89922 -0.00001 0.00000 -0.00019 -0.00019 2.89903 R3 2.07674 0.00001 0.00000 0.00015 0.00015 2.07689 R4 2.08075 0.00000 0.00000 0.00001 0.00001 2.08076 R5 2.89590 -0.00001 0.00000 -0.00009 -0.00009 2.89581 R6 2.07798 0.00000 0.00000 0.00005 0.00005 2.07803 R7 2.07825 0.00001 0.00000 -0.00002 -0.00002 2.07823 R8 2.07197 -0.00000 0.00000 -0.00002 -0.00002 2.07195 R9 2.07364 0.00000 0.00000 0.00006 0.00006 2.07370 R10 2.07350 0.00000 0.00000 -0.00004 -0.00004 2.07346 R11 2.08154 -0.00001 0.00000 -0.00020 -0.00020 2.08134 R12 2.07744 0.00000 0.00000 0.00001 0.00001 2.07745 R13 2.89159 0.00001 0.00000 0.00007 0.00007 2.89166 R14 2.73524 0.00022 0.00000 0.00495 0.00508 2.74032 R15 2.07351 0.00001 0.00000 0.00023 0.00023 2.07374 R16 2.33807 0.00000 0.00000 -0.00496 -0.00502 2.33305 R17 2.85021 0.00003 0.00000 0.00056 0.00073 2.85094 R18 2.05475 -0.00001 0.00000 -0.00030 -0.00030 2.05445 R19 4.42631 0.00001 0.00000 0.00201 0.00198 4.42829 R20 2.06449 -0.00001 0.00000 -0.00004 -0.00004 2.06445 R21 2.06554 0.00007 0.00000 0.00082 0.00085 2.06639 R22 2.07825 0.00009 0.00000 0.00093 0.00099 2.07924 R23 5.97547 -0.00003 0.00000 -0.00054 -0.00050 5.97497 R24 6.11070 -0.00000 0.00000 -0.29122 -0.29138 5.81932 R25 2.75085 -0.00003 0.00000 0.00549 0.00541 2.75626 R26 2.59140 -0.00008 0.00000 -0.00247 -0.00243 2.58897 R27 2.11158 -0.00001 0.00000 -0.00008 -0.00008 2.11150 R28 2.11613 0.00001 0.00000 0.00045 0.00045 2.11657 R29 2.12010 0.00004 0.00000 0.00104 0.00109 2.12119 A1 1.98385 -0.00000 0.00000 0.00065 0.00065 1.98451 A2 1.91786 0.00001 0.00000 -0.00060 -0.00060 1.91726 A3 1.90343 -0.00001 0.00000 -0.00071 -0.00071 1.90272 A4 1.89597 0.00001 0.00000 0.00167 0.00167 1.89763 A5 1.90553 -0.00000 0.00000 -0.00054 -0.00054 1.90499 A6 1.85261 -0.00000 0.00000 -0.00055 -0.00055 1.85206 A7 1.97734 0.00001 0.00000 -0.00022 -0.00022 1.97712 A8 1.90659 -0.00000 0.00000 0.00042 0.00042 1.90701 A9 1.90650 -0.00000 0.00000 -0.00050 -0.00050 1.90600 A10 1.90945 0.00001 0.00000 0.00029 0.00029 1.90974 A11 1.90937 -0.00001 0.00000 -0.00013 -0.00013 1.90924 A12 1.85027 0.00000 0.00000 0.00017 0.00017 1.85044 A13 1.94682 -0.00001 0.00000 -0.00013 -0.00013 1.94669 A14 1.93929 -0.00000 0.00000 -0.00013 -0.00013 1.93917 A15 1.93921 0.00001 0.00000 0.00022 0.00022 1.93942 A16 1.87947 0.00000 0.00000 -0.00012 -0.00012 1.87934 A17 1.87991 0.00000 0.00000 0.00017 0.00017 1.88007 A18 1.87607 -0.00000 0.00000 0.00000 0.00000 1.87608 A19 1.91868 -0.00001 0.00000 -0.00069 -0.00069 1.91799 A20 1.89718 0.00000 0.00000 0.00079 0.00079 1.89797 A21 1.95902 0.00001 0.00000 -0.00020 -0.00020 1.95882 A22 1.85552 0.00000 0.00000 0.00100 0.00100 1.85652 A23 1.91146 -0.00001 0.00000 -0.00071 -0.00071 1.91075 A24 1.91909 0.00000 0.00000 -0.00011 -0.00011 1.91898 A25 2.06995 0.00004 0.00000 -0.00082 -0.00086 2.06909 A26 1.93656 0.00000 0.00000 -0.00088 -0.00087 1.93569 A27 1.83045 -0.00004 0.00000 -0.00178 -0.00191 1.82854 A28 1.94608 -0.00004 0.00000 -0.00292 -0.00293 1.94315 A29 1.79013 0.00004 0.00000 0.00223 0.00234 1.79247 A30 1.86996 0.00001 0.00000 0.00549 0.00554 1.87550 A31 2.07590 0.00005 0.00000 -0.00077 -0.00056 2.07534 A32 1.99407 0.00003 0.00000 0.00384 0.00378 1.99785 A33 1.93791 -0.00007 0.00000 -0.00418 -0.00429 1.93362 A34 1.98306 -0.00007 0.00000 -0.00391 -0.00400 1.97906 A35 1.78344 0.00001 0.00000 0.00402 0.00398 1.78742 A36 1.61769 0.00002 0.00000 0.00132 0.00138 1.61908 A37 1.95618 0.00001 0.00000 0.00035 0.00030 1.95648 A38 1.95892 -0.00005 0.00000 -0.00120 -0.00119 1.95773 A39 1.86256 0.00001 0.00000 -0.00048 -0.00051 1.86205 A40 1.89721 0.00002 0.00000 0.00106 0.00110 1.89831 A41 1.90581 -0.00002 0.00000 0.00082 0.00075 1.90656 A42 1.88094 0.00002 0.00000 -0.00057 -0.00046 1.88048 A43 1.28616 0.00004 0.00000 0.00544 0.00542 1.29158 A44 1.88471 -0.00011 0.00000 0.00854 0.00790 1.89261 A45 3.07900 0.00018 0.00000 0.00449 0.00369 3.08269 A46 1.80116 0.00006 0.00000 -0.00653 -0.00568 1.79548 A47 1.98817 0.00006 0.00000 0.00199 0.00160 1.98977 A48 2.00199 -0.00007 0.00000 -0.00110 -0.00101 2.00098 A49 1.98436 -0.00001 0.00000 -0.00323 -0.00260 1.98176 A50 1.82862 0.00000 0.00000 0.00111 0.00112 1.82973 A51 1.81926 -0.00001 0.00000 -0.00142 -0.00143 1.81783 A52 1.82181 0.00003 0.00000 0.00296 0.00260 1.82441 A53 1.51609 0.00008 0.00000 0.03894 0.03962 1.55571 A54 0.75699 0.00001 0.00000 -0.00003 0.00000 0.75700 D1 3.12090 -0.00001 0.00000 0.01659 0.01659 3.13749 D2 -1.02893 -0.00000 0.00000 0.01712 0.01712 -1.01182 D3 0.98771 -0.00000 0.00000 0.01727 0.01727 1.00498 D4 -1.03354 0.00001 0.00000 0.01876 0.01876 -1.01478 D5 1.09981 0.00001 0.00000 0.01929 0.01929 1.11910 D6 3.11646 0.00001 0.00000 0.01945 0.01945 3.13590 D7 0.99045 0.00000 0.00000 0.01735 0.01735 1.00780 D8 3.12380 0.00001 0.00000 0.01788 0.01788 -3.14150 D9 -1.14274 0.00001 0.00000 0.01804 0.01804 -1.12470 D10 -1.03682 0.00001 0.00000 0.01931 0.01931 -1.01751 D11 0.98756 0.00001 0.00000 0.02057 0.02057 1.00813 D12 3.11427 0.00003 0.00000 0.02085 0.02085 3.13512 D13 3.10553 -0.00000 0.00000 0.01841 0.01841 3.12394 D14 -1.15328 -0.00000 0.00000 0.01967 0.01967 -1.13361 D15 0.97343 0.00001 0.00000 0.01995 0.01995 0.99338 D16 1.09247 0.00000 0.00000 0.01845 0.01845 1.11091 D17 3.11685 0.00000 0.00000 0.01971 0.01971 3.13655 D18 -1.03963 0.00001 0.00000 0.01998 0.01998 -1.01964 D19 3.13543 0.00001 0.00000 0.00898 0.00898 -3.13877 D20 -1.05039 0.00001 0.00000 0.00865 0.00865 -1.04174 D21 1.03757 0.00001 0.00000 0.00871 0.00871 1.04629 D22 1.00367 0.00001 0.00000 0.00838 0.00838 1.01205 D23 3.10103 0.00001 0.00000 0.00805 0.00805 3.10908 D24 -1.09419 0.00001 0.00000 0.00811 0.00811 -1.08608 D25 -1.01616 0.00001 0.00000 0.00809 0.00809 -1.00807 D26 1.08120 0.00000 0.00000 0.00775 0.00775 1.08896 D27 -3.11402 0.00000 0.00000 0.00782 0.00782 -3.10620 D28 -3.11021 -0.00005 0.00000 -0.00615 -0.00617 -3.11639 D29 0.88686 -0.00002 0.00000 -0.00002 -0.00002 0.88684 D30 -1.12654 -0.00001 0.00000 -0.00506 -0.00504 -1.13158 D31 1.03678 -0.00004 0.00000 -0.00463 -0.00465 1.03213 D32 -1.24933 -0.00001 0.00000 0.00150 0.00150 -1.24783 D33 3.02045 0.00000 0.00000 -0.00354 -0.00352 3.01693 D34 -0.99605 -0.00004 0.00000 -0.00536 -0.00538 -1.00143 D35 3.00102 -0.00001 0.00000 0.00077 0.00078 3.00180 D36 0.98763 0.00000 0.00000 -0.00427 -0.00425 0.98337 D37 0.94652 -0.00000 0.00000 0.00561 0.00563 0.95215 D38 -2.91587 -0.00001 0.00000 0.00299 0.00304 -2.91283 D39 -1.11471 -0.00001 0.00000 0.00420 0.00421 -1.11050 D40 -3.05482 -0.00001 0.00000 0.00037 0.00039 -3.05444 D41 -0.63403 -0.00002 0.00000 -0.00225 -0.00221 -0.63624 D42 1.16713 -0.00001 0.00000 -0.00104 -0.00104 1.16609 D43 -1.05898 0.00000 0.00000 0.00667 0.00679 -1.05219 D44 1.36181 -0.00001 0.00000 0.00405 0.00419 1.36601 D45 -3.12021 -0.00000 0.00000 0.00525 0.00537 -3.11485 D46 -0.00779 -0.00002 0.00000 -0.25798 -0.25797 -0.26575 D47 2.16546 0.00002 0.00000 -0.25866 -0.25870 1.90676 D48 -2.06697 -0.00001 0.00000 -0.25866 -0.25861 -2.32558 D49 3.10138 0.00001 0.00000 -0.00783 -0.00779 3.09359 D50 -1.04093 0.00001 0.00000 -0.00706 -0.00702 -1.04794 D51 1.01585 0.00001 0.00000 -0.00872 -0.00855 1.00729 D52 0.67630 -0.00002 0.00000 -0.00823 -0.00823 0.66807 D53 2.81719 -0.00002 0.00000 -0.00746 -0.00746 2.80973 D54 -1.40923 -0.00002 0.00000 -0.00911 -0.00899 -1.41822 D55 -1.04179 -0.00003 0.00000 -0.01052 -0.01053 -1.05232 D56 1.09909 -0.00003 0.00000 -0.00975 -0.00976 1.08934 D57 -3.12732 -0.00003 0.00000 -0.01141 -0.01129 -3.13861 D58 1.80320 0.00002 0.00000 0.00111 0.00131 1.80451 D59 -0.42798 -0.00002 0.00000 0.00181 0.00185 -0.42613 D60 -2.43277 0.00005 0.00000 0.00490 0.00501 -2.42775 D61 -0.73695 0.00002 0.00000 0.00625 0.00626 -0.73069 D62 1.43692 0.00002 0.00000 0.00665 0.00661 1.44354 D63 -2.78277 0.00003 0.00000 0.00788 0.00784 -2.77493 D64 0.31469 0.00001 0.00000 0.04081 0.04063 0.35532 D65 -1.80316 -0.00001 0.00000 0.04022 0.04015 -1.76301 D66 2.42208 -0.00003 0.00000 0.03882 0.03869 2.46077 D67 0.62274 -0.00000 0.00000 -0.00476 -0.00475 0.61799 D68 -2.59961 -0.00000 0.00000 0.00211 0.00164 -2.59797 D69 3.00344 0.00005 0.00000 0.33103 0.33107 -2.94867 D70 2.26788 0.00003 0.00000 0.01884 0.01861 2.28649 D71 -1.90813 0.00003 0.00000 0.02106 0.02060 -1.88753 D72 0.18684 0.00001 0.00000 0.02166 0.02127 0.20811 D73 0.73663 0.00008 0.00000 0.02616 0.02559 0.76222 D74 -1.43831 0.00002 0.00000 0.02665 0.02619 -1.41212 D75 2.93076 0.00001 0.00000 0.02489 0.02455 2.95531 Item Value Threshold Converged? Maximum Force 0.000216 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.228683 0.000060 NO RMS Displacement 0.039218 0.000040 NO Predicted change in Energy=-3.453856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034579 0.125387 0.142105 2 6 0 0.070824 -0.308766 1.608825 3 6 0 1.499947 -0.244880 2.158160 4 1 0 1.542853 -0.563494 3.206396 5 1 0 2.173163 -0.894487 1.584595 6 1 0 1.899625 0.775453 2.102617 7 1 0 -0.585541 0.324835 2.222788 8 1 0 -0.314259 -1.333787 1.711278 9 6 0 -1.460650 0.059684 -0.419560 10 1 0 -1.851085 -0.966443 -0.331800 11 1 0 -2.113111 0.693330 0.197959 12 6 0 -1.528552 0.508195 -1.880979 13 6 0 -2.820123 0.530086 -2.539917 14 6 0 -3.947619 1.309012 -1.908999 15 1 0 -4.852821 1.289887 -2.520323 16 1 0 -4.191662 0.943837 -0.907597 17 1 0 -3.598079 2.347709 -1.811199 18 1 0 -2.772498 0.638403 -3.620626 19 1 0 -0.779969 -0.017556 -2.487147 20 1 0 0.342424 1.151486 0.028606 21 1 0 0.623901 -0.511475 -0.468803 22 1 0 -1.214941 1.702087 -1.858655 23 8 0 -0.857397 3.111750 -1.747370 24 6 0 -0.820267 3.521319 -3.054211 25 1 0 -1.390139 4.461818 -3.252191 26 1 0 0.207603 3.719556 -3.452560 27 1 0 -1.261087 2.777450 -3.769974 28 35 0 -3.717929 -1.629773 -2.682194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533253 0.000000 3 C 2.560536 1.532398 0.000000 4 H 3.514645 2.187233 1.096428 0.000000 5 H 2.827552 2.182542 1.097354 1.771183 0.000000 6 H 2.829725 2.182631 1.097227 1.771551 1.769710 7 H 2.161615 1.099644 2.162871 2.507323 3.082935 8 H 2.160952 1.099751 2.162583 2.505513 2.529091 9 C 1.534100 2.568173 3.937326 4.749414 4.258131 10 H 2.171721 2.809323 4.236740 4.919350 4.457838 11 H 2.155452 2.786451 4.216256 4.898609 4.776617 12 C 2.543888 3.924813 5.104270 6.038495 5.261218 13 C 3.887965 5.125749 6.429269 7.297368 6.631283 14 C 4.573825 5.580338 6.973689 7.734263 7.384076 15 H 5.626725 6.621769 8.037498 8.782652 8.425336 16 H 4.364983 5.105897 6.573153 7.216762 7.078239 17 H 4.631699 5.675761 6.961839 7.751163 7.439791 18 H 4.681616 6.027335 7.240742 8.165478 7.341910 19 H 2.736605 4.193523 5.179630 6.173328 5.105789 20 H 1.099042 2.168685 2.797266 3.805329 3.155743 21 H 1.101090 2.159519 2.781989 3.788703 2.600645 22 H 2.807539 4.209529 5.224567 6.196210 5.484288 23 O 3.628430 4.881144 5.663674 6.618792 6.027953 24 C 4.729280 6.099795 6.836407 7.839976 7.069546 25 H 5.671281 6.965800 7.731592 8.693075 8.048704 26 H 5.089039 6.470217 6.990500 8.029265 7.108147 27 H 4.882839 6.342728 7.204204 8.227619 7.344971 28 Br 4.962290 5.874739 7.250737 7.967953 7.311026 6 7 8 9 10 6 H 0.000000 7 H 2.528546 0.000000 8 H 3.082746 1.756777 0.000000 9 C 4.262060 2.796091 2.792211 0.000000 10 H 4.798793 3.129684 2.582817 1.101398 0.000000 11 H 4.442580 2.563044 3.104063 1.099338 1.761860 12 C 5.262401 4.214712 4.215652 1.530202 2.162994 13 C 6.624904 5.264869 5.275039 2.562295 2.838030 14 C 7.111119 5.416995 5.769931 3.156622 3.472854 15 H 8.199497 6.452760 6.737110 4.175336 4.346387 16 H 6.796582 4.815245 5.203877 2.911758 3.075552 17 H 6.929264 5.425906 6.061743 3.426415 4.027929 18 H 7.389386 6.247127 6.193680 3.507518 3.773714 19 H 5.373549 4.726365 4.424492 2.178121 2.587122 20 H 2.620648 2.521687 3.072328 2.154985 3.070342 21 H 3.145769 3.067055 2.511791 2.161944 2.520183 22 H 5.123559 4.353291 4.772021 2.197465 3.139589 23 O 5.280327 4.858287 5.658626 3.382618 4.429776 24 C 6.444414 6.174085 6.821876 4.397089 5.349217 25 H 7.286001 6.909226 7.706010 5.235223 6.181196 26 H 6.510812 6.660539 7.243883 5.037541 5.994658 27 H 6.963147 6.510367 6.916855 4.318721 5.117214 28 Br 7.761215 6.139316 5.565535 3.615119 3.073999 11 12 13 14 15 11 H 0.000000 12 C 2.167480 0.000000 13 C 2.832398 1.450115 0.000000 14 C 2.860727 2.548329 1.508653 0.000000 15 H 3.905246 3.474272 2.170149 1.092462 0.000000 16 H 2.367569 2.868695 2.171815 1.093487 1.777010 17 H 2.996467 2.769769 2.107131 1.100288 1.787798 18 H 3.875487 2.142599 1.087167 2.181810 2.441893 19 H 3.080978 1.097374 2.113036 3.482534 4.277690 20 H 2.503646 2.749707 4.121305 4.709947 5.788503 21 H 3.063880 2.768938 4.151585 5.127098 6.119487 22 H 2.460480 1.234595 2.101026 2.761263 3.720468 23 O 3.348116 2.691987 3.338475 3.581266 4.458706 24 C 4.499509 3.310144 3.634749 3.998268 4.639593 25 H 5.160206 4.186946 4.243902 4.276103 4.752573 26 H 5.279208 3.974536 4.491409 5.045708 5.690364 27 H 4.562236 2.964685 2.999047 3.582876 4.083507 28 Br 4.033303 3.163263 2.343350 3.047466 3.136653 16 17 18 19 20 16 H 0.000000 17 H 1.771917 0.000000 18 H 3.076986 2.622467 0.000000 19 H 3.880580 3.740739 2.384372 0.000000 20 H 4.634386 4.510365 4.825235 2.992564 0.000000 21 H 5.049765 5.272767 4.774069 2.507692 1.758432 22 H 3.215637 2.469499 2.581075 1.881854 2.508048 23 O 4.064774 2.845905 3.646114 3.216492 2.904530 24 C 4.755804 3.261699 3.527497 3.584246 4.058537 25 H 5.071671 3.379485 4.082299 4.585018 4.972294 26 H 5.790939 4.365689 4.289842 3.984134 4.328011 27 H 4.488163 3.079450 2.623393 3.112745 4.432180 28 Br 3.161817 4.073495 2.630422 3.356918 5.618747 21 22 23 24 25 21 H 0.000000 22 H 3.195760 0.000000 23 O 4.117856 1.458552 0.000000 24 C 5.003337 2.212403 1.370021 0.000000 25 H 6.044605 3.096572 2.090690 1.117358 0.000000 26 H 5.194009 2.938426 2.100315 1.120042 1.773099 27 H 5.026722 2.193553 2.089413 1.122487 1.766875 28 Br 5.000118 4.247877 5.615922 5.921874 6.546067 26 27 28 26 H 0.000000 27 H 1.773517 0.000000 28 Br 6.679714 5.161682 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 -2.364805 -0.621970 0.271941 2 6 0 -3.245282 -1.654234 -0.442242 3 6 0 -4.655949 -1.758384 0.147175 4 1 0 -5.259189 -2.505440 -0.382129 5 1 0 -4.621746 -2.046707 1.205422 6 1 0 -5.182782 -0.797993 0.083894 7 1 0 -3.312926 -1.397162 -1.509273 8 1 0 -2.757274 -2.638766 -0.397548 9 6 0 -0.948195 -0.513807 -0.306835 10 1 0 -0.446778 -1.493126 -0.255915 11 1 0 -1.020945 -0.258046 -1.373530 12 6 0 -0.102366 0.531108 0.424085 13 6 0 1.253202 0.768465 -0.033003 14 6 0 1.483126 1.120966 -1.481766 15 1 0 2.535691 1.322729 -1.693593 16 1 0 1.132306 0.336520 -2.157995 17 1 0 0.892464 2.026957 -1.684083 18 1 0 1.865388 1.346975 0.654373 19 1 0 -0.135683 0.372366 1.509405 20 1 0 -2.840251 0.367957 0.228495 21 1 0 -2.299769 -0.883191 1.339617 22 1 0 -0.660162 1.607320 0.189865 23 8 0 -1.362492 2.839672 -0.149860 24 6 0 -0.680283 3.787287 0.566780 25 1 0 -0.384449 4.683666 -0.031114 26 1 0 -1.238811 4.200204 1.445439 27 1 0 0.286427 3.413637 0.997865 28 35 0 2.568907 -1.152339 0.232940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7750180 0.4035339 0.2849750 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 784.8558166531 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999964 -0.001437 -0.000652 0.008318 Ang= -0.97 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1441 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2144 2013. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69823197 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048241 0.000010388 -0.000065593 2 6 -0.000051079 -0.000008495 0.000057476 3 6 0.000016347 -0.000022856 0.000009498 4 1 0.000004045 0.000035590 0.000011783 5 1 -0.000001569 0.000010682 0.000016496 6 1 -0.000000425 0.000012423 -0.000008489 7 1 0.000039827 0.000026528 0.000022454 8 1 -0.000043331 0.000041833 0.000018494 9 6 -0.000077334 -0.000180504 -0.000061907 10 1 -0.000080409 0.000005464 0.000037758 11 1 0.000026810 -0.000055757 0.000003127 12 6 -0.001335362 0.000147742 -0.000634902 13 6 0.000429282 0.000219631 0.000502067 14 6 0.000304526 -0.000244231 0.000400712 15 1 -0.000022466 -0.000025667 0.000035396 16 1 -0.000078272 0.000063698 -0.000211262 17 1 -0.000151387 -0.000229282 0.000033740 18 1 0.000379571 -0.000318429 -0.000029084 19 1 0.000090042 0.000183421 0.000064148 20 1 0.000029753 -0.000014229 -0.000005743 21 1 0.000026861 0.000036298 0.000026863 22 1 0.000552142 -0.000451017 -0.000165233 23 8 -0.000484902 0.000470207 0.000324514 24 6 0.000248877 -0.000086740 -0.000062257 25 1 -0.000015256 0.000078304 0.000088907 26 1 -0.000101691 -0.000016878 -0.000233132 27 1 0.000287420 0.000027698 -0.000235830 28 35 -0.000040261 0.000284178 0.000060000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335362 RMS 0.000243653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104368 RMS 0.000126792 Search for a saddle point. Step number 71 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 67 68 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04854 0.00018 0.00143 0.00174 0.00187 Eigenvalues --- 0.00262 0.00357 0.00376 0.00673 0.01008 Eigenvalues --- 0.01403 0.01960 0.02228 0.02752 0.02797 Eigenvalues --- 0.03220 0.03613 0.03899 0.03969 0.03994 Eigenvalues --- 0.04018 0.04074 0.04230 0.04576 0.04712 Eigenvalues --- 0.04720 0.05077 0.05842 0.06302 0.06789 Eigenvalues --- 0.06857 0.07057 0.07239 0.07305 0.07477 Eigenvalues --- 0.07592 0.08210 0.08621 0.09911 0.10931 Eigenvalues --- 0.11499 0.11812 0.12486 0.12885 0.13442 Eigenvalues --- 0.13541 0.13710 0.14238 0.15250 0.16120 Eigenvalues --- 0.16600 0.18203 0.19938 0.22499 0.22849 Eigenvalues --- 0.26788 0.27333 0.27498 0.27775 0.28407 Eigenvalues --- 0.29402 0.30938 0.31189 0.32105 0.32235 Eigenvalues --- 0.32410 0.32855 0.33230 0.33301 0.33326 Eigenvalues --- 0.33463 0.33515 0.33661 0.33700 0.34475 Eigenvalues --- 0.35182 0.37895 0.40715 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71129 -0.46354 -0.40239 0.11788 0.10795 A35 D61 D63 R26 D52 1 0.09067 0.08141 0.07374 -0.06368 0.06301 RFO step: Lambda0=6.037819385D-07 Lambda=-5.78453660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02139058 RMS(Int)= 0.00073005 Iteration 2 RMS(Cart)= 0.00031868 RMS(Int)= 0.00004890 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00004887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89743 0.00007 0.00000 0.00027 0.00027 2.89770 R2 2.89903 0.00010 0.00000 0.00014 0.00014 2.89917 R3 2.07689 -0.00001 0.00000 -0.00003 -0.00003 2.07685 R4 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08073 R5 2.89581 0.00003 0.00000 0.00008 0.00008 2.89589 R6 2.07803 -0.00001 0.00000 -0.00005 -0.00005 2.07798 R7 2.07823 -0.00001 0.00000 -0.00001 -0.00001 2.07822 R8 2.07195 -0.00000 0.00000 -0.00000 -0.00000 2.07195 R9 2.07370 -0.00000 0.00000 -0.00004 -0.00004 2.07366 R10 2.07346 0.00000 0.00000 0.00003 0.00003 2.07349 R11 2.08134 0.00003 0.00000 0.00008 0.00008 2.08142 R12 2.07745 -0.00005 0.00000 -0.00002 -0.00002 2.07742 R13 2.89166 0.00005 0.00000 0.00014 0.00014 2.89180 R14 2.74032 -0.00110 0.00000 -0.00458 -0.00454 2.73578 R15 2.07374 -0.00007 0.00000 -0.00020 -0.00020 2.07354 R16 2.33305 0.00006 0.00000 0.00262 0.00259 2.33564 R17 2.85094 -0.00010 0.00000 -0.00099 -0.00094 2.85001 R18 2.05445 0.00001 0.00000 0.00010 0.00010 2.05455 R19 4.42829 -0.00014 0.00000 0.00187 0.00186 4.43015 R20 2.06445 -0.00000 0.00000 0.00004 0.00004 2.06449 R21 2.06639 -0.00019 0.00000 -0.00062 -0.00061 2.06578 R22 2.07924 -0.00015 0.00000 -0.00054 -0.00052 2.07872 R23 5.97497 -0.00016 0.00000 -0.00257 -0.00256 5.97240 R24 5.81932 0.00022 0.00000 0.16101 0.16096 5.98028 R25 2.75626 0.00036 0.00000 -0.00159 -0.00162 2.75464 R26 2.58897 0.00020 0.00000 0.00147 0.00149 2.59046 R27 2.11150 0.00006 0.00000 0.00007 0.00007 2.11157 R28 2.11657 -0.00002 0.00000 -0.00027 -0.00027 2.11630 R29 2.12119 -0.00001 0.00000 -0.00040 -0.00037 2.12082 A1 1.98451 0.00002 0.00000 -0.00020 -0.00020 1.98430 A2 1.91726 -0.00004 0.00000 0.00012 0.00012 1.91738 A3 1.90272 0.00002 0.00000 0.00038 0.00038 1.90310 A4 1.89763 0.00005 0.00000 -0.00061 -0.00061 1.89703 A5 1.90499 -0.00002 0.00000 0.00015 0.00015 1.90514 A6 1.85206 -0.00002 0.00000 0.00018 0.00018 1.85224 A7 1.97712 -0.00005 0.00000 -0.00003 -0.00003 1.97708 A8 1.90701 0.00002 0.00000 -0.00020 -0.00020 1.90681 A9 1.90600 0.00002 0.00000 0.00033 0.00033 1.90634 A10 1.90974 0.00001 0.00000 -0.00015 -0.00015 1.90959 A11 1.90924 0.00002 0.00000 0.00011 0.00011 1.90935 A12 1.85044 -0.00001 0.00000 -0.00007 -0.00007 1.85038 A13 1.94669 0.00002 0.00000 0.00013 0.00013 1.94682 A14 1.93917 0.00000 0.00000 0.00003 0.00003 1.93919 A15 1.93942 -0.00001 0.00000 -0.00012 -0.00012 1.93930 A16 1.87934 -0.00000 0.00000 0.00009 0.00009 1.87943 A17 1.88007 -0.00001 0.00000 -0.00010 -0.00010 1.87998 A18 1.87608 -0.00000 0.00000 -0.00003 -0.00003 1.87605 A19 1.91799 0.00001 0.00000 0.00054 0.00054 1.91852 A20 1.89797 0.00004 0.00000 -0.00018 -0.00018 1.89779 A21 1.95882 -0.00008 0.00000 -0.00006 -0.00006 1.95876 A22 1.85652 -0.00004 0.00000 -0.00070 -0.00070 1.85582 A23 1.91075 0.00006 0.00000 0.00028 0.00028 1.91103 A24 1.91898 0.00001 0.00000 0.00008 0.00008 1.91906 A25 2.06909 -0.00013 0.00000 0.00057 0.00056 2.06965 A26 1.93569 -0.00002 0.00000 0.00042 0.00042 1.93611 A27 1.82854 0.00007 0.00000 0.00098 0.00095 1.82950 A28 1.94315 0.00011 0.00000 0.00234 0.00234 1.94548 A29 1.79247 0.00005 0.00000 -0.00114 -0.00111 1.79136 A30 1.87550 -0.00007 0.00000 -0.00410 -0.00409 1.87141 A31 2.07534 -0.00006 0.00000 0.00025 0.00031 2.07565 A32 1.99785 -0.00022 0.00000 -0.00242 -0.00245 1.99540 A33 1.93362 0.00012 0.00000 0.00221 0.00217 1.93579 A34 1.97906 0.00030 0.00000 0.00441 0.00438 1.98344 A35 1.78742 -0.00008 0.00000 -0.00286 -0.00287 1.78455 A36 1.61908 -0.00005 0.00000 -0.00239 -0.00237 1.61670 A37 1.95648 0.00002 0.00000 0.00014 0.00012 1.95660 A38 1.95773 0.00016 0.00000 0.00084 0.00084 1.95858 A39 1.86205 -0.00004 0.00000 0.00046 0.00047 1.86252 A40 1.89831 -0.00010 0.00000 -0.00101 -0.00100 1.89731 A41 1.90656 -0.00003 0.00000 -0.00089 -0.00091 1.90565 A42 1.88048 -0.00001 0.00000 0.00046 0.00048 1.88096 A43 1.29158 -0.00009 0.00000 -0.00130 -0.00131 1.29027 A44 1.89261 0.00020 0.00000 -0.00522 -0.00537 1.88724 A45 3.08269 -0.00026 0.00000 -0.00142 -0.00160 3.08109 A46 1.79548 -0.00011 0.00000 0.00205 0.00230 1.79777 A47 1.98977 -0.00021 0.00000 -0.00138 -0.00150 1.98827 A48 2.00098 0.00035 0.00000 0.00139 0.00141 2.00239 A49 1.98176 -0.00005 0.00000 0.00140 0.00160 1.98336 A50 1.82973 -0.00004 0.00000 -0.00068 -0.00068 1.82906 A51 1.81783 0.00014 0.00000 0.00116 0.00115 1.81898 A52 1.82441 -0.00021 0.00000 -0.00209 -0.00220 1.82221 A53 1.55571 -0.00013 0.00000 -0.02249 -0.02229 1.53342 A54 0.75700 0.00002 0.00000 0.00033 0.00034 0.75734 D1 3.13749 -0.00004 0.00000 -0.01154 -0.01154 3.12595 D2 -1.01182 -0.00005 0.00000 -0.01190 -0.01190 -1.02371 D3 1.00498 -0.00004 0.00000 -0.01190 -0.01190 0.99308 D4 -1.01478 -0.00000 0.00000 -0.01238 -0.01238 -1.02716 D5 1.11910 -0.00001 0.00000 -0.01273 -0.01273 1.10637 D6 3.13590 -0.00000 0.00000 -0.01274 -0.01274 3.12316 D7 1.00780 -0.00004 0.00000 -0.01187 -0.01187 0.99593 D8 -3.14150 -0.00005 0.00000 -0.01223 -0.01223 3.12945 D9 -1.12470 -0.00004 0.00000 -0.01224 -0.01224 -1.13694 D10 -1.01751 -0.00002 0.00000 -0.01231 -0.01231 -1.02981 D11 1.00813 -0.00004 0.00000 -0.01295 -0.01295 0.99519 D12 3.13512 -0.00005 0.00000 -0.01300 -0.01300 3.12212 D13 3.12394 -0.00001 0.00000 -0.01188 -0.01188 3.11206 D14 -1.13361 -0.00003 0.00000 -0.01252 -0.01252 -1.14613 D15 0.99338 -0.00004 0.00000 -0.01257 -0.01258 0.98081 D16 1.11091 -0.00000 0.00000 -0.01184 -0.01184 1.09907 D17 3.13655 -0.00002 0.00000 -0.01248 -0.01248 3.12407 D18 -1.01964 -0.00003 0.00000 -0.01254 -0.01254 -1.03218 D19 -3.13877 -0.00001 0.00000 -0.00441 -0.00441 3.14000 D20 -1.04174 -0.00001 0.00000 -0.00420 -0.00420 -1.04594 D21 1.04629 -0.00001 0.00000 -0.00430 -0.00430 1.04199 D22 1.01205 -0.00001 0.00000 -0.00402 -0.00402 1.00803 D23 3.10908 -0.00000 0.00000 -0.00381 -0.00381 3.10528 D24 -1.08608 -0.00001 0.00000 -0.00391 -0.00391 -1.08998 D25 -1.00807 -0.00001 0.00000 -0.00393 -0.00393 -1.01200 D26 1.08896 0.00000 0.00000 -0.00371 -0.00371 1.08525 D27 -3.10620 -0.00001 0.00000 -0.00381 -0.00381 -3.11001 D28 -3.11639 -0.00005 0.00000 -0.00078 -0.00078 -3.11717 D29 0.88684 -0.00006 0.00000 -0.00527 -0.00527 0.88156 D30 -1.13158 -0.00001 0.00000 -0.00121 -0.00121 -1.13279 D31 1.03213 -0.00005 0.00000 -0.00162 -0.00162 1.03051 D32 -1.24783 -0.00007 0.00000 -0.00612 -0.00612 -1.25395 D33 3.01693 -0.00002 0.00000 -0.00205 -0.00205 3.01488 D34 -1.00143 -0.00004 0.00000 -0.00098 -0.00099 -1.00242 D35 3.00180 -0.00005 0.00000 -0.00548 -0.00548 2.99632 D36 0.98337 -0.00000 0.00000 -0.00141 -0.00141 0.98196 D37 0.95215 0.00002 0.00000 -0.00356 -0.00355 0.94860 D38 -2.91283 0.00017 0.00000 0.00117 0.00118 -2.91166 D39 -1.11050 0.00007 0.00000 -0.00169 -0.00169 -1.11220 D40 -3.05444 -0.00003 0.00000 0.00009 0.00009 -3.05435 D41 -0.63624 0.00013 0.00000 0.00481 0.00482 -0.63142 D42 1.16609 0.00002 0.00000 0.00195 0.00195 1.16804 D43 -1.05219 -0.00003 0.00000 -0.00426 -0.00424 -1.05643 D44 1.36601 0.00012 0.00000 0.00046 0.00049 1.36650 D45 -3.11485 0.00002 0.00000 -0.00240 -0.00238 -3.11723 D46 -0.26575 -0.00002 0.00000 0.13650 0.13650 -0.12925 D47 1.90676 -0.00012 0.00000 0.13705 0.13704 2.04381 D48 -2.32558 -0.00000 0.00000 0.13744 0.13745 -2.18813 D49 3.09359 -0.00002 0.00000 0.00285 0.00286 3.09645 D50 -1.04794 -0.00001 0.00000 0.00226 0.00227 -1.04568 D51 1.00729 0.00003 0.00000 0.00357 0.00361 1.01090 D52 0.66807 0.00003 0.00000 0.00082 0.00081 0.66888 D53 2.80973 0.00004 0.00000 0.00022 0.00021 2.80994 D54 -1.41822 0.00008 0.00000 0.00153 0.00155 -1.41666 D55 -1.05232 0.00004 0.00000 0.00359 0.00359 -1.04873 D56 1.08934 0.00004 0.00000 0.00299 0.00299 1.09233 D57 -3.13861 0.00009 0.00000 0.00431 0.00433 -3.13428 D58 1.80451 0.00001 0.00000 -0.00076 -0.00070 1.80381 D59 -0.42613 0.00006 0.00000 -0.00046 -0.00045 -0.42658 D60 -2.42775 -0.00023 0.00000 -0.00395 -0.00392 -2.43167 D61 -0.73069 -0.00005 0.00000 -0.00307 -0.00306 -0.73375 D62 1.44354 0.00001 0.00000 -0.00304 -0.00305 1.44048 D63 -2.77493 -0.00009 0.00000 -0.00439 -0.00442 -2.77934 D64 0.35532 0.00000 0.00000 -0.02088 -0.02094 0.33438 D65 -1.76301 0.00002 0.00000 -0.02082 -0.02085 -1.78386 D66 2.46077 0.00016 0.00000 -0.01938 -0.01943 2.44134 D67 0.61799 -0.00002 0.00000 0.00139 0.00139 0.61938 D68 -2.59797 -0.00006 0.00000 -0.00248 -0.00261 -2.60058 D69 -2.94867 -0.00009 0.00000 -0.17651 -0.17650 -3.12517 D70 2.28649 -0.00005 0.00000 -0.01013 -0.01020 2.27629 D71 -1.88753 0.00001 0.00000 -0.01106 -0.01120 -1.89873 D72 0.20811 -0.00005 0.00000 -0.01169 -0.01181 0.19630 D73 0.76222 -0.00024 0.00000 -0.01403 -0.01420 0.74802 D74 -1.41212 -0.00005 0.00000 -0.01397 -0.01411 -1.42623 D75 2.95531 0.00002 0.00000 -0.01290 -0.01300 2.94231 Item Value Threshold Converged? Maximum Force 0.001104 0.000015 NO RMS Force 0.000127 0.000010 NO Maximum Displacement 0.123430 0.000060 NO RMS Displacement 0.021467 0.000040 NO Predicted change in Energy=-3.208061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038798 0.128124 0.135292 2 6 0 0.070104 -0.294691 1.605213 3 6 0 1.502716 -0.240175 2.146528 4 1 0 1.547570 -0.546043 3.198473 5 1 0 2.165625 -0.904368 1.577719 6 1 0 1.913470 0.774847 2.076163 7 1 0 -0.576561 0.350812 2.217025 8 1 0 -0.324695 -1.314827 1.718787 9 6 0 -1.466081 0.056229 -0.422731 10 1 0 -1.850832 -0.972342 -0.338002 11 1 0 -2.120469 0.683268 0.199455 12 6 0 -1.540702 0.510773 -1.882032 13 6 0 -2.831549 0.527050 -2.537257 14 6 0 -3.964099 1.291406 -1.898798 15 1 0 -4.871079 1.266987 -2.507326 16 1 0 -4.202460 0.918810 -0.899117 17 1 0 -3.625060 2.332895 -1.796916 18 1 0 -2.784076 0.639504 -3.617602 19 1 0 -0.787285 -0.003547 -2.491819 20 1 0 0.335846 1.154080 0.013197 21 1 0 0.619399 -0.512128 -0.472339 22 1 0 -1.235431 1.708170 -1.856244 23 8 0 -0.876863 3.116099 -1.737759 24 6 0 -0.790071 3.523288 -3.043818 25 1 0 -1.357555 4.460103 -3.264975 26 1 0 0.250887 3.728022 -3.402518 27 1 0 -1.195770 2.775832 -3.776111 28 35 0 -3.718148 -1.637554 -2.693262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533395 0.000000 3 C 2.560661 1.532439 0.000000 4 H 3.514846 2.187364 1.096428 0.000000 5 H 2.829508 2.182583 1.097335 1.771224 0.000000 6 H 2.827823 2.182590 1.097242 1.771500 1.769687 7 H 2.161571 1.099619 2.162783 2.505897 3.082819 8 H 2.161319 1.099747 2.162700 2.507165 2.527858 9 C 1.534175 2.568183 3.937347 4.749520 4.256035 10 H 2.172211 2.815190 4.237363 4.923162 4.450454 11 H 2.155378 2.780498 4.215604 4.894877 4.773972 12 C 2.543960 3.924837 5.104470 6.038693 5.263968 13 C 3.886016 5.123955 6.427467 7.295671 6.629761 14 C 4.571513 5.573921 6.971117 7.728964 7.381132 15 H 5.624178 6.615672 8.034623 8.777373 8.421258 16 H 4.362484 5.098928 6.570254 7.211025 7.071860 17 H 4.632032 5.668592 6.961719 7.745857 7.443122 18 H 4.677849 6.024688 7.237101 8.162571 7.339921 19 H 2.734827 4.195897 5.178259 6.174567 5.108062 20 H 1.099023 2.168887 2.802969 3.808500 3.167496 21 H 1.101072 2.159913 2.777170 3.786491 2.597577 22 H 2.809749 4.206846 5.226440 6.194895 5.494055 23 O 3.624730 4.868850 5.658150 6.607234 6.034342 24 C 4.711506 6.077034 6.808834 7.809623 7.049743 25 H 5.662771 6.954495 7.717391 8.676255 8.040026 26 H 5.055619 6.425906 6.935818 7.970075 7.065976 27 H 4.862922 6.323701 7.173268 8.197901 7.314803 28 Br 4.965475 5.884813 7.254906 7.976949 7.307368 6 7 8 9 10 6 H 0.000000 7 H 2.529803 0.000000 8 H 3.082829 1.756710 0.000000 9 C 4.264064 2.801131 2.787230 0.000000 10 H 4.801128 3.146850 2.583945 1.101440 0.000000 11 H 4.450066 2.562180 3.086350 1.099326 1.761423 12 C 5.260071 4.213956 4.216324 1.530275 2.163294 13 C 6.622708 5.264905 5.271692 2.560742 2.836671 14 C 7.114279 5.412959 5.755400 3.153496 3.467930 15 H 8.202480 6.449942 6.722753 4.171989 4.340790 16 H 6.802766 4.814573 5.184556 2.908396 3.069440 17 H 6.935674 5.416062 6.046359 3.425316 4.025035 18 H 7.382697 6.244945 6.192335 3.504929 3.771574 19 H 5.363435 4.726858 4.434258 2.178408 2.590101 20 H 2.624604 2.516860 3.072597 2.154588 3.070272 21 H 3.134611 3.067191 2.517274 2.162109 2.516323 22 H 5.123523 4.343737 4.769569 2.199334 3.141484 23 O 5.273843 4.835009 5.646743 3.382201 4.429818 24 C 6.409155 6.147085 6.804875 4.398589 5.353255 25 H 7.266943 6.895545 7.697694 5.242541 6.190472 26 H 6.442156 6.608289 7.210366 5.030822 5.991819 27 H 6.922458 6.494753 6.905517 4.326022 5.128207 28 Br 7.764162 6.159065 5.575469 3.618842 3.078412 11 12 13 14 15 11 H 0.000000 12 C 2.167596 0.000000 13 C 2.831895 1.447713 0.000000 14 C 2.858578 2.546080 1.508158 0.000000 15 H 3.902979 3.471925 2.169812 1.092481 0.000000 16 H 2.365804 2.866632 2.171722 1.093163 1.776124 17 H 2.995090 2.769823 2.106855 1.100012 1.787009 18 H 3.874560 2.138868 1.087219 2.184427 2.445818 19 H 3.080917 1.097270 2.112490 3.481483 4.276899 20 H 2.507955 2.743568 4.114654 4.707877 5.786004 21 H 3.063846 2.774814 4.153651 5.127960 6.119785 22 H 2.461628 1.235967 2.099147 2.760640 3.719743 23 O 3.349332 2.692437 3.341134 3.589773 4.468245 24 C 4.511595 3.314881 3.660831 4.045593 4.693968 25 H 5.181582 4.188469 4.262762 4.324483 4.807792 26 H 5.279021 3.984012 4.527285 5.095525 5.752616 27 H 4.586831 2.972709 3.044266 3.659436 4.170650 28 Br 4.038143 3.164597 2.344334 3.044745 3.130524 16 17 18 19 20 16 H 0.000000 17 H 1.771742 0.000000 18 H 3.078959 2.624828 0.000000 19 H 3.879544 3.740964 2.380772 0.000000 20 H 4.635072 4.511639 4.814707 2.979367 0.000000 21 H 5.047776 5.278645 4.775204 2.513108 1.758522 22 H 3.215967 2.470654 2.577350 1.880097 2.504143 23 O 4.073205 2.858233 3.647574 3.210735 2.895864 24 C 4.798692 3.317976 3.552674 3.569772 4.028172 25 H 5.121672 3.438283 4.093444 4.565867 4.954170 26 H 5.830179 4.421233 4.335459 3.978916 4.277792 27 H 4.556952 3.164625 2.666784 3.088885 4.397133 28 Br 3.160460 4.071432 2.629047 3.361624 5.617206 21 22 23 24 25 21 H 0.000000 22 H 3.207072 0.000000 23 O 4.123605 1.457695 0.000000 24 C 4.988355 2.214346 1.370812 0.000000 25 H 6.035747 3.093957 2.090406 1.117394 0.000000 26 H 5.167264 2.946168 2.101830 1.119900 1.772553 27 H 5.002042 2.197127 2.091019 1.122290 1.767541 28 Br 5.001339 4.249512 5.619884 5.943972 6.563587 26 27 28 26 H 0.000000 27 H 1.771738 0.000000 28 Br 6.711608 5.197396 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 -2.356412 -0.637340 0.271817 2 6 0 -3.235693 -1.667762 -0.446789 3 6 0 -4.640116 -1.789656 0.154135 4 1 0 -5.244161 -2.531665 -0.381314 5 1 0 -4.594230 -2.094453 1.207292 6 1 0 -5.172982 -0.831460 0.111076 7 1 0 -3.315191 -1.398098 -1.509862 8 1 0 -2.740029 -2.649078 -0.418869 9 6 0 -0.940822 -0.523208 -0.308501 10 1 0 -0.432333 -1.498627 -0.252209 11 1 0 -1.016094 -0.275059 -1.376805 12 6 0 -0.101929 0.532503 0.415015 13 6 0 1.249917 0.775733 -0.042392 14 6 0 1.478911 1.115158 -1.493906 15 1 0 2.530533 1.320419 -1.707151 16 1 0 1.133617 0.322776 -2.163165 17 1 0 0.884549 2.016219 -1.705684 18 1 0 1.856068 1.362452 0.643457 19 1 0 -0.137663 0.384390 1.501656 20 1 0 -2.833538 0.351976 0.233650 21 1 0 -2.289411 -0.903612 1.338106 22 1 0 -0.666353 1.605124 0.173100 23 8 0 -1.384536 2.826827 -0.168263 24 6 0 -0.746745 3.779723 0.582960 25 1 0 -0.445550 4.686540 0.003706 26 1 0 -1.344480 4.175428 1.443370 27 1 0 0.208897 3.420182 1.048809 28 35 0 2.584342 -1.131114 0.238940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7769387 0.4018285 0.2847612 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 784.5282400267 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000577 0.000353 -0.004372 Ang= 0.51 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2139 2038. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2139 2038. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69825642 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001620 -0.000013772 0.000006209 2 6 0.000000401 0.000009337 0.000001706 3 6 0.000000167 0.000009167 0.000002595 4 1 -0.000001564 0.000020195 0.000007481 5 1 0.000001096 0.000012339 0.000010049 6 1 -0.000001794 0.000015227 0.000001405 7 1 0.000003799 0.000013772 0.000004369 8 1 -0.000005063 0.000010452 0.000006797 9 6 0.000008192 0.000003470 0.000005050 10 1 -0.000017607 0.000012803 -0.000003700 11 1 0.000025846 0.000011820 0.000008814 12 6 -0.000297133 0.000072084 0.000045239 13 6 -0.000032775 -0.000081599 -0.000073052 14 6 -0.000064973 -0.000003550 -0.000019833 15 1 0.000004131 -0.000026666 -0.000008130 16 1 0.000010772 -0.000038026 -0.000035670 17 1 -0.000038132 -0.000038520 0.000052550 18 1 -0.000011580 0.000016779 0.000001394 19 1 0.000008486 0.000010594 -0.000003780 20 1 -0.000001430 0.000010483 0.000014205 21 1 0.000011127 0.000007519 0.000009202 22 1 0.000686473 -0.000189191 0.000043214 23 8 -0.000357267 0.000047822 -0.000044229 24 6 -0.000038238 0.000049008 -0.000071100 25 1 0.000004498 -0.000010029 -0.000024715 26 1 0.000031617 -0.000021739 0.000032501 27 1 0.000067494 0.000021608 -0.000030934 28 35 0.000001838 0.000068614 0.000062362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686473 RMS 0.000097257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100576 RMS 0.000019977 Search for a saddle point. Step number 72 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04847 0.00019 0.00178 0.00192 0.00221 Eigenvalues --- 0.00264 0.00343 0.00359 0.00659 0.00975 Eigenvalues --- 0.01404 0.01915 0.02208 0.02749 0.02786 Eigenvalues --- 0.03222 0.03614 0.03894 0.03969 0.03994 Eigenvalues --- 0.04018 0.04074 0.04231 0.04575 0.04712 Eigenvalues --- 0.04720 0.05085 0.05833 0.06298 0.06756 Eigenvalues --- 0.06854 0.07059 0.07245 0.07305 0.07474 Eigenvalues --- 0.07589 0.08210 0.08647 0.09915 0.10934 Eigenvalues --- 0.11494 0.11810 0.12486 0.12875 0.13434 Eigenvalues --- 0.13539 0.13659 0.14260 0.15222 0.16120 Eigenvalues --- 0.16600 0.18192 0.19937 0.22475 0.22828 Eigenvalues --- 0.26787 0.27336 0.27502 0.27775 0.28407 Eigenvalues --- 0.29402 0.30936 0.31186 0.32105 0.32235 Eigenvalues --- 0.32410 0.32855 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33646 0.33699 0.34475 Eigenvalues --- 0.35182 0.37807 0.40625 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71123 0.46396 0.40189 -0.11781 -0.10733 A35 D61 D63 R26 D52 1 -0.09076 -0.08224 -0.07457 0.06337 -0.06159 RFO step: Lambda0=7.806461713D-09 Lambda=-5.61677896D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866026 RMS(Int)= 0.00005204 Iteration 2 RMS(Cart)= 0.00007200 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 -0.00001 0.00000 -0.00004 -0.00004 2.89765 R2 2.89917 0.00002 0.00000 -0.00001 -0.00001 2.89916 R3 2.07685 0.00000 0.00000 0.00001 0.00001 2.07687 R4 2.08073 0.00000 0.00000 0.00002 0.00002 2.08074 R5 2.89589 0.00000 0.00000 0.00000 0.00000 2.89589 R6 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 R7 2.07822 0.00000 0.00000 0.00002 0.00002 2.07824 R8 2.07195 -0.00000 0.00000 0.00000 0.00000 2.07195 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07367 R10 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08142 -0.00001 0.00000 0.00004 0.00004 2.08146 R12 2.07742 -0.00000 0.00000 0.00006 0.00006 2.07749 R13 2.89180 0.00001 0.00000 -0.00005 -0.00005 2.89175 R14 2.73578 0.00010 0.00000 0.00005 0.00005 2.73583 R15 2.07354 -0.00000 0.00000 0.00002 0.00002 2.07356 R16 2.33564 -0.00001 0.00000 0.00143 0.00143 2.33707 R17 2.85001 0.00001 0.00000 0.00042 0.00043 2.85043 R18 2.05455 -0.00000 0.00000 0.00010 0.00010 2.05465 R19 4.43015 -0.00003 0.00000 -0.00314 -0.00314 4.42701 R20 2.06449 -0.00000 0.00000 0.00002 0.00002 2.06451 R21 2.06578 -0.00000 0.00000 -0.00007 -0.00007 2.06571 R22 2.07872 0.00001 0.00000 -0.00004 -0.00005 2.07867 R23 5.97240 -0.00006 0.00000 -0.00229 -0.00229 5.97011 R24 5.98028 0.00010 0.00000 0.06577 0.06576 6.04604 R25 2.75464 0.00000 0.00000 -0.00327 -0.00327 2.75138 R26 2.59046 0.00000 0.00000 0.00041 0.00042 2.59088 R27 2.11157 -0.00000 0.00000 -0.00008 -0.00008 2.11149 R28 2.11630 0.00002 0.00000 -0.00004 -0.00004 2.11627 R29 2.12082 -0.00003 0.00000 -0.00035 -0.00035 2.12047 A1 1.98430 0.00002 0.00000 0.00012 0.00012 1.98443 A2 1.91738 -0.00001 0.00000 0.00019 0.00019 1.91757 A3 1.90310 -0.00001 0.00000 -0.00009 -0.00009 1.90301 A4 1.89703 0.00001 0.00000 -0.00026 -0.00026 1.89677 A5 1.90514 -0.00001 0.00000 -0.00005 -0.00005 1.90510 A6 1.85224 0.00000 0.00000 0.00008 0.00008 1.85232 A7 1.97708 -0.00001 0.00000 -0.00002 -0.00002 1.97707 A8 1.90681 0.00001 0.00000 0.00007 0.00007 1.90688 A9 1.90634 0.00000 0.00000 -0.00005 -0.00005 1.90628 A10 1.90959 0.00001 0.00000 0.00005 0.00005 1.90964 A11 1.90935 0.00000 0.00000 -0.00005 -0.00005 1.90930 A12 1.85038 -0.00000 0.00000 0.00000 0.00000 1.85038 A13 1.94682 0.00000 0.00000 0.00001 0.00001 1.94683 A14 1.93919 -0.00000 0.00000 -0.00004 -0.00004 1.93915 A15 1.93930 0.00000 0.00000 0.00003 0.00003 1.93933 A16 1.87943 -0.00000 0.00000 -0.00001 -0.00001 1.87943 A17 1.87998 -0.00000 0.00000 0.00000 0.00000 1.87998 A18 1.87605 -0.00000 0.00000 -0.00000 -0.00000 1.87605 A19 1.91852 -0.00000 0.00000 -0.00005 -0.00005 1.91848 A20 1.89779 -0.00000 0.00000 -0.00007 -0.00007 1.89772 A21 1.95876 0.00000 0.00000 -0.00019 -0.00019 1.95857 A22 1.85582 0.00000 0.00000 -0.00003 -0.00003 1.85579 A23 1.91103 -0.00002 0.00000 0.00005 0.00005 1.91108 A24 1.91906 0.00002 0.00000 0.00029 0.00029 1.91936 A25 2.06965 0.00005 0.00000 0.00017 0.00016 2.06981 A26 1.93611 -0.00002 0.00000 -0.00015 -0.00015 1.93596 A27 1.82950 0.00000 0.00000 0.00035 0.00034 1.82984 A28 1.94548 -0.00001 0.00000 -0.00005 -0.00005 1.94543 A29 1.79136 -0.00003 0.00000 -0.00023 -0.00022 1.79114 A30 1.87141 0.00002 0.00000 -0.00008 -0.00009 1.87132 A31 2.07565 0.00002 0.00000 0.00007 0.00008 2.07573 A32 1.99540 0.00000 0.00000 -0.00025 -0.00025 1.99515 A33 1.93579 -0.00001 0.00000 0.00082 0.00081 1.93660 A34 1.98344 -0.00003 0.00000 -0.00105 -0.00105 1.98239 A35 1.78455 -0.00002 0.00000 -0.00020 -0.00021 1.78435 A36 1.61670 0.00002 0.00000 0.00107 0.00107 1.61777 A37 1.95660 -0.00000 0.00000 -0.00041 -0.00041 1.95619 A38 1.95858 0.00001 0.00000 -0.00001 -0.00001 1.95857 A39 1.86252 -0.00002 0.00000 0.00020 0.00020 1.86273 A40 1.89731 0.00000 0.00000 0.00007 0.00007 1.89738 A41 1.90565 0.00001 0.00000 0.00011 0.00010 1.90576 A42 1.88096 -0.00000 0.00000 0.00007 0.00006 1.88103 A43 1.29027 -0.00000 0.00000 -0.00036 -0.00036 1.28991 A44 1.88724 0.00004 0.00000 -0.00205 -0.00206 1.88519 A45 3.08109 0.00001 0.00000 0.00035 0.00032 3.08141 A46 1.79777 0.00007 0.00000 0.00237 0.00242 1.80019 A47 1.98827 0.00003 0.00000 -0.00007 -0.00008 1.98820 A48 2.00239 -0.00004 0.00000 -0.00057 -0.00057 2.00182 A49 1.98336 -0.00004 0.00000 0.00020 0.00023 1.98359 A50 1.82906 0.00001 0.00000 0.00006 0.00006 1.82911 A51 1.81898 0.00000 0.00000 0.00032 0.00031 1.81929 A52 1.82221 0.00004 0.00000 0.00013 0.00012 1.82233 A53 1.53342 -0.00001 0.00000 -0.00847 -0.00847 1.52495 A54 0.75734 0.00001 0.00000 0.00043 0.00043 0.75777 D1 3.12595 -0.00002 0.00000 -0.00180 -0.00180 3.12415 D2 -1.02371 -0.00001 0.00000 -0.00169 -0.00169 -1.02541 D3 0.99308 -0.00001 0.00000 -0.00168 -0.00168 0.99140 D4 -1.02716 -0.00000 0.00000 -0.00190 -0.00190 -1.02906 D5 1.10637 -0.00000 0.00000 -0.00180 -0.00180 1.10457 D6 3.12316 0.00000 0.00000 -0.00179 -0.00179 3.12137 D7 0.99593 -0.00001 0.00000 -0.00175 -0.00175 0.99418 D8 3.12945 -0.00001 0.00000 -0.00165 -0.00165 3.12780 D9 -1.13694 -0.00001 0.00000 -0.00164 -0.00164 -1.13858 D10 -1.02981 0.00000 0.00000 0.00039 0.00039 -1.02942 D11 0.99519 0.00000 0.00000 0.00029 0.00029 0.99548 D12 3.12212 0.00002 0.00000 0.00049 0.00049 3.12261 D13 3.11206 -0.00000 0.00000 0.00025 0.00025 3.11231 D14 -1.14613 -0.00000 0.00000 0.00016 0.00016 -1.14597 D15 0.98081 0.00002 0.00000 0.00035 0.00035 0.98116 D16 1.09907 -0.00001 0.00000 0.00032 0.00032 1.09939 D17 3.12407 -0.00001 0.00000 0.00022 0.00022 3.12430 D18 -1.03218 0.00002 0.00000 0.00042 0.00042 -1.03176 D19 3.14000 0.00000 0.00000 -0.00055 -0.00055 3.13945 D20 -1.04594 0.00000 0.00000 -0.00057 -0.00057 -1.04651 D21 1.04199 -0.00000 0.00000 -0.00058 -0.00058 1.04141 D22 1.00803 -0.00000 0.00000 -0.00067 -0.00067 1.00736 D23 3.10528 -0.00000 0.00000 -0.00069 -0.00069 3.10458 D24 -1.08998 -0.00000 0.00000 -0.00070 -0.00070 -1.09068 D25 -1.01200 -0.00000 0.00000 -0.00067 -0.00067 -1.01266 D26 1.08525 -0.00000 0.00000 -0.00069 -0.00069 1.08456 D27 -3.11001 -0.00000 0.00000 -0.00070 -0.00070 -3.11071 D28 -3.11717 -0.00003 0.00000 -0.00168 -0.00169 -3.11885 D29 0.88156 -0.00002 0.00000 -0.00161 -0.00161 0.87995 D30 -1.13279 -0.00004 0.00000 -0.00164 -0.00163 -1.13442 D31 1.03051 -0.00001 0.00000 -0.00153 -0.00153 1.02897 D32 -1.25395 -0.00001 0.00000 -0.00146 -0.00146 -1.25541 D33 3.01488 -0.00003 0.00000 -0.00148 -0.00148 3.01341 D34 -1.00242 -0.00001 0.00000 -0.00169 -0.00170 -1.00412 D35 2.99632 -0.00001 0.00000 -0.00163 -0.00163 2.99469 D36 0.98196 -0.00003 0.00000 -0.00165 -0.00164 0.98032 D37 0.94860 0.00001 0.00000 0.00018 0.00017 0.94877 D38 -2.91166 0.00000 0.00000 -0.00189 -0.00189 -2.91355 D39 -1.11220 0.00003 0.00000 -0.00028 -0.00028 -1.11248 D40 -3.05435 0.00001 0.00000 0.00006 0.00006 -3.05429 D41 -0.63142 -0.00000 0.00000 -0.00201 -0.00201 -0.63342 D42 1.16804 0.00002 0.00000 -0.00039 -0.00040 1.16764 D43 -1.05643 0.00001 0.00000 -0.00018 -0.00018 -1.05661 D44 1.36650 -0.00000 0.00000 -0.00225 -0.00224 1.36425 D45 -3.11723 0.00002 0.00000 -0.00063 -0.00063 -3.11786 D46 -0.12925 -0.00005 0.00000 0.05106 0.05106 -0.07820 D47 2.04381 -0.00001 0.00000 0.05130 0.05129 2.09510 D48 -2.18813 -0.00003 0.00000 0.05110 0.05110 -2.13703 D49 3.09645 0.00000 0.00000 -0.00050 -0.00050 3.09595 D50 -1.04568 0.00001 0.00000 -0.00072 -0.00072 -1.04640 D51 1.01090 -0.00000 0.00000 -0.00053 -0.00052 1.01038 D52 0.66888 0.00001 0.00000 0.00125 0.00124 0.67013 D53 2.80994 0.00001 0.00000 0.00102 0.00102 2.81097 D54 -1.41666 0.00000 0.00000 0.00122 0.00122 -1.41544 D55 -1.04873 -0.00000 0.00000 0.00044 0.00043 -1.04830 D56 1.09233 0.00000 0.00000 0.00022 0.00021 1.09254 D57 -3.13428 -0.00001 0.00000 0.00041 0.00041 -3.13387 D58 1.80381 0.00001 0.00000 0.00042 0.00043 1.80424 D59 -0.42658 0.00000 0.00000 -0.00000 -0.00000 -0.42658 D60 -2.43167 0.00003 0.00000 0.00083 0.00084 -2.43084 D61 -0.73375 -0.00001 0.00000 0.00006 0.00006 -0.73369 D62 1.44048 -0.00001 0.00000 -0.00042 -0.00042 1.44006 D63 -2.77934 0.00001 0.00000 -0.00022 -0.00023 -2.77957 D64 0.33438 0.00000 0.00000 -0.00720 -0.00721 0.32717 D65 -1.78386 0.00001 0.00000 -0.00688 -0.00689 -1.79075 D66 2.44134 -0.00000 0.00000 -0.00706 -0.00707 2.43427 D67 0.61938 0.00000 0.00000 0.00024 0.00024 0.61963 D68 -2.60058 -0.00000 0.00000 -0.00114 -0.00117 -2.60175 D69 -3.12517 -0.00003 0.00000 -0.06953 -0.06954 3.08848 D70 2.27629 0.00000 0.00000 -0.00106 -0.00105 2.27523 D71 -1.89873 0.00001 0.00000 -0.00149 -0.00149 -1.90022 D72 0.19630 0.00000 0.00000 -0.00159 -0.00159 0.19471 D73 0.74802 -0.00000 0.00000 -0.00835 -0.00835 0.73966 D74 -1.42623 -0.00002 0.00000 -0.00862 -0.00862 -1.43486 D75 2.94231 -0.00005 0.00000 -0.00884 -0.00884 2.93347 Item Value Threshold Converged? Maximum Force 0.000101 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.050490 0.000060 NO RMS Displacement 0.008698 0.000040 NO Predicted change in Energy=-2.849781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040961 0.131412 0.134052 2 6 0 0.070992 -0.292904 1.603287 3 6 0 1.504634 -0.238278 2.141858 4 1 0 1.551625 -0.544707 3.193547 5 1 0 2.166592 -0.902003 1.571393 6 1 0 1.915003 0.776883 2.071234 7 1 0 -0.574846 0.351531 2.217091 8 1 0 -0.323012 -1.313401 1.716463 9 6 0 -1.468821 0.057111 -0.422163 10 1 0 -1.851350 -0.972338 -0.337784 11 1 0 -2.123635 0.682261 0.201534 12 6 0 -1.545956 0.512652 -1.880993 13 6 0 -2.837187 0.525019 -2.535610 14 6 0 -3.972274 1.285125 -1.896050 15 1 0 -4.879058 1.258190 -2.504784 16 1 0 -4.209408 0.910529 -0.896865 17 1 0 -3.636784 2.327618 -1.792969 18 1 0 -2.790420 0.640481 -3.615723 19 1 0 -0.791096 0.001385 -2.491586 20 1 0 0.331116 1.158371 0.012460 21 1 0 0.617758 -0.506755 -0.475221 22 1 0 -1.244698 1.711835 -1.854763 23 8 0 -0.887075 3.118232 -1.736488 24 6 0 -0.777014 3.522771 -3.041851 25 1 0 -1.340411 4.459116 -3.274924 26 1 0 0.270335 3.726987 -3.381684 27 1 0 -1.169052 2.773866 -3.779798 28 35 0 -3.716959 -1.640367 -2.694437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533372 0.000000 3 C 2.560629 1.532440 0.000000 4 H 3.514822 2.187373 1.096429 0.000000 5 H 2.829697 2.182558 1.097337 1.771222 0.000000 6 H 2.827561 2.182612 1.097242 1.771504 1.769688 7 H 2.161605 1.099618 2.162816 2.505711 3.082816 8 H 2.161265 1.099755 2.162670 2.507375 2.527533 9 C 1.534171 2.568265 3.937372 4.749593 4.255631 10 H 2.172188 2.815100 4.236756 4.922743 4.449018 11 H 2.155346 2.780692 4.216229 4.895418 4.774144 12 C 2.543769 3.924749 5.104246 6.038540 5.263386 13 C 3.885988 5.124156 6.427499 7.295836 6.628851 14 C 4.572482 5.575261 6.972947 7.730830 7.381895 15 H 5.624968 6.617034 8.036307 8.779242 8.421570 16 H 4.364145 5.101062 6.572965 7.213784 7.073256 17 H 4.633214 5.670036 6.964257 7.748237 7.445036 18 H 4.677551 6.024695 7.236673 8.162363 7.338759 19 H 2.733786 4.194972 5.176545 6.173110 5.106058 20 H 1.099031 2.169008 2.803945 3.809124 3.169288 21 H 1.101082 2.159834 2.776280 3.785948 2.596870 22 H 2.811068 4.208103 5.228264 6.196518 5.496143 23 O 3.624351 4.869070 5.659328 6.608299 6.035664 24 C 4.704195 6.070899 6.798695 7.800456 7.037433 25 H 5.660275 6.954905 7.713710 8.674285 8.032898 26 H 5.038399 6.406965 6.910596 7.944981 7.039624 27 H 4.855242 6.318259 7.161537 8.187951 7.298889 28 Br 4.965130 5.885122 7.254009 7.976641 7.304701 6 7 8 9 10 6 H 0.000000 7 H 2.530128 0.000000 8 H 3.082833 1.756715 0.000000 9 C 4.264431 2.802060 2.786558 0.000000 10 H 4.800891 3.147933 2.583035 1.101460 0.000000 11 H 4.451441 2.563318 3.085437 1.099360 1.761448 12 C 5.260053 4.214655 4.215656 1.530246 2.163320 13 C 6.623425 5.266541 5.270768 2.560863 2.836264 14 C 7.117421 5.415907 5.754972 3.153987 3.467370 15 H 8.205539 6.453246 6.722319 4.172483 4.340296 16 H 6.807047 4.818635 5.184537 2.909378 3.068909 17 H 6.939682 5.418577 6.046009 3.425548 4.024308 18 H 7.382485 6.246117 6.191766 3.505105 3.771991 19 H 5.361315 4.726628 4.433446 2.178285 2.590586 20 H 2.625411 2.516378 3.072648 2.154401 3.070138 21 H 3.132891 3.067165 2.517778 2.162076 2.516376 22 H 5.125553 4.345011 4.770243 2.200155 3.142298 23 O 5.275633 4.835588 5.646274 3.381766 4.429330 24 C 6.397695 6.144438 6.799724 4.399109 5.354642 25 H 7.262091 6.900767 7.698767 5.247131 6.195849 26 H 6.414231 6.591989 7.193656 5.025079 5.987531 27 H 6.908973 6.494880 6.901480 4.329472 5.132936 28 Br 7.763615 6.161464 5.575108 3.619224 3.079054 11 12 13 14 15 11 H 0.000000 12 C 2.167810 0.000000 13 C 2.832991 1.447741 0.000000 14 C 2.860205 2.546362 1.508383 0.000000 15 H 3.904896 3.471961 2.169730 1.092492 0.000000 16 H 2.368340 2.867192 2.171887 1.093127 1.776149 17 H 2.995808 2.770093 2.107186 1.099987 1.787065 18 H 3.875280 2.138765 1.087273 2.183946 2.445028 19 H 3.080933 1.097283 2.112491 3.481744 4.276817 20 H 2.507634 2.743267 4.114843 4.709314 5.787261 21 H 3.063819 2.774355 4.152879 5.128156 6.119571 22 H 2.461892 1.236723 2.099549 2.761061 3.719798 23 O 3.349473 2.691479 3.341600 3.592242 4.470567 24 C 4.516795 3.316577 3.672481 4.065663 4.716305 25 H 5.192672 4.190451 4.273646 4.347669 4.833329 26 H 5.276448 3.985340 4.541490 5.115617 5.777557 27 H 4.597504 2.976677 3.063983 3.690923 4.205601 28 Br 4.039793 3.163927 2.342674 3.043207 3.128590 16 17 18 19 20 16 H 0.000000 17 H 1.771735 0.000000 18 H 3.078741 2.623966 0.000000 19 H 3.880017 3.741305 2.381054 0.000000 20 H 4.637311 4.513418 4.814135 2.977956 0.000000 21 H 5.048565 5.279324 4.774367 2.511734 1.758590 22 H 3.217012 2.470847 2.576438 1.880674 2.505201 23 O 4.076374 2.861672 3.646025 3.208445 2.895490 24 C 4.817272 3.341614 3.562405 3.564148 4.018352 25 H 5.145754 3.465950 4.098859 4.559247 4.949325 26 H 5.845927 4.443853 4.353104 3.974798 4.256958 27 H 4.585531 3.199426 2.684602 3.080421 4.386519 28 Br 3.159247 4.069887 2.628594 3.361126 5.616683 21 22 23 24 25 21 H 0.000000 22 H 3.208430 0.000000 23 O 4.122602 1.455966 0.000000 24 C 4.976953 2.215265 1.371036 0.000000 25 H 6.027657 3.094119 2.090519 1.117354 0.000000 26 H 5.147116 2.947482 2.101630 1.119879 1.772544 27 H 4.987524 2.199862 2.091223 1.122104 1.767577 28 Br 4.999977 4.249045 5.618735 5.951636 6.571807 26 27 28 26 H 0.000000 27 H 1.771657 0.000000 28 Br 6.721555 5.211074 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 -2.354022 -0.640189 0.269418 2 6 0 -3.231614 -1.673920 -0.446449 3 6 0 -4.634892 -1.798517 0.156592 4 1 0 -5.237963 -2.542468 -0.377260 5 1 0 -4.586753 -2.102192 1.209974 6 1 0 -5.170080 -0.841622 0.113394 7 1 0 -3.313217 -1.406163 -1.509843 8 1 0 -2.733392 -2.653922 -0.417622 9 6 0 -0.938683 -0.524928 -0.311280 10 1 0 -0.428599 -1.499416 -0.252957 11 1 0 -1.014554 -0.279252 -1.380148 12 6 0 -0.101676 0.533644 0.410175 13 6 0 1.250536 0.777015 -0.046166 14 6 0 1.481201 1.112861 -1.498482 15 1 0 2.532947 1.319010 -1.710315 16 1 0 1.138262 0.318074 -2.166039 17 1 0 0.885902 2.012430 -1.713806 18 1 0 1.854420 1.367925 0.638168 19 1 0 -0.138605 0.388454 1.497183 20 1 0 -2.832663 0.348308 0.228852 21 1 0 -2.286414 -0.903775 1.336345 22 1 0 -0.666924 1.605879 0.164632 23 8 0 -1.387284 2.824248 -0.176684 24 6 0 -0.769194 3.777315 0.591020 25 1 0 -0.465961 4.690194 0.022528 26 1 0 -1.384494 4.162566 1.443732 27 1 0 0.181230 3.422356 1.070412 28 35 0 2.587291 -1.125144 0.241922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7771488 0.4015017 0.2847777 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 784.4804007617 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000266 0.000268 -0.001246 Ang= 0.15 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1442 480. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1654 767. Error on total polarization charges = 0.01232 SCF Done: E(RB3LYP) = -2962.69825436 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005240 -0.000007518 0.000006375 2 6 -0.000001404 0.000005562 0.000004957 3 6 -0.000000552 0.000012765 0.000006145 4 1 -0.000001056 0.000020047 0.000007915 5 1 0.000001368 0.000015714 0.000009630 6 1 -0.000002967 0.000016698 0.000003274 7 1 0.000001151 0.000014302 0.000003637 8 1 -0.000002241 0.000012259 0.000010060 9 6 0.000004471 0.000000389 0.000000209 10 1 -0.000018609 0.000004532 0.000007887 11 1 0.000012281 0.000005776 -0.000003793 12 6 -0.000377837 0.000043513 0.000026072 13 6 -0.000065458 0.000044692 -0.000024359 14 6 -0.000004609 -0.000040465 -0.000018693 15 1 -0.000003718 -0.000008126 0.000015849 16 1 0.000000698 -0.000048941 -0.000007676 17 1 -0.000033125 -0.000032599 0.000010168 18 1 0.000034291 -0.000024397 -0.000007777 19 1 0.000007128 0.000023943 -0.000006729 20 1 -0.000000963 0.000006615 0.000005830 21 1 0.000007247 0.000011267 0.000005888 22 1 0.000744295 -0.000194731 -0.000041977 23 8 -0.000301275 0.000110214 0.000006137 24 6 -0.000039934 -0.000006862 0.000023418 25 1 0.000006976 -0.000005628 -0.000027520 26 1 -0.000017626 0.000001218 -0.000022051 27 1 0.000033532 -0.000002050 -0.000032716 28 35 0.000012695 0.000021809 0.000039840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744295 RMS 0.000101743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073854 RMS 0.000016260 Search for a saddle point. Step number 73 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 60 61 63 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04847 0.00018 0.00170 0.00184 0.00227 Eigenvalues --- 0.00260 0.00307 0.00357 0.00638 0.00905 Eigenvalues --- 0.01409 0.01886 0.02192 0.02746 0.02785 Eigenvalues --- 0.03221 0.03613 0.03887 0.03968 0.03994 Eigenvalues --- 0.04018 0.04074 0.04232 0.04579 0.04712 Eigenvalues --- 0.04720 0.05088 0.05825 0.06289 0.06735 Eigenvalues --- 0.06852 0.07057 0.07239 0.07306 0.07474 Eigenvalues --- 0.07588 0.08208 0.08656 0.09916 0.10932 Eigenvalues --- 0.11492 0.11810 0.12486 0.12871 0.13430 Eigenvalues --- 0.13538 0.13643 0.14287 0.15211 0.16120 Eigenvalues --- 0.16599 0.18196 0.19935 0.22465 0.22822 Eigenvalues --- 0.26784 0.27337 0.27506 0.27774 0.28408 Eigenvalues --- 0.29402 0.30936 0.31184 0.32106 0.32235 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33642 0.33699 0.34475 Eigenvalues --- 0.35182 0.37766 0.40584 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71137 -0.46446 -0.40170 0.11789 0.10699 A35 D61 D63 R26 D52 1 0.09089 0.08235 0.07470 -0.06324 0.06132 RFO step: Lambda0=5.657828577D-09 Lambda=-1.86647948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571277 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 0.00001 0.00000 0.00003 0.00003 2.89768 R2 2.89916 0.00001 0.00000 -0.00006 -0.00006 2.89911 R3 2.07687 -0.00000 0.00000 0.00007 0.00007 2.07694 R4 2.08074 -0.00000 0.00000 -0.00003 -0.00003 2.08072 R5 2.89589 -0.00000 0.00000 -0.00001 -0.00001 2.89588 R6 2.07798 0.00000 0.00000 -0.00001 -0.00001 2.07797 R7 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07823 R8 2.07195 0.00000 0.00000 -0.00000 -0.00000 2.07195 R9 2.07367 -0.00000 0.00000 -0.00001 -0.00001 2.07366 R10 2.07349 -0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08146 0.00000 0.00000 -0.00000 -0.00000 2.08146 R12 2.07749 -0.00001 0.00000 -0.00000 -0.00000 2.07749 R13 2.89175 0.00001 0.00000 0.00005 0.00005 2.89179 R14 2.73583 0.00003 0.00000 0.00008 0.00008 2.73591 R15 2.07356 -0.00001 0.00000 -0.00002 -0.00002 2.07354 R16 2.33707 0.00003 0.00000 -0.00060 -0.00060 2.33647 R17 2.85043 -0.00001 0.00000 -0.00012 -0.00012 2.85031 R18 2.05465 0.00001 0.00000 -0.00004 -0.00004 2.05461 R19 4.42701 -0.00001 0.00000 0.00146 0.00146 4.42847 R20 2.06451 -0.00001 0.00000 -0.00002 -0.00002 2.06449 R21 2.06571 0.00002 0.00000 0.00004 0.00004 2.06575 R22 2.07867 -0.00001 0.00000 -0.00017 -0.00017 2.07850 R23 5.97011 -0.00004 0.00000 -0.00360 -0.00360 5.96651 R24 6.04604 0.00004 0.00000 0.00380 0.00380 6.04984 R25 2.75138 0.00003 0.00000 0.00091 0.00091 2.75229 R26 2.59088 0.00000 0.00000 -0.00015 -0.00015 2.59073 R27 2.11149 -0.00000 0.00000 0.00007 0.00007 2.11156 R28 2.11627 -0.00001 0.00000 0.00001 0.00001 2.11628 R29 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A1 1.98443 -0.00003 0.00000 -0.00012 -0.00012 1.98431 A2 1.91757 0.00000 0.00000 -0.00020 -0.00020 1.91737 A3 1.90301 0.00001 0.00000 0.00006 0.00006 1.90307 A4 1.89677 0.00002 0.00000 0.00010 0.00010 1.89688 A5 1.90510 0.00001 0.00000 0.00008 0.00008 1.90517 A6 1.85232 -0.00001 0.00000 0.00009 0.00009 1.85241 A7 1.97707 0.00001 0.00000 0.00005 0.00005 1.97712 A8 1.90688 -0.00000 0.00000 -0.00003 -0.00003 1.90685 A9 1.90628 -0.00000 0.00000 -0.00006 -0.00006 1.90622 A10 1.90964 -0.00000 0.00000 0.00003 0.00003 1.90967 A11 1.90930 -0.00000 0.00000 -0.00001 -0.00001 1.90930 A12 1.85038 0.00000 0.00000 0.00000 0.00000 1.85038 A13 1.94683 -0.00000 0.00000 -0.00003 -0.00003 1.94681 A14 1.93915 -0.00000 0.00000 -0.00002 -0.00002 1.93914 A15 1.93933 0.00000 0.00000 0.00003 0.00003 1.93936 A16 1.87943 0.00000 0.00000 0.00001 0.00001 1.87943 A17 1.87998 0.00000 0.00000 -0.00001 -0.00001 1.87997 A18 1.87605 0.00000 0.00000 0.00001 0.00001 1.87606 A19 1.91848 -0.00002 0.00000 0.00009 0.00009 1.91857 A20 1.89772 -0.00002 0.00000 -0.00010 -0.00010 1.89762 A21 1.95857 0.00007 0.00000 0.00022 0.00022 1.95879 A22 1.85579 0.00001 0.00000 0.00002 0.00002 1.85581 A23 1.91108 -0.00002 0.00000 -0.00007 -0.00007 1.91101 A24 1.91936 -0.00002 0.00000 -0.00017 -0.00017 1.91919 A25 2.06981 -0.00007 0.00000 -0.00076 -0.00076 2.06906 A26 1.93596 0.00004 0.00000 0.00045 0.00045 1.93641 A27 1.82984 0.00003 0.00000 0.00031 0.00032 1.83016 A28 1.94543 0.00001 0.00000 -0.00014 -0.00014 1.94530 A29 1.79114 0.00002 0.00000 0.00135 0.00135 1.79249 A30 1.87132 -0.00002 0.00000 -0.00122 -0.00122 1.87010 A31 2.07573 0.00001 0.00000 0.00016 0.00016 2.07589 A32 1.99515 -0.00002 0.00000 0.00025 0.00025 1.99539 A33 1.93660 -0.00002 0.00000 -0.00096 -0.00096 1.93564 A34 1.98239 0.00002 0.00000 0.00096 0.00097 1.98335 A35 1.78435 -0.00001 0.00000 -0.00041 -0.00041 1.78394 A36 1.61777 0.00001 0.00000 -0.00048 -0.00048 1.61729 A37 1.95619 0.00002 0.00000 0.00020 0.00019 1.95638 A38 1.95857 0.00000 0.00000 -0.00037 -0.00037 1.95820 A39 1.86273 -0.00002 0.00000 0.00060 0.00060 1.86333 A40 1.89738 -0.00001 0.00000 -0.00013 -0.00013 1.89724 A41 1.90576 0.00000 0.00000 -0.00017 -0.00017 1.90558 A42 1.88103 0.00001 0.00000 -0.00011 -0.00012 1.88091 A43 1.28991 0.00000 0.00000 0.00179 0.00179 1.29170 A44 1.88519 -0.00001 0.00000 -0.00406 -0.00406 1.88112 A45 3.08141 0.00004 0.00000 0.00102 0.00103 3.08244 A46 1.80019 -0.00001 0.00000 -0.00041 -0.00041 1.79978 A47 1.98820 0.00002 0.00000 0.00029 0.00029 1.98849 A48 2.00182 0.00001 0.00000 0.00009 0.00009 2.00191 A49 1.98359 0.00001 0.00000 0.00019 0.00019 1.98378 A50 1.82911 -0.00002 0.00000 -0.00020 -0.00020 1.82891 A51 1.81929 -0.00001 0.00000 -0.00024 -0.00024 1.81905 A52 1.82233 -0.00002 0.00000 -0.00021 -0.00022 1.82211 A53 1.52495 0.00004 0.00000 0.00207 0.00207 1.52702 A54 0.75777 0.00001 0.00000 0.00041 0.00041 0.75818 D1 3.12415 -0.00000 0.00000 -0.00187 -0.00187 3.12228 D2 -1.02541 -0.00000 0.00000 -0.00182 -0.00182 -1.02723 D3 0.99140 -0.00001 0.00000 -0.00186 -0.00186 0.98954 D4 -1.02906 -0.00000 0.00000 -0.00197 -0.00197 -1.03103 D5 1.10457 -0.00000 0.00000 -0.00191 -0.00191 1.10265 D6 3.12137 -0.00000 0.00000 -0.00196 -0.00196 3.11942 D7 0.99418 -0.00000 0.00000 -0.00194 -0.00194 0.99224 D8 3.12780 -0.00000 0.00000 -0.00188 -0.00188 3.12592 D9 -1.13858 -0.00000 0.00000 -0.00192 -0.00192 -1.14050 D10 -1.02942 0.00000 0.00000 -0.00081 -0.00081 -1.03023 D11 0.99548 -0.00001 0.00000 -0.00080 -0.00080 0.99468 D12 3.12261 -0.00000 0.00000 -0.00094 -0.00094 3.12167 D13 3.11231 0.00001 0.00000 -0.00055 -0.00055 3.11176 D14 -1.14597 -0.00000 0.00000 -0.00054 -0.00054 -1.14651 D15 0.98116 0.00000 0.00000 -0.00068 -0.00068 0.98048 D16 1.09939 0.00000 0.00000 -0.00076 -0.00076 1.09864 D17 3.12430 -0.00001 0.00000 -0.00074 -0.00074 3.12355 D18 -1.03176 -0.00000 0.00000 -0.00088 -0.00088 -1.03265 D19 3.13945 -0.00000 0.00000 -0.00029 -0.00029 3.13916 D20 -1.04651 -0.00000 0.00000 -0.00031 -0.00031 -1.04682 D21 1.04141 -0.00000 0.00000 -0.00029 -0.00029 1.04112 D22 1.00736 -0.00000 0.00000 -0.00031 -0.00031 1.00705 D23 3.10458 -0.00000 0.00000 -0.00033 -0.00033 3.10425 D24 -1.09068 -0.00000 0.00000 -0.00031 -0.00031 -1.09099 D25 -1.01266 0.00000 0.00000 -0.00033 -0.00033 -1.01299 D26 1.08456 0.00000 0.00000 -0.00035 -0.00035 1.08421 D27 -3.11071 0.00000 0.00000 -0.00033 -0.00033 -3.11103 D28 -3.11885 -0.00002 0.00000 -0.00558 -0.00558 -3.12443 D29 0.87995 -0.00001 0.00000 -0.00511 -0.00511 0.87484 D30 -1.13442 -0.00001 0.00000 -0.00406 -0.00406 -1.13848 D31 1.02897 -0.00003 0.00000 -0.00579 -0.00579 1.02318 D32 -1.25541 -0.00001 0.00000 -0.00532 -0.00532 -1.26073 D33 3.01341 -0.00002 0.00000 -0.00428 -0.00428 3.00913 D34 -1.00412 -0.00001 0.00000 -0.00568 -0.00568 -1.00979 D35 2.99469 0.00000 0.00000 -0.00521 -0.00521 2.98948 D36 0.98032 -0.00000 0.00000 -0.00416 -0.00416 0.97616 D37 0.94877 -0.00002 0.00000 -0.00339 -0.00339 0.94538 D38 -2.91355 0.00001 0.00000 -0.00117 -0.00117 -2.91471 D39 -1.11248 0.00000 0.00000 -0.00216 -0.00216 -1.11464 D40 -3.05429 -0.00002 0.00000 -0.00360 -0.00360 -3.05789 D41 -0.63342 0.00001 0.00000 -0.00138 -0.00138 -0.63480 D42 1.16764 0.00000 0.00000 -0.00237 -0.00237 1.16528 D43 -1.05661 -0.00003 0.00000 -0.00435 -0.00436 -1.06097 D44 1.36425 -0.00000 0.00000 -0.00213 -0.00213 1.36212 D45 -3.11786 -0.00001 0.00000 -0.00312 -0.00312 -3.12098 D46 -0.07820 0.00003 0.00000 0.00248 0.00248 -0.07572 D47 2.09510 -0.00002 0.00000 0.00241 0.00241 2.09751 D48 -2.13703 -0.00001 0.00000 0.00238 0.00238 -2.13465 D49 3.09595 0.00001 0.00000 -0.00057 -0.00058 3.09537 D50 -1.04640 0.00001 0.00000 -0.00088 -0.00088 -1.04728 D51 1.01038 0.00001 0.00000 -0.00085 -0.00086 1.00952 D52 0.67013 0.00000 0.00000 -0.00251 -0.00251 0.66762 D53 2.81097 0.00000 0.00000 -0.00282 -0.00282 2.80815 D54 -1.41544 0.00000 0.00000 -0.00279 -0.00279 -1.41823 D55 -1.04830 -0.00001 0.00000 -0.00204 -0.00204 -1.05034 D56 1.09254 -0.00001 0.00000 -0.00235 -0.00235 1.09019 D57 -3.13387 -0.00001 0.00000 -0.00233 -0.00233 -3.13619 D58 1.80424 -0.00000 0.00000 -0.00022 -0.00022 1.80402 D59 -0.42658 -0.00000 0.00000 0.00040 0.00040 -0.42618 D60 -2.43084 -0.00002 0.00000 -0.00041 -0.00041 -2.43125 D61 -0.73369 -0.00000 0.00000 0.00065 0.00065 -0.73305 D62 1.44006 0.00001 0.00000 0.00054 0.00054 1.44060 D63 -2.77957 0.00001 0.00000 0.00020 0.00020 -2.77937 D64 0.32717 0.00000 0.00000 0.00230 0.00229 0.32946 D65 -1.79075 -0.00001 0.00000 0.00181 0.00180 -1.78895 D66 2.43427 0.00000 0.00000 0.00213 0.00212 2.43639 D67 0.61963 -0.00001 0.00000 -0.00098 -0.00098 0.61865 D68 -2.60175 -0.00000 0.00000 -0.00259 -0.00259 -2.60434 D69 3.08848 0.00006 0.00000 0.00402 0.00401 3.09249 D70 2.27523 0.00000 0.00000 -0.00281 -0.00281 2.27242 D71 -1.90022 0.00000 0.00000 -0.00278 -0.00278 -1.90300 D72 0.19471 -0.00001 0.00000 -0.00285 -0.00285 0.19186 D73 0.73966 0.00001 0.00000 0.00271 0.00271 0.74238 D74 -1.43486 -0.00001 0.00000 0.00240 0.00240 -1.43245 D75 2.93347 0.00001 0.00000 0.00279 0.00279 2.93625 Item Value Threshold Converged? Maximum Force 0.000074 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.023190 0.000060 NO RMS Displacement 0.005715 0.000040 NO Predicted change in Energy=-9.303484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039818 0.130755 0.135163 2 6 0 0.069960 -0.291325 1.605221 3 6 0 1.504100 -0.244897 2.143220 4 1 0 1.549388 -0.549238 3.195588 5 1 0 2.161476 -0.914275 1.574068 6 1 0 1.921134 0.767372 2.070176 7 1 0 -0.571518 0.358475 2.217929 8 1 0 -0.330579 -1.309033 1.720534 9 6 0 -1.467967 0.062006 -0.420945 10 1 0 -1.855034 -0.965650 -0.335431 11 1 0 -2.119966 0.690734 0.202101 12 6 0 -1.543512 0.516333 -1.880263 13 6 0 -2.834324 0.526405 -2.535839 14 6 0 -3.972156 1.281796 -1.895717 15 1 0 -4.878248 1.254073 -2.505428 16 1 0 -4.209354 0.903550 -0.897899 17 1 0 -3.640099 2.324935 -1.789076 18 1 0 -2.787250 0.642105 -3.615893 19 1 0 -0.787695 0.005319 -2.489860 20 1 0 0.337021 1.155818 0.011921 21 1 0 0.616025 -0.511532 -0.472856 22 1 0 -1.241987 1.715145 -1.855156 23 8 0 -0.883752 3.122114 -1.739654 24 6 0 -0.781223 3.525383 -3.045940 25 1 0 -1.348292 4.459886 -3.277668 26 1 0 0.263847 3.732114 -3.391243 27 1 0 -1.174689 2.774613 -3.781248 28 35 0 -3.707453 -1.642361 -2.696579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533387 0.000000 3 C 2.560681 1.532434 0.000000 4 H 3.514850 2.187348 1.096427 0.000000 5 H 2.829881 2.182538 1.097334 1.771222 0.000000 6 H 2.827523 2.182628 1.097243 1.771499 1.769696 7 H 2.161592 1.099612 2.162829 2.505594 3.082808 8 H 2.161235 1.099754 2.162659 2.507459 2.527375 9 C 1.534142 2.568153 3.937297 4.749459 4.255121 10 H 2.172227 2.815394 4.236387 4.922558 4.447603 11 H 2.155244 2.780102 4.216302 4.895167 4.773792 12 C 2.543955 3.924819 5.104490 6.038686 5.263646 13 C 3.885879 5.123663 6.427318 7.295423 6.627587 14 C 4.573035 5.574045 6.973749 7.730558 7.381299 15 H 5.625386 6.615924 8.036865 8.778839 8.420316 16 H 4.364569 5.099595 6.573499 7.213206 7.071250 17 H 4.634559 5.668386 6.966330 7.748452 7.447246 18 H 4.677636 6.024531 7.236700 8.162230 7.338113 19 H 2.732361 4.194432 5.174974 6.172018 5.104779 20 H 1.099068 2.168906 2.804730 3.809565 3.170839 21 H 1.101068 2.159880 2.775540 3.785508 2.596251 22 H 2.813693 4.209672 5.231612 6.199131 5.500635 23 O 3.629792 4.873328 5.667037 6.614802 6.045378 24 C 4.710901 6.076600 6.809191 7.809670 7.050851 25 H 5.665765 6.959027 7.723804 8.682794 8.046081 26 H 5.049508 6.417967 6.927129 7.960460 7.060045 27 H 4.859649 6.321644 7.168868 8.194194 7.308714 28 Br 4.961274 5.882145 7.248229 7.971632 7.294714 6 7 8 9 10 6 H 0.000000 7 H 2.530285 0.000000 8 H 3.082843 1.756712 0.000000 9 C 4.264883 2.802708 2.785558 0.000000 10 H 4.801016 3.149662 2.582415 1.101459 0.000000 11 H 4.452647 2.563523 3.083280 1.099358 1.761459 12 C 5.260490 4.214839 4.215318 1.530270 2.163290 13 C 6.624788 5.267523 5.268233 2.560346 2.833202 14 C 7.122065 5.416544 5.748978 3.151794 3.459438 15 H 8.210032 6.454465 6.716365 4.170864 4.333114 16 H 6.812554 4.820720 5.176544 2.907041 3.058285 17 H 6.946015 5.416571 6.039537 3.422102 4.015904 18 H 7.383491 6.246871 6.190285 3.504955 3.770323 19 H 5.358396 4.725964 4.434399 2.178621 2.592982 20 H 2.626160 2.515487 3.072547 2.154479 3.070242 21 H 3.131440 3.067165 2.518536 2.162097 2.516195 22 H 5.129507 4.345125 4.770941 2.200203 3.141982 23 O 5.284600 4.837113 5.649245 3.382981 4.430017 24 C 6.409680 6.146674 6.803964 4.399680 5.354372 25 H 7.274836 6.901199 7.700532 5.245620 6.192737 26 H 6.431437 6.598643 7.203941 5.029069 5.991380 27 H 6.917535 6.495511 6.903498 4.328496 5.130896 28 Br 7.759494 6.163588 5.570033 3.619209 3.076428 11 12 13 14 15 11 H 0.000000 12 C 2.167707 0.000000 13 C 2.834365 1.447783 0.000000 14 C 2.860210 2.546465 1.508321 0.000000 15 H 3.905916 3.472111 2.169804 1.092483 0.000000 16 H 2.370829 2.867349 2.171588 1.093149 1.776073 17 H 2.991019 2.770385 2.107519 1.099897 1.786874 18 H 3.876172 2.138952 1.087253 2.184540 2.445385 19 H 3.080810 1.097271 2.112424 3.481837 4.276944 20 H 2.507840 2.743302 4.116391 4.714230 5.791868 21 H 3.063766 2.775050 4.151882 5.127569 6.118476 22 H 2.460197 1.236405 2.100468 2.764645 3.722611 23 O 3.348171 2.691682 3.343104 3.598523 4.475711 24 C 4.514115 3.315761 3.670054 4.066786 4.715571 25 H 5.187560 4.188373 4.269763 4.346805 4.830547 26 H 5.276806 3.986334 4.539488 5.117068 5.776374 27 H 4.593818 2.974829 3.059391 3.689113 4.201917 28 Br 4.045465 3.163695 2.343445 3.043376 3.129956 16 17 18 19 20 16 H 0.000000 17 H 1.771604 0.000000 18 H 3.078673 2.626124 0.000000 19 H 3.879293 3.742716 2.381526 0.000000 20 H 4.643376 4.519724 4.815185 2.974482 0.000000 21 H 5.046524 5.281341 4.774080 2.511149 1.758667 22 H 3.221847 2.475308 2.576712 1.879557 2.508404 23 O 4.085365 2.869736 3.646097 3.207250 2.902520 24 C 4.820806 3.345737 3.558409 3.563722 4.026887 25 H 5.147476 3.467896 4.093953 4.558298 4.957675 26 H 5.850391 4.448358 4.348312 3.975832 4.268978 27 H 4.585169 3.201438 2.678672 3.080006 4.392481 28 Br 3.157344 4.070323 2.628820 3.358953 5.614583 21 22 23 24 25 21 H 0.000000 22 H 3.212640 0.000000 23 O 4.130072 1.456447 0.000000 24 C 4.986958 2.215227 1.370956 0.000000 25 H 6.036598 3.093290 2.090674 1.117391 0.000000 26 H 5.162320 2.948773 2.101625 1.119886 1.772440 27 H 4.995084 2.199280 2.091293 1.122118 1.767449 28 Br 4.991610 4.249630 5.620428 5.948987 6.568160 26 27 28 26 H 0.000000 27 H 1.771525 0.000000 28 Br 6.718538 5.205867 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 -2.354139 -0.638117 0.269571 2 6 0 -3.233803 -1.668385 -0.448768 3 6 0 -4.634245 -1.798347 0.159697 4 1 0 -5.238917 -2.539454 -0.376293 5 1 0 -4.581082 -2.108811 1.210852 6 1 0 -5.170616 -0.841764 0.125098 7 1 0 -3.320393 -1.394144 -1.510107 8 1 0 -2.734345 -2.647965 -0.428202 9 6 0 -0.940765 -0.519672 -0.315183 10 1 0 -0.429969 -1.494122 -0.262781 11 1 0 -1.020319 -0.269385 -1.382712 12 6 0 -0.101696 0.536230 0.407838 13 6 0 1.251193 0.776288 -0.048386 14 6 0 1.483387 1.108368 -1.501260 15 1 0 2.535480 1.312834 -1.712950 16 1 0 1.140220 0.312007 -2.166858 17 1 0 0.889322 2.007844 -1.719899 18 1 0 1.856575 1.365909 0.635704 19 1 0 -0.138789 0.390036 1.494694 20 1 0 -2.833262 0.350430 0.235413 21 1 0 -2.283059 -0.907056 1.334920 22 1 0 -0.665011 1.609722 0.164960 23 8 0 -1.382824 2.831262 -0.172412 24 6 0 -0.755788 3.781660 0.591191 25 1 0 -0.449543 4.692108 0.020350 26 1 0 -1.364963 4.171752 1.446105 27 1 0 0.194642 3.421928 1.067032 28 35 0 2.582622 -1.130004 0.243308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7752440 0.4020683 0.2848779 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 784.4588356054 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000079 0.000889 Ang= -0.10 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= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1614 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2156 2016. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69825673 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000459 0.000003489 0.000010861 2 6 -0.000001196 0.000002339 0.000003683 3 6 0.000000126 0.000017119 0.000006151 4 1 -0.000000572 0.000020302 0.000007671 5 1 0.000002373 0.000017081 0.000009439 6 1 -0.000003307 0.000017850 0.000003857 7 1 -0.000002303 0.000010920 0.000002571 8 1 0.000003240 0.000010065 0.000009271 9 6 0.000008620 0.000008282 -0.000001303 10 1 -0.000001821 0.000001513 0.000009546 11 1 -0.000000244 0.000003123 -0.000006093 12 6 -0.000400872 0.000036652 0.000015513 13 6 0.000022654 -0.000016869 -0.000011013 14 6 -0.000019040 -0.000078664 0.000011244 15 1 0.000002443 -0.000014261 -0.000000399 16 1 0.000004187 -0.000026774 -0.000019860 17 1 0.000005384 0.000035812 -0.000017172 18 1 0.000006241 0.000002673 0.000003558 19 1 0.000001557 -0.000007561 -0.000000807 20 1 0.000009803 -0.000003775 0.000008576 21 1 0.000005683 0.000011947 0.000001442 22 1 0.000678910 -0.000138849 -0.000040728 23 8 -0.000354926 0.000072557 -0.000008842 24 6 0.000008731 0.000035516 -0.000000611 25 1 -0.000005891 -0.000001504 -0.000004199 26 1 0.000003439 -0.000010850 0.000000884 27 1 0.000013149 -0.000028632 -0.000020430 28 35 0.000013174 0.000020499 0.000027190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678910 RMS 0.000097165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055622 RMS 0.000011594 Search for a saddle point. Step number 74 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04848 0.00020 0.00135 0.00188 0.00195 Eigenvalues --- 0.00255 0.00289 0.00362 0.00612 0.00925 Eigenvalues --- 0.01456 0.01875 0.02180 0.02751 0.02819 Eigenvalues --- 0.03223 0.03619 0.03883 0.03969 0.03994 Eigenvalues --- 0.04018 0.04074 0.04234 0.04580 0.04712 Eigenvalues --- 0.04720 0.05091 0.05824 0.06292 0.06745 Eigenvalues --- 0.06853 0.07058 0.07241 0.07306 0.07474 Eigenvalues --- 0.07590 0.08209 0.08659 0.09918 0.10934 Eigenvalues --- 0.11497 0.11821 0.12486 0.12871 0.13432 Eigenvalues --- 0.13538 0.13647 0.14325 0.15224 0.16120 Eigenvalues --- 0.16599 0.18193 0.19931 0.22467 0.22823 Eigenvalues --- 0.26788 0.27338 0.27512 0.27774 0.28408 Eigenvalues --- 0.29403 0.30939 0.31190 0.32106 0.32235 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33656 0.33699 0.34475 Eigenvalues --- 0.35182 0.37783 0.40596 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71080 -0.46414 -0.40216 0.11791 0.10888 A35 D61 D63 R26 D52 1 0.09113 0.08206 0.07481 -0.06310 0.06225 RFO step: Lambda0=3.453652208D-09 Lambda=-9.58807905D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339397 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 -0.00000 0.00000 -0.00002 -0.00002 2.89766 R2 2.89911 0.00002 0.00000 0.00000 0.00000 2.89911 R3 2.07694 -0.00001 0.00000 0.00002 0.00002 2.07696 R4 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 R5 2.89588 0.00000 0.00000 0.00003 0.00003 2.89591 R6 2.07797 -0.00000 0.00000 -0.00001 -0.00001 2.07796 R7 2.07823 -0.00000 0.00000 -0.00001 -0.00001 2.07822 R8 2.07195 -0.00000 0.00000 -0.00001 -0.00001 2.07194 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 R12 2.07749 -0.00000 0.00000 0.00003 0.00003 2.07752 R13 2.89179 0.00001 0.00000 0.00005 0.00005 2.89185 R14 2.73591 -0.00003 0.00000 -0.00032 -0.00032 2.73559 R15 2.07354 0.00000 0.00000 0.00001 0.00001 2.07355 R16 2.33647 0.00004 0.00000 -0.00004 -0.00004 2.33643 R17 2.85031 -0.00001 0.00000 -0.00002 -0.00002 2.85029 R18 2.05461 -0.00000 0.00000 -0.00001 -0.00001 2.05460 R19 4.42847 -0.00002 0.00000 -0.00119 -0.00119 4.42728 R20 2.06449 -0.00000 0.00000 0.00002 0.00002 2.06451 R21 2.06575 -0.00000 0.00000 -0.00005 -0.00005 2.06570 R22 2.07850 0.00006 0.00000 0.00023 0.00023 2.07873 R23 5.96651 -0.00002 0.00000 -0.00026 -0.00026 5.96626 R24 6.04984 0.00002 0.00000 0.00084 0.00084 6.05068 R25 2.75229 0.00000 0.00000 -0.00010 -0.00010 2.75218 R26 2.59073 -0.00001 0.00000 -0.00007 -0.00007 2.59066 R27 2.11156 0.00000 0.00000 0.00003 0.00003 2.11159 R28 2.11628 0.00000 0.00000 0.00002 0.00002 2.11629 R29 2.12050 0.00002 0.00000 0.00014 0.00014 2.12063 A1 1.98431 0.00002 0.00000 0.00036 0.00036 1.98466 A2 1.91737 -0.00001 0.00000 -0.00018 -0.00018 1.91720 A3 1.90307 -0.00000 0.00000 -0.00005 -0.00005 1.90302 A4 1.89688 0.00001 0.00000 0.00012 0.00012 1.89699 A5 1.90517 -0.00001 0.00000 -0.00017 -0.00017 1.90501 A6 1.85241 -0.00000 0.00000 -0.00011 -0.00011 1.85229 A7 1.97712 -0.00001 0.00000 -0.00018 -0.00018 1.97694 A8 1.90685 0.00000 0.00000 0.00008 0.00008 1.90693 A9 1.90622 0.00001 0.00000 0.00002 0.00002 1.90625 A10 1.90967 0.00000 0.00000 0.00002 0.00002 1.90969 A11 1.90930 0.00000 0.00000 0.00003 0.00003 1.90932 A12 1.85038 -0.00000 0.00000 0.00004 0.00004 1.85043 A13 1.94681 0.00000 0.00000 0.00005 0.00005 1.94686 A14 1.93914 -0.00000 0.00000 -0.00004 -0.00004 1.93909 A15 1.93936 -0.00000 0.00000 0.00001 0.00001 1.93936 A16 1.87943 -0.00000 0.00000 0.00001 0.00001 1.87944 A17 1.87997 -0.00000 0.00000 0.00000 0.00000 1.87998 A18 1.87606 -0.00000 0.00000 -0.00002 -0.00002 1.87604 A19 1.91857 -0.00001 0.00000 -0.00001 -0.00001 1.91856 A20 1.89762 0.00001 0.00000 0.00024 0.00024 1.89786 A21 1.95879 -0.00000 0.00000 -0.00041 -0.00041 1.95838 A22 1.85581 -0.00000 0.00000 0.00003 0.00003 1.85584 A23 1.91101 0.00000 0.00000 0.00011 0.00011 1.91112 A24 1.91919 -0.00000 0.00000 0.00006 0.00006 1.91925 A25 2.06906 0.00002 0.00000 0.00003 0.00003 2.06909 A26 1.93641 -0.00002 0.00000 -0.00026 -0.00026 1.93615 A27 1.83016 0.00000 0.00000 -0.00029 -0.00029 1.82987 A28 1.94530 -0.00000 0.00000 0.00011 0.00011 1.94540 A29 1.79249 -0.00002 0.00000 -0.00002 -0.00002 1.79247 A30 1.87010 0.00002 0.00000 0.00049 0.00049 1.87059 A31 2.07589 0.00001 0.00000 -0.00027 -0.00027 2.07562 A32 1.99539 0.00000 0.00000 0.00018 0.00018 1.99557 A33 1.93564 -0.00001 0.00000 -0.00008 -0.00008 1.93557 A34 1.98335 -0.00001 0.00000 -0.00016 -0.00016 1.98319 A35 1.78394 -0.00000 0.00000 0.00027 0.00027 1.78420 A36 1.61729 0.00001 0.00000 0.00021 0.00021 1.61750 A37 1.95638 0.00000 0.00000 -0.00000 -0.00000 1.95638 A38 1.95820 0.00000 0.00000 0.00011 0.00011 1.95831 A39 1.86333 -0.00001 0.00000 -0.00001 -0.00001 1.86332 A40 1.89724 -0.00000 0.00000 -0.00009 -0.00009 1.89716 A41 1.90558 -0.00000 0.00000 -0.00036 -0.00036 1.90522 A42 1.88091 0.00001 0.00000 0.00035 0.00035 1.88126 A43 1.29170 -0.00000 0.00000 -0.00011 -0.00011 1.29159 A44 1.88112 0.00003 0.00000 0.00087 0.00087 1.88200 A45 3.08244 -0.00002 0.00000 -0.00053 -0.00053 3.08191 A46 1.79978 0.00003 0.00000 0.00015 0.00015 1.79993 A47 1.98849 -0.00000 0.00000 -0.00021 -0.00021 1.98828 A48 2.00191 0.00000 0.00000 0.00021 0.00021 2.00212 A49 1.98378 -0.00003 0.00000 -0.00025 -0.00025 1.98354 A50 1.82891 0.00000 0.00000 0.00008 0.00008 1.82899 A51 1.81905 0.00002 0.00000 0.00020 0.00020 1.81925 A52 1.82211 0.00001 0.00000 -0.00000 -0.00000 1.82211 A53 1.52702 -0.00002 0.00000 -0.00062 -0.00062 1.52640 A54 0.75818 0.00000 0.00000 0.00007 0.00007 0.75824 D1 3.12228 -0.00001 0.00000 -0.00124 -0.00124 3.12103 D2 -1.02723 -0.00001 0.00000 -0.00128 -0.00128 -1.02851 D3 0.98954 -0.00000 0.00000 -0.00117 -0.00117 0.98837 D4 -1.03103 0.00001 0.00000 -0.00098 -0.00098 -1.03200 D5 1.10265 0.00001 0.00000 -0.00101 -0.00101 1.10164 D6 3.11942 0.00001 0.00000 -0.00090 -0.00090 3.11851 D7 0.99224 -0.00000 0.00000 -0.00124 -0.00124 0.99100 D8 3.12592 -0.00000 0.00000 -0.00127 -0.00127 3.12465 D9 -1.14050 -0.00000 0.00000 -0.00116 -0.00116 -1.14167 D10 -1.03023 0.00000 0.00000 0.00179 0.00179 -1.02844 D11 0.99468 0.00000 0.00000 0.00196 0.00196 0.99665 D12 3.12167 0.00001 0.00000 0.00194 0.00194 3.12361 D13 3.11176 -0.00000 0.00000 0.00169 0.00169 3.11345 D14 -1.14651 0.00000 0.00000 0.00186 0.00186 -1.14465 D15 0.98048 0.00000 0.00000 0.00184 0.00184 0.98231 D16 1.09864 0.00000 0.00000 0.00185 0.00185 1.10049 D17 3.12355 0.00000 0.00000 0.00202 0.00202 3.12558 D18 -1.03265 0.00001 0.00000 0.00200 0.00200 -1.03065 D19 3.13916 -0.00000 0.00000 0.00028 0.00028 3.13944 D20 -1.04682 -0.00000 0.00000 0.00029 0.00029 -1.04653 D21 1.04112 -0.00000 0.00000 0.00024 0.00024 1.04136 D22 1.00705 0.00000 0.00000 0.00028 0.00028 1.00733 D23 3.10425 0.00000 0.00000 0.00029 0.00029 3.10454 D24 -1.09099 0.00000 0.00000 0.00024 0.00024 -1.09075 D25 -1.01299 -0.00000 0.00000 0.00020 0.00020 -1.01279 D26 1.08421 0.00000 0.00000 0.00022 0.00022 1.08442 D27 -3.11103 -0.00000 0.00000 0.00016 0.00016 -3.11087 D28 -3.12443 -0.00001 0.00000 -0.00470 -0.00470 -3.12913 D29 0.87484 -0.00001 0.00000 -0.00461 -0.00461 0.87023 D30 -1.13848 -0.00002 0.00000 -0.00491 -0.00491 -1.14338 D31 1.02318 -0.00000 0.00000 -0.00449 -0.00449 1.01869 D32 -1.26073 -0.00000 0.00000 -0.00440 -0.00440 -1.26513 D33 3.00913 -0.00001 0.00000 -0.00470 -0.00470 3.00444 D34 -1.00979 0.00000 0.00000 -0.00463 -0.00463 -1.01442 D35 2.98948 -0.00000 0.00000 -0.00454 -0.00454 2.98494 D36 0.97616 -0.00001 0.00000 -0.00483 -0.00483 0.97132 D37 0.94538 0.00000 0.00000 0.00038 0.00038 0.94576 D38 -2.91471 0.00000 0.00000 -0.00002 -0.00002 -2.91473 D39 -1.11464 0.00001 0.00000 0.00028 0.00028 -1.11436 D40 -3.05789 -0.00000 0.00000 0.00013 0.00013 -3.05777 D41 -0.63480 -0.00000 0.00000 -0.00027 -0.00027 -0.63507 D42 1.16528 0.00000 0.00000 0.00003 0.00003 1.16530 D43 -1.06097 0.00000 0.00000 0.00073 0.00073 -1.06024 D44 1.36212 0.00000 0.00000 0.00034 0.00034 1.36246 D45 -3.12098 0.00001 0.00000 0.00063 0.00063 -3.12035 D46 -0.07572 -0.00004 0.00000 -0.00421 -0.00421 -0.07993 D47 2.09751 -0.00002 0.00000 -0.00432 -0.00432 2.09319 D48 -2.13465 -0.00003 0.00000 -0.00400 -0.00400 -2.13865 D49 3.09537 0.00000 0.00000 -0.00013 -0.00013 3.09525 D50 -1.04728 0.00001 0.00000 -0.00016 -0.00016 -1.04744 D51 1.00952 0.00001 0.00000 0.00032 0.00032 1.00984 D52 0.66762 0.00000 0.00000 0.00013 0.00013 0.66775 D53 2.80815 0.00001 0.00000 0.00010 0.00010 2.80824 D54 -1.41823 0.00001 0.00000 0.00058 0.00058 -1.41766 D55 -1.05034 -0.00001 0.00000 -0.00018 -0.00018 -1.05052 D56 1.09019 -0.00000 0.00000 -0.00022 -0.00022 1.08997 D57 -3.13619 0.00000 0.00000 0.00026 0.00026 -3.13593 D58 1.80402 0.00000 0.00000 -0.00011 -0.00011 1.80391 D59 -0.42618 0.00000 0.00000 0.00009 0.00009 -0.42609 D60 -2.43125 0.00001 0.00000 0.00017 0.00017 -2.43108 D61 -0.73305 0.00000 0.00000 0.00033 0.00033 -0.73272 D62 1.44060 0.00000 0.00000 0.00034 0.00034 1.44094 D63 -2.77937 0.00000 0.00000 0.00006 0.00006 -2.77931 D64 0.32946 -0.00001 0.00000 -0.00100 -0.00100 0.32846 D65 -1.78895 -0.00001 0.00000 -0.00079 -0.00079 -1.78974 D66 2.43639 -0.00001 0.00000 -0.00069 -0.00069 2.43570 D67 0.61865 -0.00000 0.00000 -0.00015 -0.00015 0.61850 D68 -2.60434 -0.00000 0.00000 0.00072 0.00072 -2.60361 D69 3.09249 -0.00003 0.00000 0.00248 0.00248 3.09497 D70 2.27242 -0.00000 0.00000 0.00054 0.00054 2.27296 D71 -1.90300 0.00001 0.00000 0.00065 0.00065 -1.90235 D72 0.19186 -0.00000 0.00000 0.00062 0.00062 0.19248 D73 0.74238 -0.00001 0.00000 -0.00077 -0.00077 0.74160 D74 -1.43245 -0.00000 0.00000 -0.00050 -0.00050 -1.43296 D75 2.93625 -0.00002 0.00000 -0.00066 -0.00066 2.93559 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.012582 0.000060 NO RMS Displacement 0.003394 0.000040 NO Predicted change in Energy=-4.777357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040147 0.131435 0.136233 2 6 0 0.070288 -0.290829 1.606178 3 6 0 1.505411 -0.248877 2.141957 4 1 0 1.551452 -0.553474 3.194214 5 1 0 2.159807 -0.920206 1.571669 6 1 0 1.925463 0.762105 2.068348 7 1 0 -0.568195 0.361082 2.219765 8 1 0 -0.333294 -1.307250 1.722172 9 6 0 -1.468826 0.065747 -0.418885 10 1 0 -1.858689 -0.960692 -0.331444 11 1 0 -2.118871 0.697392 0.203282 12 6 0 -1.543363 0.517809 -1.878988 13 6 0 -2.833252 0.524958 -2.536039 14 6 0 -3.972604 1.280079 -1.898334 15 1 0 -4.878043 1.250308 -2.508938 16 1 0 -4.210499 0.903266 -0.900168 17 1 0 -3.641986 2.323984 -1.793485 18 1 0 -2.785261 0.639145 -3.616209 19 1 0 -0.786022 0.006841 -2.486737 20 1 0 0.338942 1.155648 0.012716 21 1 0 0.613772 -0.512228 -0.472402 22 1 0 -1.243900 1.717136 -1.854922 23 8 0 -0.888537 3.124813 -1.739856 24 6 0 -0.782619 3.527008 -3.046162 25 1 0 -1.350252 4.460609 -3.280214 26 1 0 0.263154 3.734698 -3.388781 27 1 0 -1.173101 2.774887 -3.781790 28 35 0 -3.702791 -1.644775 -2.693955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533376 0.000000 3 C 2.560531 1.532448 0.000000 4 H 3.514761 2.187394 1.096424 0.000000 5 H 2.829528 2.182521 1.097336 1.771226 0.000000 6 H 2.827443 2.182647 1.097245 1.771499 1.769684 7 H 2.161638 1.099608 2.162856 2.505767 3.082811 8 H 2.161239 1.099747 2.162685 2.507460 2.527450 9 C 1.534143 2.568443 3.937384 4.749738 4.254573 10 H 2.172224 2.814968 4.235748 4.921906 4.446548 11 H 2.155434 2.781567 4.217737 4.897103 4.774536 12 C 2.543631 3.924812 5.104001 6.038453 5.261976 13 C 3.885528 5.123867 6.427011 7.295509 6.625134 14 C 4.574173 5.576229 6.976411 7.733768 7.381642 15 H 5.626192 6.617799 8.039084 8.781685 8.419847 16 H 4.365969 5.102232 6.576746 7.217073 7.072187 17 H 4.637275 5.672383 6.971586 7.754271 7.450492 18 H 4.676990 6.024312 7.235670 8.161574 7.334804 19 H 2.729803 4.192115 5.171157 6.168545 5.099803 20 H 1.099080 2.168777 2.804819 3.809621 3.170971 21 H 1.101067 2.159835 2.774751 3.784841 2.595168 22 H 2.815700 4.211678 5.234402 6.201890 5.502938 23 O 3.633151 4.876669 5.672851 6.620302 6.051511 24 C 4.712623 6.078454 6.812413 7.812843 7.054074 25 H 5.668354 6.962107 7.728778 8.687874 8.050743 26 H 5.049873 6.418075 6.928285 7.961405 7.061975 27 H 4.860281 6.322566 7.169962 8.195476 7.309003 28 Br 4.957806 5.878812 7.242923 7.966715 7.286330 6 7 8 9 10 6 H 0.000000 7 H 2.530233 0.000000 8 H 3.082864 1.756732 0.000000 9 C 4.265260 2.803718 2.785441 0.000000 10 H 4.800712 3.149782 2.581525 1.101461 0.000000 11 H 4.454133 2.565912 3.084462 1.099375 1.761496 12 C 5.260598 4.216076 4.214672 1.530299 2.163398 13 C 6.625857 5.270200 5.266796 2.560248 2.831461 14 C 7.126714 5.421559 5.748645 3.151551 3.456130 15 H 8.214474 6.459578 6.715515 4.170643 4.329723 16 H 6.817774 4.826419 5.176463 2.906861 3.054308 17 H 6.953395 5.422855 6.040956 3.422248 4.013329 18 H 7.383781 6.249104 6.188611 3.504949 3.769310 19 H 5.354566 4.724838 4.432461 2.178463 2.594615 20 H 2.626318 2.515015 3.072459 2.154574 3.070330 21 H 3.130474 3.067162 2.518958 2.161975 2.516755 22 H 5.133127 4.347245 4.771972 2.199973 3.141611 23 O 5.291824 4.839362 5.651293 3.382245 4.429014 24 C 6.413782 6.148094 6.805068 4.399295 5.354165 25 H 7.281233 6.904166 7.702355 5.245577 6.192275 26 H 6.432716 6.597592 7.204084 5.028045 5.991345 27 H 6.919285 6.497002 6.903819 4.328513 5.131226 28 Br 7.755633 6.163910 5.565034 3.618345 3.074108 11 12 13 14 15 11 H 0.000000 12 C 2.167788 0.000000 13 C 2.836186 1.447612 0.000000 14 C 2.862279 2.546103 1.508310 0.000000 15 H 3.908309 3.471812 2.169801 1.092494 0.000000 16 H 2.373793 2.867103 2.171635 1.093123 1.776005 17 H 2.992116 2.770162 2.107589 1.100018 1.786754 18 H 3.877625 2.138918 1.087249 2.184416 2.445262 19 H 3.080511 1.097275 2.112351 3.481617 4.276837 20 H 2.507421 2.743803 4.117856 4.717735 5.795225 21 H 3.063833 2.773571 4.149257 5.126451 6.116703 22 H 2.457978 1.236383 2.100298 2.763825 3.721916 23 O 3.343931 2.691584 3.342913 3.597169 4.474529 24 C 4.511229 3.316068 3.671189 4.067211 4.716404 25 H 5.185299 4.188842 4.271117 4.347654 4.831791 26 H 5.272778 3.986396 4.540631 5.117443 5.777388 27 H 4.592523 2.975257 3.061075 3.690403 4.203699 28 Br 4.048274 3.162921 2.342813 3.043121 3.130009 16 17 18 19 20 16 H 0.000000 17 H 1.771909 0.000000 18 H 3.078627 2.625830 0.000000 19 H 3.879152 3.742496 2.381695 0.000000 20 H 4.646985 4.524948 4.816276 2.971963 0.000000 21 H 5.045811 5.282125 4.771018 2.507271 1.758602 22 H 3.220970 2.474440 2.576818 1.879881 2.511718 23 O 4.083598 2.868045 3.646478 3.207816 2.907890 24 C 4.820754 3.345511 3.560236 3.564343 4.029638 25 H 5.147846 3.468079 4.095819 4.558948 4.961808 26 H 5.850108 4.448055 4.350517 3.976351 4.269359 27 H 4.586120 3.201884 2.681020 3.080434 4.393915 28 Br 3.157206 4.070085 2.628442 3.358320 5.612846 21 22 23 24 25 21 H 0.000000 22 H 3.214401 0.000000 23 O 4.134179 1.456391 0.000000 24 C 4.988946 2.215281 1.370917 0.000000 25 H 6.039065 3.093447 2.090511 1.117407 0.000000 26 H 5.163776 2.948642 2.101739 1.119894 1.772516 27 H 4.995007 2.199243 2.091153 1.122191 1.767659 28 Br 4.985046 4.248831 5.619546 5.949689 6.569159 26 27 28 26 H 0.000000 27 H 1.771587 0.000000 28 Br 6.719392 5.207315 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 -2.353582 -0.636954 0.268081 2 6 0 -3.234016 -1.666491 -0.450343 3 6 0 -4.632441 -1.799661 0.162087 4 1 0 -5.237825 -2.540315 -0.373719 5 1 0 -4.575628 -2.112444 1.212365 6 1 0 -5.170141 -0.843690 0.131348 7 1 0 -3.324160 -1.389659 -1.510709 8 1 0 -2.733291 -2.645492 -0.433739 9 6 0 -0.941404 -0.516016 -0.319047 10 1 0 -0.430269 -1.490525 -0.271214 11 1 0 -1.022881 -0.261677 -1.385490 12 6 0 -0.101558 0.537455 0.406676 13 6 0 1.252290 0.775734 -0.047085 14 6 0 1.486846 1.109818 -1.499108 15 1 0 2.539556 1.312860 -1.709156 16 1 0 1.143241 0.315206 -2.166524 17 1 0 0.894868 2.011024 -1.716888 18 1 0 1.857789 1.363372 0.638598 19 1 0 -0.140665 0.389596 1.493240 20 1 0 -2.833764 0.351192 0.236932 21 1 0 -2.280097 -0.907894 1.332760 22 1 0 -0.662701 1.612101 0.163988 23 8 0 -1.378169 2.834773 -0.174027 24 6 0 -0.752915 3.783583 0.592937 25 1 0 -0.444535 4.694680 0.024251 26 1 0 -1.364223 4.172732 1.446769 27 1 0 0.195947 3.422318 1.070911 28 35 0 2.579280 -1.133039 0.243523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7740811 0.4025859 0.2849796 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 784.5216003204 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000218 0.000081 0.000368 Ang= -0.05 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2155 1934. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2152 2013. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69825760 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003466 0.000007054 0.000016036 2 6 -0.000001574 0.000012012 0.000004633 3 6 -0.000002594 0.000019843 0.000008751 4 1 -0.000002992 0.000021312 0.000009667 5 1 0.000001047 0.000015785 0.000011948 6 1 -0.000004793 0.000017547 0.000004646 7 1 -0.000007637 0.000006773 0.000002950 8 1 0.000005402 0.000007061 0.000007336 9 6 0.000010564 0.000022180 0.000009261 10 1 0.000008101 -0.000003822 -0.000003806 11 1 0.000001945 -0.000006877 -0.000001599 12 6 -0.000282980 0.000031258 0.000073083 13 6 -0.000098228 0.000001769 -0.000045891 14 6 -0.000057818 0.000014424 -0.000041027 15 1 -0.000000024 -0.000033032 0.000000257 16 1 0.000020436 -0.000015135 0.000005380 17 1 -0.000001150 -0.000049733 0.000014154 18 1 0.000022999 0.000006498 -0.000003871 19 1 -0.000008788 0.000004426 -0.000016932 20 1 -0.000002060 0.000004482 0.000000976 21 1 0.000001801 0.000001573 0.000008495 22 1 0.000708233 -0.000161634 -0.000048829 23 8 -0.000289007 0.000084264 0.000029714 24 6 -0.000067431 -0.000002066 -0.000024297 25 1 0.000007757 -0.000012875 -0.000031452 26 1 0.000003030 -0.000007058 0.000011555 27 1 0.000027844 0.000019837 -0.000023559 28 35 0.000004450 -0.000005869 0.000022419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708233 RMS 0.000094030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108586 RMS 0.000013862 Search for a saddle point. Step number 75 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04848 0.00010 0.00127 0.00182 0.00224 Eigenvalues --- 0.00251 0.00290 0.00362 0.00606 0.00900 Eigenvalues --- 0.01459 0.01871 0.02176 0.02752 0.02823 Eigenvalues --- 0.03224 0.03617 0.03895 0.03968 0.03994 Eigenvalues --- 0.04017 0.04075 0.04234 0.04590 0.04712 Eigenvalues --- 0.04720 0.05091 0.05824 0.06294 0.06742 Eigenvalues --- 0.06852 0.07059 0.07244 0.07307 0.07476 Eigenvalues --- 0.07593 0.08210 0.08660 0.09920 0.10933 Eigenvalues --- 0.11499 0.11830 0.12486 0.12875 0.13432 Eigenvalues --- 0.13543 0.13655 0.14348 0.15232 0.16120 Eigenvalues --- 0.16603 0.18208 0.19939 0.22465 0.22824 Eigenvalues --- 0.26786 0.27338 0.27513 0.27774 0.28409 Eigenvalues --- 0.29404 0.30938 0.31191 0.32107 0.32235 Eigenvalues --- 0.32411 0.32855 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33655 0.33699 0.34475 Eigenvalues --- 0.35182 0.37819 0.40598 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71063 0.46432 0.40235 -0.11798 -0.10885 A35 D61 D63 R26 D52 1 -0.09118 -0.08219 -0.07487 0.06309 -0.06205 RFO step: Lambda0=7.281818273D-10 Lambda=-2.03828277D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00834681 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 0.00000 0.00000 0.00002 0.00002 2.89768 R2 2.89911 0.00000 0.00000 -0.00005 -0.00005 2.89906 R3 2.07696 -0.00000 0.00000 0.00009 0.00009 2.07705 R4 2.08072 0.00000 0.00000 -0.00004 -0.00004 2.08067 R5 2.89591 -0.00000 0.00000 0.00000 0.00000 2.89591 R6 2.07796 0.00000 0.00000 -0.00001 -0.00001 2.07795 R7 2.07822 0.00000 0.00000 -0.00002 -0.00002 2.07820 R8 2.07194 0.00000 0.00000 -0.00001 -0.00001 2.07193 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07367 R10 2.07349 -0.00000 0.00000 -0.00001 -0.00001 2.07349 R11 2.08146 0.00000 0.00000 -0.00003 -0.00003 2.08143 R12 2.07752 -0.00001 0.00000 -0.00004 -0.00004 2.07748 R13 2.89185 0.00002 0.00000 0.00020 0.00020 2.89205 R14 2.73559 0.00011 0.00000 0.00055 0.00055 2.73614 R15 2.07355 -0.00000 0.00000 -0.00002 -0.00002 2.07353 R16 2.33643 0.00003 0.00000 -0.00069 -0.00069 2.33573 R17 2.85029 0.00000 0.00000 -0.00023 -0.00023 2.85006 R18 2.05460 0.00000 0.00000 -0.00001 -0.00001 2.05459 R19 4.42728 0.00001 0.00000 0.00231 0.00231 4.42958 R20 2.06451 -0.00000 0.00000 -0.00007 -0.00007 2.06445 R21 2.06570 0.00001 0.00000 0.00012 0.00012 2.06582 R22 2.07873 -0.00002 0.00000 -0.00009 -0.00009 2.07864 R23 5.96626 -0.00001 0.00000 0.00445 0.00445 5.97071 R24 6.05068 0.00004 0.00000 -0.04088 -0.04088 6.00980 R25 2.75218 0.00002 0.00000 0.00184 0.00185 2.75403 R26 2.59066 0.00002 0.00000 -0.00021 -0.00021 2.59045 R27 2.11159 -0.00001 0.00000 -0.00003 -0.00003 2.11156 R28 2.11629 0.00000 0.00000 0.00006 0.00006 2.11636 R29 2.12063 -0.00001 0.00000 0.00008 0.00008 2.12071 A1 1.98466 -0.00002 0.00000 -0.00003 -0.00003 1.98464 A2 1.91720 0.00001 0.00000 -0.00036 -0.00036 1.91684 A3 1.90302 0.00000 0.00000 0.00003 0.00003 1.90305 A4 1.89699 0.00000 0.00000 0.00022 0.00022 1.89721 A5 1.90501 0.00001 0.00000 0.00017 0.00017 1.90518 A6 1.85229 -0.00000 0.00000 -0.00004 -0.00004 1.85226 A7 1.97694 0.00001 0.00000 -0.00003 -0.00003 1.97691 A8 1.90693 -0.00000 0.00000 0.00005 0.00005 1.90698 A9 1.90625 -0.00000 0.00000 -0.00008 -0.00008 1.90617 A10 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A11 1.90932 -0.00000 0.00000 0.00005 0.00005 1.90937 A12 1.85043 0.00000 0.00000 0.00002 0.00002 1.85045 A13 1.94686 -0.00000 0.00000 -0.00002 -0.00002 1.94684 A14 1.93909 0.00000 0.00000 0.00001 0.00001 1.93910 A15 1.93936 -0.00000 0.00000 0.00000 0.00000 1.93937 A16 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A18 1.87604 0.00000 0.00000 0.00001 0.00001 1.87605 A19 1.91856 -0.00001 0.00000 0.00011 0.00011 1.91867 A20 1.89786 -0.00002 0.00000 -0.00030 -0.00030 1.89756 A21 1.95838 0.00006 0.00000 0.00037 0.00037 1.95875 A22 1.85584 0.00001 0.00000 0.00017 0.00017 1.85601 A23 1.91112 -0.00002 0.00000 -0.00023 -0.00023 1.91089 A24 1.91925 -0.00001 0.00000 -0.00014 -0.00014 1.91911 A25 2.06909 -0.00002 0.00000 -0.00050 -0.00051 2.06858 A26 1.93615 0.00002 0.00000 0.00016 0.00017 1.93632 A27 1.82987 0.00001 0.00000 -0.00010 -0.00011 1.82976 A28 1.94540 -0.00000 0.00000 -0.00044 -0.00044 1.94497 A29 1.79247 -0.00000 0.00000 0.00094 0.00095 1.79343 A30 1.87059 -0.00000 0.00000 0.00009 0.00009 1.87068 A31 2.07562 0.00001 0.00000 -0.00012 -0.00011 2.07551 A32 1.99557 -0.00001 0.00000 -0.00001 -0.00001 1.99556 A33 1.93557 -0.00000 0.00000 -0.00097 -0.00097 1.93459 A34 1.98319 0.00000 0.00000 0.00049 0.00049 1.98368 A35 1.78420 -0.00001 0.00000 0.00071 0.00071 1.78492 A36 1.61750 0.00001 0.00000 -0.00018 -0.00018 1.61732 A37 1.95638 0.00000 0.00000 0.00032 0.00032 1.95670 A38 1.95831 -0.00000 0.00000 -0.00014 -0.00014 1.95817 A39 1.86332 -0.00002 0.00000 -0.00053 -0.00053 1.86278 A40 1.89716 0.00000 0.00000 0.00030 0.00031 1.89746 A41 1.90522 0.00002 0.00000 0.00061 0.00061 1.90583 A42 1.88126 -0.00000 0.00000 -0.00059 -0.00059 1.88067 A43 1.29159 0.00000 0.00000 -0.00038 -0.00038 1.29120 A44 1.88200 0.00003 0.00000 0.00236 0.00235 1.88435 A45 3.08191 -0.00000 0.00000 -0.00025 -0.00028 3.08164 A46 1.79993 -0.00000 0.00000 -0.00123 -0.00120 1.79873 A47 1.98828 0.00002 0.00000 0.00031 0.00031 1.98858 A48 2.00212 -0.00003 0.00000 -0.00027 -0.00027 2.00185 A49 1.98354 0.00002 0.00000 0.00012 0.00014 1.98367 A50 1.82899 -0.00000 0.00000 0.00006 0.00006 1.82905 A51 1.81925 -0.00001 0.00000 -0.00022 -0.00023 1.81902 A52 1.82211 0.00000 0.00000 -0.00002 -0.00002 1.82209 A53 1.52640 0.00001 0.00000 0.00478 0.00478 1.53118 A54 0.75824 0.00000 0.00000 -0.00075 -0.00075 0.75749 D1 3.12103 0.00001 0.00000 0.00224 0.00224 3.12328 D2 -1.02851 0.00001 0.00000 0.00226 0.00226 -1.02625 D3 0.98837 0.00000 0.00000 0.00226 0.00226 0.99063 D4 -1.03200 0.00000 0.00000 0.00224 0.00224 -1.02976 D5 1.10164 0.00000 0.00000 0.00225 0.00225 1.10390 D6 3.11851 -0.00000 0.00000 0.00226 0.00226 3.12078 D7 0.99100 0.00000 0.00000 0.00201 0.00201 0.99302 D8 3.12465 0.00000 0.00000 0.00203 0.00203 3.12668 D9 -1.14167 0.00000 0.00000 0.00203 0.00203 -1.13963 D10 -1.02844 0.00000 0.00000 0.00393 0.00393 -1.02451 D11 0.99665 -0.00001 0.00000 0.00403 0.00403 1.00067 D12 3.12361 0.00000 0.00000 0.00389 0.00389 3.12750 D13 3.11345 0.00000 0.00000 0.00425 0.00425 3.11770 D14 -1.14465 -0.00000 0.00000 0.00435 0.00435 -1.14030 D15 0.98231 0.00000 0.00000 0.00421 0.00421 0.98653 D16 1.10049 0.00000 0.00000 0.00408 0.00408 1.10457 D17 3.12558 -0.00001 0.00000 0.00418 0.00418 3.12975 D18 -1.03065 -0.00000 0.00000 0.00404 0.00404 -1.02661 D19 3.13944 -0.00000 0.00000 0.00158 0.00158 3.14101 D20 -1.04653 -0.00000 0.00000 0.00157 0.00157 -1.04497 D21 1.04136 -0.00000 0.00000 0.00158 0.00158 1.04294 D22 1.00733 -0.00000 0.00000 0.00154 0.00154 1.00887 D23 3.10454 -0.00000 0.00000 0.00152 0.00152 3.10607 D24 -1.09075 -0.00000 0.00000 0.00154 0.00154 -1.08921 D25 -1.01279 0.00000 0.00000 0.00148 0.00148 -1.01131 D26 1.08442 0.00000 0.00000 0.00147 0.00147 1.08589 D27 -3.11087 0.00000 0.00000 0.00149 0.00149 -3.10938 D28 -3.12913 0.00001 0.00000 -0.00771 -0.00771 -3.13684 D29 0.87023 0.00001 0.00000 -0.00673 -0.00673 0.86350 D30 -1.14338 -0.00000 0.00000 -0.00687 -0.00686 -1.15025 D31 1.01869 0.00000 0.00000 -0.00794 -0.00794 1.01075 D32 -1.26513 0.00000 0.00000 -0.00696 -0.00697 -1.27210 D33 3.00444 -0.00001 0.00000 -0.00710 -0.00709 2.99734 D34 -1.01442 0.00001 0.00000 -0.00793 -0.00793 -1.02235 D35 2.98494 0.00001 0.00000 -0.00696 -0.00696 2.97798 D36 0.97132 0.00000 0.00000 -0.00709 -0.00708 0.96424 D37 0.94576 -0.00000 0.00000 0.00038 0.00038 0.94613 D38 -2.91473 -0.00000 0.00000 0.00106 0.00106 -2.91367 D39 -1.11436 0.00001 0.00000 0.00030 0.00030 -1.11406 D40 -3.05777 0.00000 0.00000 -0.00033 -0.00034 -3.05810 D41 -0.63507 0.00000 0.00000 0.00035 0.00035 -0.63472 D42 1.16530 0.00001 0.00000 -0.00041 -0.00041 1.16489 D43 -1.06024 -0.00001 0.00000 0.00009 0.00009 -1.06014 D44 1.36246 -0.00000 0.00000 0.00077 0.00078 1.36324 D45 -3.12035 0.00000 0.00000 0.00001 0.00002 -3.12034 D46 -0.07993 0.00001 0.00000 -0.05567 -0.05567 -0.13559 D47 2.09319 -0.00001 0.00000 -0.05583 -0.05584 2.03736 D48 -2.13865 -0.00002 0.00000 -0.05585 -0.05584 -2.19450 D49 3.09525 0.00001 0.00000 0.00115 0.00115 3.09640 D50 -1.04744 0.00001 0.00000 0.00169 0.00169 -1.04575 D51 1.00984 -0.00000 0.00000 0.00056 0.00057 1.01041 D52 0.66775 0.00001 0.00000 0.00067 0.00067 0.66841 D53 2.80824 0.00002 0.00000 0.00120 0.00120 2.80945 D54 -1.41766 -0.00000 0.00000 0.00008 0.00008 -1.41758 D55 -1.05052 0.00000 0.00000 0.00039 0.00039 -1.05013 D56 1.08997 0.00000 0.00000 0.00093 0.00093 1.09090 D57 -3.13593 -0.00001 0.00000 -0.00020 -0.00019 -3.13612 D58 1.80391 -0.00000 0.00000 -0.00053 -0.00052 1.80339 D59 -0.42609 -0.00000 0.00000 -0.00029 -0.00029 -0.42638 D60 -2.43108 -0.00001 0.00000 -0.00086 -0.00086 -2.43194 D61 -0.73272 -0.00001 0.00000 -0.00019 -0.00019 -0.73291 D62 1.44094 -0.00000 0.00000 0.00035 0.00035 1.44128 D63 -2.77931 0.00002 0.00000 0.00091 0.00090 -2.77841 D64 0.32846 0.00001 0.00000 0.00411 0.00411 0.33256 D65 -1.78974 0.00000 0.00000 0.00370 0.00370 -1.78605 D66 2.43570 -0.00001 0.00000 0.00333 0.00333 2.43904 D67 0.61850 0.00000 0.00000 0.00033 0.00033 0.61883 D68 -2.60361 0.00000 0.00000 0.00117 0.00114 -2.60247 D69 3.09497 0.00003 0.00000 0.06731 0.06731 -3.12090 D70 2.27296 0.00001 0.00000 0.00085 0.00085 2.27381 D71 -1.90235 -0.00000 0.00000 0.00097 0.00096 -1.90139 D72 0.19248 -0.00001 0.00000 0.00082 0.00083 0.19330 D73 0.74160 0.00001 0.00000 0.00580 0.00580 0.74740 D74 -1.43296 -0.00002 0.00000 0.00549 0.00549 -1.42746 D75 2.93559 -0.00001 0.00000 0.00552 0.00552 2.94111 Item Value Threshold Converged? Maximum Force 0.000109 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.033083 0.000060 NO RMS Displacement 0.008356 0.000040 NO Predicted change in Energy=-1.035839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037900 0.129658 0.139112 2 6 0 0.070126 -0.293890 1.608879 3 6 0 1.505097 -0.257506 2.145477 4 1 0 1.549626 -0.564425 3.197121 5 1 0 2.157706 -0.929690 1.574145 6 1 0 1.928325 0.752314 2.074185 7 1 0 -0.566314 0.359954 2.222526 8 1 0 -0.337244 -1.308894 1.723934 9 6 0 -1.466943 0.072516 -0.415939 10 1 0 -1.864329 -0.950738 -0.325287 11 1 0 -2.112169 0.710992 0.204231 12 6 0 -1.538653 0.520385 -1.877586 13 6 0 -2.827791 0.525070 -2.536769 14 6 0 -3.968100 1.282000 -1.903224 15 1 0 -4.873129 1.249302 -2.514223 16 1 0 -4.206161 0.909385 -0.903455 17 1 0 -3.637533 2.326235 -1.802089 18 1 0 -2.778123 0.635044 -3.617295 19 1 0 -0.780677 0.007224 -2.482668 20 1 0 0.347233 1.151762 0.016416 21 1 0 0.612403 -0.517347 -0.469814 22 1 0 -1.238632 1.719249 -1.856363 23 8 0 -0.887133 3.129130 -1.744080 24 6 0 -0.795141 3.530512 -3.051576 25 1 0 -1.367578 4.462271 -3.281138 26 1 0 0.246787 3.740714 -3.404336 27 1 0 -1.190608 2.776732 -3.782896 28 35 0 -3.695112 -1.647339 -2.688062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533388 0.000000 3 C 2.560514 1.532450 0.000000 4 H 3.514742 2.187378 1.096421 0.000000 5 H 2.828820 2.182531 1.097337 1.771223 0.000000 6 H 2.828117 2.182648 1.097242 1.771497 1.769688 7 H 2.161682 1.099604 2.162854 2.506295 3.082834 8 H 2.161180 1.099737 2.162715 2.506949 2.528044 9 C 1.534116 2.568409 3.937359 4.749694 4.254755 10 H 2.172272 2.813283 4.235360 4.920537 4.448039 11 H 2.155176 2.783026 4.217942 4.898247 4.774970 12 C 2.544012 3.925131 5.104367 6.038786 5.261201 13 C 3.885895 5.123965 6.427267 7.295634 6.623528 14 C 4.576625 5.579029 6.979824 7.737448 7.383032 15 H 5.627898 6.619455 8.041458 8.784125 8.419941 16 H 4.366844 5.103560 6.578457 7.219136 7.072447 17 H 4.642259 5.678599 6.978942 7.762386 7.455521 18 H 4.677054 6.023980 7.235479 8.161152 7.332247 19 H 2.727717 4.189904 5.168614 6.165801 5.096041 20 H 1.099126 2.168557 2.803495 3.808928 3.168088 21 H 1.101045 2.159852 2.775638 3.785104 2.595334 22 H 2.819659 4.215860 5.239306 6.207032 5.506394 23 O 3.642038 4.886282 5.685132 6.632919 6.062647 24 C 4.724374 6.090532 6.830047 7.830240 7.071776 25 H 5.677824 6.971393 7.744463 8.703194 8.066886 26 H 5.067227 6.437512 6.954820 7.988169 7.088692 27 H 4.870101 6.331620 7.184638 8.209315 7.324388 28 Br 4.952356 5.871332 7.234425 7.957094 7.275775 6 7 8 9 10 6 H 0.000000 7 H 2.529659 0.000000 8 H 3.082865 1.756735 0.000000 9 C 4.265054 2.802722 2.786318 0.000000 10 H 4.800216 3.145489 2.580614 1.101445 0.000000 11 H 4.452418 2.566400 3.088655 1.099354 1.761579 12 C 5.262150 4.216882 4.214331 1.530405 2.163308 13 C 6.628210 5.271852 5.264963 2.560201 2.827883 14 C 7.132192 5.426244 5.749097 3.151293 3.449761 15 H 8.219505 6.463466 6.714209 4.170099 4.322557 16 H 6.820772 4.829298 5.176143 2.905398 3.046065 17 H 6.962865 5.431038 6.044741 3.422297 4.007960 18 H 7.386294 6.250702 6.185912 3.504898 3.766569 19 H 5.353388 4.723263 4.429932 2.178667 2.597361 20 H 2.625609 2.515641 3.072288 2.154748 3.070550 21 H 3.132989 3.067201 2.518115 2.162064 2.518515 22 H 5.139434 4.351670 4.775005 2.199699 3.140784 23 O 5.306148 4.848219 5.659113 3.382755 4.428681 24 C 6.434989 6.157999 6.814324 4.399504 5.353263 25 H 7.301112 6.910958 7.708351 5.243013 6.187446 26 H 6.463149 6.614547 7.220718 5.032202 5.995587 27 H 6.937680 6.503511 6.909829 4.327302 5.128644 28 Br 7.749862 6.158934 5.554775 3.617343 3.069157 11 12 13 14 15 11 H 0.000000 12 C 2.167767 0.000000 13 C 2.838972 1.447902 0.000000 14 C 2.865640 2.546159 1.508187 0.000000 15 H 3.911863 3.472083 2.169892 1.092460 0.000000 16 H 2.377211 2.866330 2.171478 1.093184 1.776222 17 H 2.993504 2.769853 2.107044 1.099968 1.787070 18 H 3.879862 2.139163 1.087243 2.184636 2.446044 19 H 3.080193 1.097263 2.112289 3.481447 4.276905 20 H 2.505636 2.746351 4.122168 4.724836 5.802226 21 H 3.063731 2.772319 4.146549 5.125750 6.114877 22 H 2.454730 1.236017 2.101058 2.764666 3.723332 23 O 3.338267 2.692184 3.342999 3.595771 4.473817 24 C 4.503836 3.315408 3.664611 4.054897 4.703473 25 H 5.174390 4.187803 4.264723 4.333069 4.816660 26 H 5.269311 3.986136 4.532777 5.105279 5.763069 27 H 4.584075 2.973625 3.050112 3.671764 4.183722 28 Br 4.053738 3.163259 2.344033 3.044916 3.131848 16 17 18 19 20 16 H 0.000000 17 H 1.771537 0.000000 18 H 3.078877 2.625583 0.000000 19 H 3.878369 3.742008 2.381455 0.000000 20 H 4.651699 4.534832 4.820654 2.971123 0.000000 21 H 5.044023 5.284209 4.767631 2.503483 1.758596 22 H 3.220270 2.475096 2.578064 1.879631 2.518791 23 O 4.080425 2.865782 3.647635 3.209852 2.921128 24 C 4.808304 3.330269 3.554714 3.568953 4.046733 25 H 5.131659 3.450063 4.092714 4.563930 4.977339 26 H 5.839483 4.433496 4.340577 3.980465 4.291188 27 H 4.568558 3.180249 2.671040 3.086878 4.409110 28 Br 3.159561 4.071553 2.629375 3.357632 5.611570 21 22 23 24 25 21 H 0.000000 22 H 3.217330 0.000000 23 O 4.143569 1.457369 0.000000 24 C 5.003183 2.214925 1.370809 0.000000 25 H 6.051484 3.093668 2.090607 1.117389 0.000000 26 H 5.184224 2.947712 2.101489 1.119927 1.772568 27 H 5.007826 2.198205 2.091184 1.122233 1.767518 28 Br 4.975157 4.249698 5.620543 5.945764 6.564791 26 27 28 26 H 0.000000 27 H 1.771630 0.000000 28 Br 6.714366 5.200346 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 -2.355289 -0.632083 0.268287 2 6 0 -3.236944 -1.659533 -0.451649 3 6 0 -4.634269 -1.794569 0.162886 4 1 0 -5.240026 -2.534809 -0.373063 5 1 0 -4.575524 -2.108928 1.212589 6 1 0 -5.172657 -0.838917 0.134490 7 1 0 -3.328995 -1.379603 -1.511033 8 1 0 -2.736085 -2.638510 -0.438779 9 6 0 -0.945206 -0.507101 -0.322949 10 1 0 -0.434231 -1.482099 -0.284683 11 1 0 -1.030736 -0.244251 -1.386986 12 6 0 -0.101820 0.540285 0.407681 13 6 0 1.253879 0.773837 -0.043932 14 6 0 1.491317 1.112070 -1.494397 15 1 0 2.545220 1.309823 -1.703326 16 1 0 1.142970 0.322147 -2.165015 17 1 0 0.904102 2.017157 -1.708697 18 1 0 1.861645 1.355511 0.644816 19 1 0 -0.142220 0.388365 1.493625 20 1 0 -2.836980 0.355539 0.242721 21 1 0 -2.278196 -0.907312 1.331586 22 1 0 -0.658485 1.617679 0.168759 23 8 0 -1.366614 2.845781 -0.169237 24 6 0 -0.726938 3.791125 0.589878 25 1 0 -0.415032 4.697987 0.016403 26 1 0 -1.328109 4.187791 1.447482 27 1 0 0.222580 3.422978 1.061354 28 35 0 2.570437 -1.144314 0.242195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7709425 0.4037826 0.2850620 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 784.5192719931 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000432 -0.000076 0.001826 Ang= -0.22 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= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 696. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1493 485. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 875. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 1422 342. Error on total polarization charges = 0.01227 SCF Done: E(RB3LYP) = -2962.69826139 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003049 0.000036334 0.000002960 2 6 -0.000001879 0.000016733 0.000006521 3 6 -0.000002609 0.000017123 0.000007079 4 1 -0.000004397 0.000025176 0.000010792 5 1 -0.000000957 0.000011935 0.000015027 6 1 -0.000002742 0.000016074 0.000000918 7 1 -0.000005708 0.000008203 0.000005319 8 1 0.000002374 0.000009020 0.000004036 9 6 -0.000009345 0.000033927 -0.000001235 10 1 0.000036783 -0.000018348 -0.000009356 11 1 -0.000038857 -0.000026808 -0.000001777 12 6 -0.000337393 0.000045858 0.000029805 13 6 0.000086163 0.000001149 -0.000012118 14 6 -0.000004106 -0.000074116 0.000035435 15 1 -0.000005058 -0.000009383 -0.000005090 16 1 -0.000000222 -0.000035057 -0.000037680 17 1 -0.000032284 0.000012052 -0.000001186 18 1 -0.000017926 -0.000009161 0.000005071 19 1 -0.000005510 -0.000019693 -0.000005203 20 1 0.000003086 0.000003468 -0.000009157 21 1 0.000000885 -0.000006385 0.000012809 22 1 0.000603108 -0.000175503 -0.000020841 23 8 -0.000348764 0.000035978 -0.000010740 24 6 0.000060376 0.000024401 -0.000021726 25 1 -0.000011614 0.000004648 -0.000006544 26 1 0.000004089 -0.000004837 -0.000005848 27 1 0.000027749 -0.000006425 -0.000022520 28 35 0.000007807 0.000083637 0.000035250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603108 RMS 0.000089831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063555 RMS 0.000018160 Search for a saddle point. Step number 76 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04843 0.00015 0.00158 0.00188 0.00234 Eigenvalues --- 0.00243 0.00279 0.00359 0.00610 0.00882 Eigenvalues --- 0.01461 0.01878 0.02175 0.02758 0.02820 Eigenvalues --- 0.03223 0.03615 0.03895 0.03968 0.03994 Eigenvalues --- 0.04016 0.04075 0.04236 0.04585 0.04712 Eigenvalues --- 0.04720 0.05087 0.05831 0.06293 0.06741 Eigenvalues --- 0.06857 0.07059 0.07249 0.07306 0.07476 Eigenvalues --- 0.07595 0.08210 0.08650 0.09919 0.10932 Eigenvalues --- 0.11504 0.11832 0.12486 0.12882 0.13435 Eigenvalues --- 0.13545 0.13672 0.14374 0.15242 0.16120 Eigenvalues --- 0.16604 0.18207 0.19938 0.22471 0.22829 Eigenvalues --- 0.26788 0.27337 0.27510 0.27774 0.28409 Eigenvalues --- 0.29404 0.30938 0.31190 0.32107 0.32235 Eigenvalues --- 0.32411 0.32855 0.33230 0.33301 0.33326 Eigenvalues --- 0.33463 0.33515 0.33656 0.33699 0.34475 Eigenvalues --- 0.35183 0.37839 0.40634 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71051 0.46411 0.40222 -0.11853 -0.10848 A35 D61 D63 R26 D52 1 -0.09120 -0.08262 -0.07552 0.06310 -0.06131 RFO step: Lambda0=5.749901805D-09 Lambda=-2.17741193D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506842 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 -0.00001 0.00000 -0.00001 -0.00001 2.89767 R2 2.89906 0.00000 0.00000 0.00006 0.00006 2.89912 R3 2.07705 0.00000 0.00000 -0.00006 -0.00006 2.07699 R4 2.08067 0.00000 0.00000 0.00003 0.00003 2.08070 R5 2.89591 0.00000 0.00000 0.00000 0.00000 2.89591 R6 2.07795 0.00000 0.00000 0.00001 0.00001 2.07796 R7 2.07820 -0.00000 0.00000 0.00001 0.00001 2.07821 R8 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 R9 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 R10 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08143 0.00000 0.00000 0.00002 0.00002 2.08145 R12 2.07748 0.00001 0.00000 0.00000 0.00000 2.07748 R13 2.89205 -0.00003 0.00000 -0.00010 -0.00010 2.89195 R14 2.73614 -0.00005 0.00000 -0.00042 -0.00042 2.73572 R15 2.07353 0.00000 0.00000 0.00001 0.00001 2.07354 R16 2.33573 -0.00003 0.00000 0.00059 0.00059 2.33632 R17 2.85006 0.00001 0.00000 0.00018 0.00018 2.85024 R18 2.05459 -0.00001 0.00000 -0.00000 -0.00000 2.05459 R19 4.42958 -0.00005 0.00000 -0.00098 -0.00098 4.42860 R20 2.06445 0.00000 0.00000 0.00004 0.00004 2.06449 R21 2.06582 -0.00001 0.00000 -0.00008 -0.00008 2.06574 R22 2.07864 0.00003 0.00000 0.00014 0.00014 2.07878 R23 5.97071 -0.00005 0.00000 -0.00274 -0.00274 5.96797 R24 6.00980 0.00005 0.00000 0.01608 0.01607 6.02587 R25 2.75403 -0.00001 0.00000 -0.00109 -0.00110 2.75293 R26 2.59045 0.00001 0.00000 0.00011 0.00011 2.59056 R27 2.11156 0.00001 0.00000 -0.00001 -0.00001 2.11155 R28 2.11636 0.00001 0.00000 -0.00004 -0.00004 2.11631 R29 2.12071 0.00000 0.00000 -0.00003 -0.00002 2.12069 A1 1.98464 0.00003 0.00000 0.00001 0.00001 1.98465 A2 1.91684 -0.00001 0.00000 0.00020 0.00020 1.91703 A3 1.90305 -0.00001 0.00000 -0.00002 -0.00002 1.90303 A4 1.89721 -0.00001 0.00000 -0.00005 -0.00005 1.89717 A5 1.90518 -0.00001 0.00000 -0.00011 -0.00011 1.90507 A6 1.85226 0.00000 0.00000 -0.00004 -0.00004 1.85222 A7 1.97691 -0.00001 0.00000 -0.00000 -0.00000 1.97690 A8 1.90698 0.00000 0.00000 -0.00004 -0.00004 1.90695 A9 1.90617 0.00001 0.00000 0.00008 0.00008 1.90625 A10 1.90969 0.00000 0.00000 -0.00002 -0.00002 1.90967 A11 1.90937 0.00000 0.00000 -0.00001 -0.00001 1.90936 A12 1.85045 -0.00000 0.00000 -0.00001 -0.00001 1.85043 A13 1.94684 0.00000 0.00000 0.00002 0.00002 1.94685 A14 1.93910 -0.00000 0.00000 0.00001 0.00001 1.93911 A15 1.93937 0.00000 0.00000 -0.00001 -0.00001 1.93935 A16 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87943 A17 1.87998 -0.00000 0.00000 0.00000 0.00000 1.87998 A18 1.87605 -0.00000 0.00000 -0.00001 -0.00001 1.87604 A19 1.91867 0.00001 0.00000 -0.00013 -0.00013 1.91855 A20 1.89756 0.00003 0.00000 0.00022 0.00022 1.89778 A21 1.95875 -0.00006 0.00000 -0.00014 -0.00014 1.95861 A22 1.85601 -0.00001 0.00000 -0.00011 -0.00011 1.85590 A23 1.91089 0.00002 0.00000 0.00008 0.00008 1.91097 A24 1.91911 0.00001 0.00000 0.00008 0.00008 1.91919 A25 2.06858 0.00003 0.00000 0.00048 0.00048 2.06906 A26 1.93632 -0.00002 0.00000 -0.00019 -0.00019 1.93613 A27 1.82976 -0.00000 0.00000 0.00005 0.00005 1.82981 A28 1.94497 0.00001 0.00000 0.00031 0.00031 1.94528 A29 1.79343 -0.00003 0.00000 -0.00115 -0.00116 1.79227 A30 1.87068 0.00001 0.00000 0.00042 0.00042 1.87109 A31 2.07551 -0.00001 0.00000 0.00002 0.00003 2.07553 A32 1.99556 0.00002 0.00000 0.00004 0.00004 1.99560 A33 1.93459 0.00002 0.00000 0.00059 0.00059 1.93518 A34 1.98368 -0.00001 0.00000 -0.00039 -0.00039 1.98329 A35 1.78492 -0.00002 0.00000 -0.00026 -0.00026 1.78465 A36 1.61732 -0.00000 0.00000 0.00009 0.00009 1.61740 A37 1.95670 0.00000 0.00000 -0.00021 -0.00021 1.95649 A38 1.95817 0.00001 0.00000 0.00022 0.00022 1.95839 A39 1.86278 0.00000 0.00000 0.00012 0.00012 1.86290 A40 1.89746 -0.00001 0.00000 -0.00023 -0.00023 1.89724 A41 1.90583 -0.00001 0.00000 -0.00037 -0.00037 1.90546 A42 1.88067 -0.00000 0.00000 0.00049 0.00049 1.88117 A43 1.29120 -0.00001 0.00000 0.00062 0.00062 1.29182 A44 1.88435 0.00004 0.00000 -0.00026 -0.00026 1.88408 A45 3.08164 -0.00006 0.00000 -0.00039 -0.00039 3.08125 A46 1.79873 0.00005 0.00000 0.00077 0.00078 1.79951 A47 1.98858 -0.00001 0.00000 -0.00021 -0.00021 1.98837 A48 2.00185 0.00002 0.00000 0.00013 0.00013 2.00198 A49 1.98367 -0.00005 0.00000 -0.00015 -0.00014 1.98353 A50 1.82905 0.00000 0.00000 0.00003 0.00003 1.82908 A51 1.81902 0.00002 0.00000 0.00018 0.00018 1.81920 A52 1.82209 0.00002 0.00000 0.00006 0.00006 1.82215 A53 1.53118 -0.00004 0.00000 -0.00357 -0.00356 1.52762 A54 0.75749 0.00001 0.00000 0.00051 0.00051 0.75800 D1 3.12328 -0.00000 0.00000 0.00021 0.00021 3.12349 D2 -1.02625 -0.00000 0.00000 0.00016 0.00016 -1.02609 D3 0.99063 -0.00000 0.00000 0.00017 0.00017 0.99080 D4 -1.02976 0.00000 0.00000 0.00031 0.00031 -1.02945 D5 1.10390 0.00000 0.00000 0.00026 0.00026 1.10416 D6 3.12078 0.00000 0.00000 0.00027 0.00027 3.12104 D7 0.99302 -0.00000 0.00000 0.00036 0.00036 0.99338 D8 3.12668 -0.00000 0.00000 0.00031 0.00031 3.12699 D9 -1.13963 -0.00000 0.00000 0.00032 0.00032 -1.13931 D10 -1.02451 -0.00001 0.00000 -0.00181 -0.00181 -1.02632 D11 1.00067 -0.00000 0.00000 -0.00189 -0.00189 0.99879 D12 3.12750 -0.00001 0.00000 -0.00173 -0.00173 3.12577 D13 3.11770 -0.00002 0.00000 -0.00204 -0.00204 3.11566 D14 -1.14030 -0.00000 0.00000 -0.00212 -0.00212 -1.14242 D15 0.98653 -0.00001 0.00000 -0.00196 -0.00196 0.98457 D16 1.10457 -0.00001 0.00000 -0.00191 -0.00191 1.10266 D17 3.12975 -0.00000 0.00000 -0.00199 -0.00199 3.12776 D18 -1.02661 -0.00001 0.00000 -0.00183 -0.00183 -1.02843 D19 3.14101 -0.00001 0.00000 -0.00036 -0.00036 3.14065 D20 -1.04497 -0.00000 0.00000 -0.00035 -0.00035 -1.04532 D21 1.04294 -0.00001 0.00000 -0.00036 -0.00036 1.04258 D22 1.00887 -0.00000 0.00000 -0.00030 -0.00030 1.00857 D23 3.10607 -0.00000 0.00000 -0.00029 -0.00029 3.10578 D24 -1.08921 -0.00000 0.00000 -0.00030 -0.00030 -1.08951 D25 -1.01131 -0.00000 0.00000 -0.00026 -0.00026 -1.01157 D26 1.08589 -0.00000 0.00000 -0.00025 -0.00025 1.08564 D27 -3.10938 -0.00000 0.00000 -0.00027 -0.00027 -3.10965 D28 -3.13684 0.00003 0.00000 0.00560 0.00560 -3.13124 D29 0.86350 0.00001 0.00000 0.00487 0.00487 0.86836 D30 -1.15025 0.00000 0.00000 0.00444 0.00444 -1.14580 D31 1.01075 0.00004 0.00000 0.00580 0.00580 1.01655 D32 -1.27210 0.00002 0.00000 0.00506 0.00506 -1.26703 D33 2.99734 0.00001 0.00000 0.00464 0.00464 3.00199 D34 -1.02235 0.00004 0.00000 0.00585 0.00585 -1.01651 D35 2.97798 0.00001 0.00000 0.00511 0.00511 2.98309 D36 0.96424 0.00001 0.00000 0.00469 0.00469 0.96893 D37 0.94613 -0.00001 0.00000 0.00064 0.00064 0.94677 D38 -2.91367 -0.00001 0.00000 0.00005 0.00005 -2.91362 D39 -1.11406 0.00000 0.00000 0.00050 0.00050 -1.11356 D40 -3.05810 0.00000 0.00000 0.00116 0.00116 -3.05695 D41 -0.63472 -0.00000 0.00000 0.00056 0.00056 -0.63416 D42 1.16489 0.00002 0.00000 0.00101 0.00101 1.16590 D43 -1.06014 0.00000 0.00000 0.00115 0.00115 -1.05899 D44 1.36324 0.00000 0.00000 0.00056 0.00056 1.36380 D45 -3.12034 0.00002 0.00000 0.00101 0.00101 -3.11933 D46 -0.13559 -0.00004 0.00000 0.01460 0.01460 -0.12100 D47 2.03736 -0.00002 0.00000 0.01461 0.01461 2.05197 D48 -2.19450 -0.00002 0.00000 0.01460 0.01460 -2.17990 D49 3.09640 -0.00000 0.00000 -0.00168 -0.00168 3.09472 D50 -1.04575 0.00000 0.00000 -0.00197 -0.00197 -1.04772 D51 1.01041 0.00001 0.00000 -0.00117 -0.00118 1.00923 D52 0.66841 -0.00001 0.00000 -0.00125 -0.00125 0.66716 D53 2.80945 -0.00001 0.00000 -0.00154 -0.00155 2.80790 D54 -1.41758 -0.00000 0.00000 -0.00075 -0.00075 -1.41833 D55 -1.05013 0.00000 0.00000 -0.00111 -0.00111 -1.05124 D56 1.09090 0.00001 0.00000 -0.00141 -0.00141 1.08950 D57 -3.13612 0.00001 0.00000 -0.00061 -0.00061 -3.13673 D58 1.80339 -0.00001 0.00000 0.00062 0.00062 1.80401 D59 -0.42638 0.00000 0.00000 0.00043 0.00043 -0.42595 D60 -2.43194 0.00002 0.00000 0.00085 0.00085 -2.43109 D61 -0.73291 -0.00001 0.00000 0.00055 0.00055 -0.73236 D62 1.44128 0.00000 0.00000 0.00027 0.00027 1.44155 D63 -2.77841 -0.00001 0.00000 -0.00002 -0.00002 -2.77843 D64 0.33256 -0.00001 0.00000 -0.00099 -0.00099 0.33157 D65 -1.78605 -0.00001 0.00000 -0.00060 -0.00060 -1.78665 D66 2.43904 -0.00000 0.00000 -0.00040 -0.00040 2.43863 D67 0.61883 0.00000 0.00000 -0.00068 -0.00068 0.61815 D68 -2.60247 0.00001 0.00000 -0.00162 -0.00162 -2.60410 D69 -3.12090 -0.00004 0.00000 -0.02121 -0.02121 3.14108 D70 2.27381 -0.00001 0.00000 0.00016 0.00016 2.27397 D71 -1.90139 0.00001 0.00000 0.00013 0.00013 -1.90126 D72 0.19330 0.00001 0.00000 0.00019 0.00019 0.19349 D73 0.74740 -0.00003 0.00000 -0.00311 -0.00312 0.74428 D74 -1.42746 -0.00000 0.00000 -0.00289 -0.00289 -1.43035 D75 2.94111 -0.00002 0.00000 -0.00301 -0.00301 2.93811 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.017404 0.000060 NO RMS Displacement 0.005069 0.000040 NO Predicted change in Energy=-1.086149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039013 0.130046 0.137390 2 6 0 0.070483 -0.293239 1.607117 3 6 0 1.505223 -0.251215 2.143924 4 1 0 1.550790 -0.557726 3.195645 5 1 0 2.160510 -0.920997 1.572838 6 1 0 1.924560 0.760216 2.072464 7 1 0 -0.568611 0.358056 2.220725 8 1 0 -0.332891 -1.309851 1.722092 9 6 0 -1.467804 0.067579 -0.417819 10 1 0 -1.860551 -0.957634 -0.328950 11 1 0 -2.116071 0.701967 0.203379 12 6 0 -1.541224 0.517649 -1.878651 13 6 0 -2.830835 0.524820 -2.536401 14 6 0 -3.969497 1.282813 -1.900940 15 1 0 -4.874605 1.253275 -2.512027 16 1 0 -4.208542 0.908467 -0.902101 17 1 0 -3.636979 2.326327 -1.797955 18 1 0 -2.782190 0.636348 -3.616813 19 1 0 -0.784094 0.005064 -2.485293 20 1 0 0.342313 1.153533 0.014602 21 1 0 0.613673 -0.514565 -0.471553 22 1 0 -1.241237 1.716815 -1.856002 23 8 0 -0.888680 3.125656 -1.741526 24 6 0 -0.789000 3.528265 -3.048143 25 1 0 -1.358919 4.461088 -3.279624 26 1 0 0.255055 3.737396 -3.395126 27 1 0 -1.181621 2.775726 -3.782249 28 35 0 -3.702209 -1.645259 -2.689777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533381 0.000000 3 C 2.560509 1.532451 0.000000 4 H 3.514745 2.187392 1.096423 0.000000 5 H 2.828977 2.182538 1.097338 1.771223 0.000000 6 H 2.827940 2.182640 1.097243 1.771499 1.769683 7 H 2.161654 1.099609 2.162845 2.506189 3.082830 8 H 2.161238 1.099741 2.162710 2.507051 2.527951 9 C 1.534146 2.568440 3.937391 4.749741 4.254958 10 H 2.172216 2.814013 4.235867 4.921376 4.448267 11 H 2.155369 2.782433 4.217587 4.897586 4.774785 12 C 2.543873 3.925011 5.104224 6.038664 5.261684 13 C 3.885778 5.124022 6.427213 7.295676 6.624935 14 C 4.575190 5.577799 6.977588 7.735395 7.382473 15 H 5.627077 6.619135 8.040123 8.783105 8.420596 16 H 4.367088 5.103952 6.578012 7.218805 7.073690 17 H 4.638380 5.674673 6.973118 7.756723 7.451057 18 H 4.677114 6.024227 7.235728 8.161502 7.334036 19 H 2.729327 4.191313 5.170715 6.167777 5.098697 20 H 1.099096 2.168674 2.803514 3.808918 3.168220 21 H 1.101060 2.159840 2.775777 3.785287 2.595656 22 H 2.817231 4.213564 5.235990 6.203877 5.503352 23 O 3.636748 4.880804 5.677214 6.625253 6.054583 24 C 4.717838 6.083918 6.819494 7.820156 7.060384 25 H 5.672394 6.966136 7.734596 8.693906 8.056029 26 H 5.057481 6.426703 6.939237 7.972782 7.071920 27 H 4.865053 6.327051 7.176422 8.201767 7.315228 28 Br 4.956166 5.875752 7.240537 7.963349 7.284636 6 7 8 9 10 6 H 0.000000 7 H 2.529746 0.000000 8 H 3.082859 1.756733 0.000000 9 C 4.264902 2.802649 2.786496 0.000000 10 H 4.800507 3.146584 2.581584 1.101458 0.000000 11 H 4.452366 2.565656 3.087657 1.099357 1.761517 12 C 5.261350 4.216198 4.214875 1.530353 2.163331 13 C 6.626524 5.270267 5.266925 2.560334 2.830541 14 C 7.127479 5.423036 5.750928 3.151969 3.455200 15 H 8.215187 6.460800 6.717480 4.171076 4.328795 16 H 6.817988 4.827431 5.179575 2.907450 3.053506 17 H 6.954391 5.425750 6.043965 3.422285 4.012241 18 H 7.384897 6.249338 6.187945 3.504949 3.768320 19 H 5.355390 4.724155 4.431102 2.178489 2.595257 20 H 2.625452 2.515859 3.072407 2.154718 3.070451 21 H 3.132972 3.067185 2.518043 2.162019 2.517624 22 H 5.135192 4.349524 4.773736 2.199928 3.141356 23 O 5.296805 4.843706 5.655022 3.382221 4.428675 24 C 6.422315 6.153030 6.809592 4.399514 5.354020 25 H 7.288521 6.907481 7.705429 5.244492 6.190368 26 H 6.445571 6.605766 7.211539 5.029926 5.993374 27 H 6.927360 6.500508 6.907246 4.328435 5.130711 28 Br 7.754081 6.160011 5.561420 3.617758 3.072139 11 12 13 14 15 11 H 0.000000 12 C 2.167780 0.000000 13 C 2.837017 1.447682 0.000000 14 C 2.863692 2.546073 1.508282 0.000000 15 H 3.909844 3.471850 2.169847 1.092483 0.000000 16 H 2.375535 2.867225 2.171681 1.093141 1.776061 17 H 2.992833 2.769480 2.107273 1.100044 1.786913 18 H 3.878387 2.138993 1.087242 2.184453 2.445272 19 H 3.080388 1.097271 2.112323 3.481509 4.276801 20 H 2.506631 2.745263 4.119680 4.719929 5.797417 21 H 3.063818 2.772899 4.148319 5.126321 6.116370 22 H 2.456889 1.236327 2.100147 2.762930 3.721102 23 O 3.341169 2.691899 3.341876 3.593455 4.470691 24 C 4.507935 3.316228 3.667649 4.058780 4.706927 25 H 5.180307 4.188875 4.267683 4.337894 4.820717 26 H 5.271177 3.986613 4.536603 5.109248 5.767507 27 H 4.588998 2.975217 3.055916 3.679724 4.191593 28 Br 4.049155 3.163219 2.343515 3.044226 3.131710 16 17 18 19 20 16 H 0.000000 17 H 1.771883 0.000000 18 H 3.078667 2.625821 0.000000 19 H 3.879366 3.741610 2.381438 0.000000 20 H 4.648730 4.527204 4.818420 2.972751 0.000000 21 H 5.046202 5.281860 4.769606 2.505776 1.758560 22 H 3.219978 2.472742 2.577285 1.880181 2.514772 23 O 4.079466 2.862735 3.646743 3.209708 2.913520 24 C 4.812703 3.334457 3.558002 3.567881 4.037280 25 H 5.137518 3.455735 4.094879 4.562624 4.968504 26 H 5.843091 4.437341 4.346320 3.979690 4.279042 27 H 4.576479 3.188755 2.676963 3.084914 4.401132 28 Br 3.158113 4.071007 2.628985 3.358687 5.612938 21 22 23 24 25 21 H 0.000000 22 H 3.215034 0.000000 23 O 4.137766 1.456789 0.000000 24 C 4.995076 2.215191 1.370868 0.000000 25 H 6.044295 3.093797 2.090514 1.117384 0.000000 26 H 5.172528 2.947972 2.101606 1.119904 1.772564 27 H 5.000980 2.198926 2.091128 1.122220 1.767628 28 Br 4.982552 4.249130 5.619320 5.948157 6.567070 26 27 28 26 H 0.000000 27 H 1.771641 0.000000 28 Br 6.717919 5.204995 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 -2.354639 -0.635068 0.268666 2 6 0 -3.235181 -1.664204 -0.450211 3 6 0 -4.634238 -1.796124 0.161051 4 1 0 -5.239290 -2.537395 -0.374273 5 1 0 -4.578548 -2.107399 1.211840 6 1 0 -5.171650 -0.840056 0.128395 7 1 0 -3.324221 -1.387642 -1.510742 8 1 0 -2.735172 -2.643551 -0.432861 9 6 0 -0.942958 -0.512903 -0.319413 10 1 0 -0.432175 -1.487756 -0.275006 11 1 0 -1.025408 -0.255285 -1.384974 12 6 0 -0.101700 0.537956 0.408571 13 6 0 1.252739 0.774944 -0.044325 14 6 0 1.488038 1.112610 -1.495371 15 1 0 2.541029 1.314791 -1.704781 16 1 0 1.143271 0.320412 -2.165084 17 1 0 0.897110 2.015188 -1.710435 18 1 0 1.859281 1.359441 0.643107 19 1 0 -0.141244 0.387988 1.494825 20 1 0 -2.835457 0.352831 0.238947 21 1 0 -2.280294 -0.907076 1.333005 22 1 0 -0.660898 1.613879 0.167334 23 8 0 -1.372647 2.838694 -0.172482 24 6 0 -0.741630 3.786761 0.590580 25 1 0 -0.431721 4.695617 0.019193 26 1 0 -1.348974 4.179675 1.445528 27 1 0 0.207440 3.423036 1.066341 28 35 0 2.575872 -1.138002 0.242063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729299 0.4030690 0.2849826 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 784.5220831610 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000201 0.000039 -0.001034 Ang= 0.12 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1748 506. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2154 2153. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826078 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000317 0.000018310 0.000001762 2 6 -0.000000872 0.000018794 0.000007067 3 6 -0.000002128 0.000014916 0.000007221 4 1 -0.000004189 0.000023883 0.000010258 5 1 -0.000000540 0.000012222 0.000014114 6 1 -0.000003462 0.000015818 0.000001491 7 1 -0.000003572 0.000008203 0.000005045 8 1 0.000000601 0.000009211 0.000003363 9 6 -0.000002807 0.000025790 0.000000069 10 1 0.000015261 -0.000003737 -0.000011284 11 1 -0.000014453 -0.000010470 0.000003298 12 6 -0.000274991 0.000047017 0.000057143 13 6 -0.000058067 0.000005085 -0.000026392 14 6 -0.000034537 -0.000008284 -0.000032015 15 1 -0.000005547 -0.000032837 -0.000002167 16 1 0.000022918 -0.000020185 -0.000003452 17 1 -0.000023789 -0.000058132 0.000020915 18 1 0.000013428 -0.000002251 -0.000003099 19 1 -0.000006392 0.000001962 -0.000013774 20 1 -0.000010102 0.000009908 -0.000001182 21 1 0.000002911 -0.000001345 0.000013222 22 1 0.000668472 -0.000177933 -0.000016825 23 8 -0.000298662 0.000060545 0.000022567 24 6 -0.000015579 -0.000005668 -0.000036539 25 1 -0.000000288 -0.000004640 -0.000023508 26 1 0.000002366 -0.000005048 0.000000413 27 1 0.000032781 0.000017840 -0.000025858 28 35 0.000001555 0.000041024 0.000028149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668472 RMS 0.000089812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064205 RMS 0.000010969 Search for a saddle point. Step number 77 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04841 0.00012 0.00155 0.00189 0.00226 Eigenvalues --- 0.00244 0.00276 0.00356 0.00561 0.00852 Eigenvalues --- 0.01458 0.01859 0.02168 0.02758 0.02803 Eigenvalues --- 0.03222 0.03611 0.03890 0.03967 0.03994 Eigenvalues --- 0.04015 0.04074 0.04231 0.04582 0.04712 Eigenvalues --- 0.04720 0.05087 0.05830 0.06270 0.06725 Eigenvalues --- 0.06857 0.07059 0.07253 0.07307 0.07477 Eigenvalues --- 0.07595 0.08210 0.08650 0.09919 0.10925 Eigenvalues --- 0.11503 0.11833 0.12486 0.12880 0.13433 Eigenvalues --- 0.13545 0.13666 0.14396 0.15238 0.16120 Eigenvalues --- 0.16605 0.18210 0.19940 0.22469 0.22828 Eigenvalues --- 0.26787 0.27338 0.27511 0.27774 0.28409 Eigenvalues --- 0.29403 0.30937 0.31193 0.32107 0.32235 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33653 0.33699 0.34475 Eigenvalues --- 0.35183 0.37813 0.40619 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71018 0.46387 0.40266 -0.11869 -0.10859 A35 D61 D63 R26 D52 1 -0.09115 -0.08285 -0.07584 0.06300 -0.06086 RFO step: Lambda0=5.222434759D-09 Lambda=-1.31088668D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536467 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89767 -0.00000 0.00000 0.00001 0.00001 2.89768 R2 2.89912 -0.00001 0.00000 -0.00005 -0.00005 2.89906 R3 2.07699 0.00000 0.00000 -0.00001 -0.00001 2.07698 R4 2.08070 0.00000 0.00000 -0.00000 -0.00000 2.08070 R5 2.89591 -0.00000 0.00000 -0.00002 -0.00002 2.89589 R6 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 0.00000 0.00000 0.00002 0.00002 2.07822 R8 2.07194 0.00000 0.00000 0.00001 0.00001 2.07194 R9 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 R10 2.07349 -0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08145 -0.00000 0.00000 0.00002 0.00002 2.08148 R12 2.07748 0.00000 0.00000 0.00001 0.00001 2.07750 R13 2.89195 -0.00002 0.00000 -0.00009 -0.00009 2.89185 R14 2.73572 0.00006 0.00000 0.00030 0.00030 2.73602 R15 2.07354 -0.00000 0.00000 -0.00001 -0.00001 2.07353 R16 2.33632 -0.00001 0.00000 0.00086 0.00086 2.33718 R17 2.85024 -0.00001 0.00000 -0.00000 0.00000 2.85024 R18 2.05459 0.00000 0.00000 0.00007 0.00007 2.05466 R19 4.42860 -0.00002 0.00000 -0.00044 -0.00044 4.42816 R20 2.06449 0.00000 0.00000 -0.00002 -0.00002 2.06447 R21 2.06574 0.00001 0.00000 0.00005 0.00005 2.06579 R22 2.07878 -0.00003 0.00000 -0.00033 -0.00033 2.07845 R23 5.96797 -0.00004 0.00000 -0.00165 -0.00165 5.96632 R24 6.02587 0.00005 0.00000 0.04912 0.04912 6.07499 R25 2.75293 0.00000 0.00000 -0.00140 -0.00140 2.75153 R26 2.59056 0.00003 0.00000 0.00029 0.00030 2.59086 R27 2.11155 0.00000 0.00000 -0.00000 -0.00000 2.11155 R28 2.11631 0.00000 0.00000 -0.00005 -0.00005 2.11626 R29 2.12069 -0.00001 0.00000 -0.00027 -0.00027 2.12042 A1 1.98465 -0.00000 0.00000 -0.00025 -0.00025 1.98440 A2 1.91703 0.00000 0.00000 0.00016 0.00016 1.91719 A3 1.90303 -0.00000 0.00000 0.00001 0.00001 1.90304 A4 1.89717 -0.00000 0.00000 -0.00019 -0.00019 1.89698 A5 1.90507 0.00000 0.00000 0.00011 0.00011 1.90518 A6 1.85222 0.00000 0.00000 0.00018 0.00018 1.85240 A7 1.97690 0.00000 0.00000 0.00016 0.00016 1.97706 A8 1.90695 -0.00000 0.00000 -0.00003 -0.00003 1.90691 A9 1.90625 -0.00000 0.00000 -0.00007 -0.00007 1.90617 A10 1.90967 -0.00000 0.00000 0.00003 0.00003 1.90970 A11 1.90936 -0.00000 0.00000 -0.00006 -0.00006 1.90930 A12 1.85043 0.00000 0.00000 -0.00003 -0.00003 1.85040 A13 1.94685 -0.00000 0.00000 -0.00004 -0.00004 1.94682 A14 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A15 1.93935 0.00000 0.00000 0.00002 0.00002 1.93938 A16 1.87943 0.00000 0.00000 -0.00001 -0.00001 1.87943 A17 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A18 1.87604 0.00000 0.00000 0.00002 0.00002 1.87606 A19 1.91855 0.00001 0.00000 0.00002 0.00002 1.91856 A20 1.89778 -0.00000 0.00000 -0.00024 -0.00024 1.89755 A21 1.95861 0.00000 0.00000 0.00035 0.00035 1.95896 A22 1.85590 0.00000 0.00000 -0.00010 -0.00010 1.85580 A23 1.91097 -0.00001 0.00000 -0.00010 -0.00010 1.91087 A24 1.91919 0.00000 0.00000 0.00004 0.00004 1.91923 A25 2.06906 -0.00002 0.00000 -0.00045 -0.00046 2.06860 A26 1.93613 0.00002 0.00000 0.00039 0.00040 1.93653 A27 1.82981 0.00000 0.00000 0.00057 0.00056 1.83037 A28 1.94528 0.00001 0.00000 -0.00025 -0.00025 1.94503 A29 1.79227 0.00001 0.00000 0.00105 0.00106 1.79334 A30 1.87109 -0.00001 0.00000 -0.00135 -0.00135 1.86975 A31 2.07553 -0.00000 0.00000 0.00040 0.00040 2.07593 A32 1.99560 -0.00000 0.00000 -0.00044 -0.00044 1.99516 A33 1.93518 0.00001 0.00000 -0.00003 -0.00004 1.93514 A34 1.98329 0.00000 0.00000 0.00033 0.00033 1.98361 A35 1.78465 -0.00002 0.00000 -0.00052 -0.00052 1.78413 A36 1.61740 0.00001 0.00000 0.00016 0.00016 1.61756 A37 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A38 1.95839 0.00001 0.00000 -0.00035 -0.00035 1.95804 A39 1.86290 -0.00001 0.00000 0.00027 0.00028 1.86318 A40 1.89724 -0.00000 0.00000 0.00009 0.00009 1.89733 A41 1.90546 0.00002 0.00000 0.00029 0.00028 1.90574 A42 1.88117 -0.00001 0.00000 -0.00030 -0.00030 1.88087 A43 1.29182 -0.00001 0.00000 0.00002 0.00002 1.29184 A44 1.88408 0.00003 0.00000 -0.00396 -0.00396 1.88012 A45 3.08125 -0.00001 0.00000 0.00063 0.00062 3.08187 A46 1.79951 0.00000 0.00000 0.00098 0.00099 1.80050 A47 1.98837 0.00001 0.00000 0.00028 0.00027 1.98864 A48 2.00198 -0.00001 0.00000 -0.00037 -0.00037 2.00161 A49 1.98353 -0.00000 0.00000 0.00049 0.00049 1.98402 A50 1.82908 -0.00000 0.00000 -0.00021 -0.00021 1.82887 A51 1.81920 -0.00001 0.00000 -0.00003 -0.00003 1.81917 A52 1.82215 0.00001 0.00000 -0.00020 -0.00021 1.82194 A53 1.52762 0.00001 0.00000 -0.00478 -0.00478 1.52284 A54 0.75800 0.00001 0.00000 0.00016 0.00016 0.75815 D1 3.12349 -0.00000 0.00000 -0.00086 -0.00086 3.12263 D2 -1.02609 0.00000 0.00000 -0.00074 -0.00074 -1.02683 D3 0.99080 0.00000 0.00000 -0.00084 -0.00084 0.98996 D4 -1.02945 -0.00000 0.00000 -0.00116 -0.00116 -1.03061 D5 1.10416 -0.00000 0.00000 -0.00104 -0.00104 1.10312 D6 3.12104 -0.00000 0.00000 -0.00114 -0.00114 3.11990 D7 0.99338 -0.00000 0.00000 -0.00085 -0.00085 0.99254 D8 3.12699 -0.00000 0.00000 -0.00072 -0.00072 3.12626 D9 -1.13931 -0.00000 0.00000 -0.00082 -0.00082 -1.14013 D10 -1.02632 -0.00001 0.00000 -0.00136 -0.00136 -1.02768 D11 0.99879 -0.00000 0.00000 -0.00161 -0.00161 0.99718 D12 3.12577 -0.00000 0.00000 -0.00149 -0.00149 3.12429 D13 3.11566 -0.00000 0.00000 -0.00126 -0.00126 3.11440 D14 -1.14242 -0.00000 0.00000 -0.00150 -0.00150 -1.14392 D15 0.98457 -0.00000 0.00000 -0.00138 -0.00138 0.98319 D16 1.10266 -0.00001 0.00000 -0.00143 -0.00143 1.10123 D17 3.12776 -0.00000 0.00000 -0.00168 -0.00168 3.12609 D18 -1.02843 -0.00000 0.00000 -0.00156 -0.00156 -1.02999 D19 3.14065 -0.00000 0.00000 -0.00093 -0.00093 3.13972 D20 -1.04532 -0.00000 0.00000 -0.00097 -0.00097 -1.04628 D21 1.04258 -0.00000 0.00000 -0.00093 -0.00093 1.04165 D22 1.00857 -0.00000 0.00000 -0.00102 -0.00102 1.00755 D23 3.10578 -0.00000 0.00000 -0.00106 -0.00106 3.10473 D24 -1.08951 -0.00000 0.00000 -0.00101 -0.00101 -1.09052 D25 -1.01157 -0.00000 0.00000 -0.00096 -0.00096 -1.01254 D26 1.08564 -0.00000 0.00000 -0.00100 -0.00100 1.08464 D27 -3.10965 -0.00000 0.00000 -0.00096 -0.00096 -3.11061 D28 -3.13124 0.00001 0.00000 0.00048 0.00048 -3.13076 D29 0.86836 0.00001 0.00000 0.00089 0.00089 0.86925 D30 -1.14580 0.00001 0.00000 0.00197 0.00197 -1.14383 D31 1.01655 0.00001 0.00000 0.00029 0.00029 1.01684 D32 -1.26703 0.00001 0.00000 0.00070 0.00070 -1.26634 D33 3.00199 0.00001 0.00000 0.00178 0.00178 3.00377 D34 -1.01651 0.00001 0.00000 0.00044 0.00044 -1.01607 D35 2.98309 0.00001 0.00000 0.00085 0.00085 2.98394 D36 0.96893 0.00001 0.00000 0.00193 0.00193 0.97086 D37 0.94677 -0.00001 0.00000 -0.00272 -0.00272 0.94405 D38 -2.91362 -0.00001 0.00000 -0.00223 -0.00223 -2.91585 D39 -1.11356 0.00000 0.00000 -0.00228 -0.00228 -1.11584 D40 -3.05695 -0.00000 0.00000 -0.00284 -0.00284 -3.05979 D41 -0.63416 0.00000 0.00000 -0.00235 -0.00235 -0.63650 D42 1.16590 0.00001 0.00000 -0.00239 -0.00240 1.16350 D43 -1.05899 -0.00001 0.00000 -0.00394 -0.00394 -1.06293 D44 1.36380 -0.00000 0.00000 -0.00345 -0.00344 1.36036 D45 -3.11933 0.00001 0.00000 -0.00349 -0.00349 -3.12282 D46 -0.12100 0.00000 0.00000 0.02721 0.02721 -0.09379 D47 2.05197 -0.00002 0.00000 0.02745 0.02745 2.07942 D48 -2.17990 -0.00002 0.00000 0.02710 0.02710 -2.15279 D49 3.09472 0.00001 0.00000 0.00085 0.00086 3.09558 D50 -1.04772 0.00001 0.00000 0.00071 0.00072 -1.04701 D51 1.00923 -0.00001 0.00000 0.00033 0.00033 1.00957 D52 0.66716 0.00001 0.00000 0.00066 0.00066 0.66783 D53 2.80790 0.00001 0.00000 0.00052 0.00052 2.80843 D54 -1.41833 -0.00001 0.00000 0.00014 0.00014 -1.41819 D55 -1.05124 0.00001 0.00000 0.00064 0.00064 -1.05061 D56 1.08950 0.00001 0.00000 0.00050 0.00050 1.09000 D57 -3.13673 -0.00001 0.00000 0.00011 0.00012 -3.13662 D58 1.80401 -0.00001 0.00000 -0.00012 -0.00012 1.80389 D59 -0.42595 -0.00000 0.00000 -0.00024 -0.00024 -0.42620 D60 -2.43109 -0.00000 0.00000 -0.00055 -0.00054 -2.43164 D61 -0.73236 -0.00001 0.00000 -0.00049 -0.00049 -0.73285 D62 1.44155 -0.00001 0.00000 -0.00066 -0.00067 1.44089 D63 -2.77843 0.00001 0.00000 -0.00044 -0.00044 -2.77888 D64 0.33157 -0.00000 0.00000 -0.00462 -0.00462 0.32695 D65 -1.78665 -0.00001 0.00000 -0.00495 -0.00495 -1.79159 D66 2.43863 -0.00001 0.00000 -0.00504 -0.00504 2.43359 D67 0.61815 0.00000 0.00000 0.00044 0.00044 0.61859 D68 -2.60410 0.00001 0.00000 -0.00240 -0.00242 -2.60652 D69 3.14108 0.00002 0.00000 -0.03486 -0.03486 3.10621 D70 2.27397 0.00000 0.00000 -0.00419 -0.00419 2.26978 D71 -1.90126 0.00000 0.00000 -0.00455 -0.00455 -1.90581 D72 0.19349 0.00000 0.00000 -0.00473 -0.00473 0.18877 D73 0.74428 -0.00001 0.00000 -0.00229 -0.00229 0.74199 D74 -1.43035 -0.00001 0.00000 -0.00291 -0.00291 -1.43327 D75 2.93811 -0.00001 0.00000 -0.00259 -0.00260 2.93551 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.030403 0.000060 NO RMS Displacement 0.005397 0.000040 NO Predicted change in Energy=-6.525844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039906 0.131525 0.135997 2 6 0 0.070078 -0.291679 1.605717 3 6 0 1.504872 -0.249451 2.142329 4 1 0 1.550452 -0.555036 3.194323 5 1 0 2.159960 -0.919898 1.571796 6 1 0 1.924416 0.761826 2.069936 7 1 0 -0.569067 0.359465 2.219433 8 1 0 -0.333081 -1.308377 1.720766 9 6 0 -1.468757 0.067514 -0.418805 10 1 0 -1.859889 -0.958429 -0.331093 11 1 0 -2.117658 0.699977 0.203705 12 6 0 -1.543920 0.519357 -1.878947 13 6 0 -2.834495 0.525531 -2.535163 14 6 0 -3.974730 1.278034 -1.896005 15 1 0 -4.880541 1.247368 -2.505971 16 1 0 -4.211069 0.899676 -0.898006 17 1 0 -3.645530 2.322096 -1.789828 18 1 0 -2.786967 0.640661 -3.615282 19 1 0 -0.787048 0.008420 -2.487290 20 1 0 0.340066 1.155497 0.013095 21 1 0 0.613384 -0.512422 -0.473000 22 1 0 -1.243676 1.718922 -1.855891 23 8 0 -0.888698 3.126432 -1.741941 24 6 0 -0.780195 3.527770 -3.048410 25 1 0 -1.349885 4.459352 -3.285378 26 1 0 0.266079 3.738512 -3.387555 27 1 0 -1.165533 2.773947 -3.784836 28 35 0 -3.700627 -1.645970 -2.694470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533387 0.000000 3 C 2.560635 1.532439 0.000000 4 H 3.514820 2.187357 1.096425 0.000000 5 H 2.829561 2.182525 1.097336 1.771219 0.000000 6 H 2.827713 2.182645 1.097242 1.771501 1.769694 7 H 2.161636 1.099609 2.162856 2.505809 3.082821 8 H 2.161195 1.099749 2.162662 2.507306 2.527520 9 C 1.534118 2.568214 3.937302 4.749513 4.255004 10 H 2.172214 2.814350 4.235810 4.921555 4.447658 11 H 2.155173 2.781224 4.216918 4.896312 4.774272 12 C 2.544105 3.925004 5.104592 6.038834 5.262870 13 C 3.885880 5.123599 6.427257 7.295367 6.625779 14 C 4.574534 5.575530 6.976202 7.732995 7.381800 15 H 5.626442 6.616893 8.038698 8.780642 8.419850 16 H 4.365526 5.100605 6.575417 7.215154 7.071122 17 H 4.637664 5.671621 6.971467 7.753571 7.450822 18 H 4.677356 6.024185 7.236178 8.161716 7.335749 19 H 2.730387 4.192545 5.172308 6.169450 5.101256 20 H 1.099091 2.168791 2.804334 3.809352 3.169988 21 H 1.101060 2.159855 2.775581 3.785388 2.595982 22 H 2.817181 4.213217 5.235912 6.203442 5.504284 23 O 3.635459 4.879502 5.675678 6.623394 6.053755 24 C 4.714123 6.080465 6.814155 7.814917 7.054967 25 H 5.670268 6.965013 7.731913 8.691522 8.052793 26 H 5.051673 6.419784 6.929508 7.962743 7.062770 27 H 4.860284 6.323200 7.169609 8.195569 7.307318 28 Br 4.957007 5.877409 7.241693 7.965039 7.285238 6 7 8 9 10 6 H 0.000000 7 H 2.530157 0.000000 8 H 3.082847 1.756717 0.000000 9 C 4.264918 2.802673 2.785785 0.000000 10 H 4.800540 3.147737 2.581421 1.101470 0.000000 11 H 4.452527 2.564613 3.085397 1.099364 1.761466 12 C 5.261352 4.215759 4.214817 1.530303 2.163225 13 C 6.626463 5.269338 5.266234 2.560076 2.830179 14 C 7.127067 5.420253 5.747362 3.150775 3.453009 15 H 8.214750 6.458067 6.713906 4.169963 4.326658 16 H 6.817026 4.824358 5.174191 2.905581 3.049916 17 H 6.953885 5.421321 6.039613 3.420700 4.009771 18 H 7.384681 6.248364 6.188192 3.504803 3.768615 19 H 5.356115 4.724827 4.432581 2.178727 2.595182 20 H 2.625974 2.515574 3.072448 2.154550 3.070334 21 H 3.131938 3.067176 2.518323 2.162076 2.517169 22 H 5.134682 4.348734 4.773489 2.200688 3.142123 23 O 5.294844 4.842597 5.653899 3.382918 4.429423 24 C 6.415827 6.150845 6.806855 4.400263 5.354954 25 H 7.285063 6.908089 7.704678 5.245914 6.191951 26 H 6.433891 6.599526 7.205902 5.029847 5.993576 27 H 6.919160 6.498980 6.904346 4.329768 5.132358 28 Br 7.754880 6.162377 5.563151 3.618829 3.073529 11 12 13 14 15 11 H 0.000000 12 C 2.167773 0.000000 13 C 2.836492 1.447841 0.000000 14 C 2.862106 2.546512 1.508284 0.000000 15 H 3.908389 3.472204 2.169840 1.092471 0.000000 16 H 2.374030 2.867154 2.171456 1.093167 1.776130 17 H 2.989957 2.770302 2.107355 1.099869 1.786940 18 H 3.877649 2.138864 1.087278 2.184706 2.445755 19 H 3.080621 1.097266 2.112282 3.481789 4.276917 20 H 2.506838 2.744795 4.119261 4.719867 5.797316 21 H 3.063728 2.774025 4.149426 5.126546 6.116621 22 H 2.458461 1.236783 2.101499 2.766703 3.724480 23 O 3.344183 2.691639 3.343653 3.600542 4.477659 24 C 4.512369 3.316846 3.673828 4.073623 4.723061 25 H 5.186143 4.187989 4.271047 4.352120 4.836305 26 H 5.273713 3.989354 4.545700 5.124757 5.785386 27 H 4.595253 2.976367 3.066349 3.700949 4.215118 28 Br 4.050763 3.163086 2.343284 3.043433 3.130357 16 17 18 19 20 16 H 0.000000 17 H 1.771570 0.000000 18 H 3.078757 2.626144 0.000000 19 H 3.878669 3.743055 2.381548 0.000000 20 H 4.648481 4.527301 4.817521 2.972894 0.000000 21 H 5.044799 5.282696 4.771365 2.507958 1.758677 22 H 3.223992 2.477314 2.576791 1.879625 2.513722 23 O 4.087641 2.872171 3.645804 3.207472 2.911116 24 C 4.827215 3.353777 3.561443 3.563808 4.031808 25 H 5.153369 3.474841 4.093463 4.556811 4.965009 26 H 5.856765 4.456417 4.355414 3.979088 4.271049 27 H 4.595864 3.214749 2.684902 3.078151 4.394370 28 Br 3.157238 4.070253 2.628946 3.356914 5.613050 21 22 23 24 25 21 H 0.000000 22 H 3.215580 0.000000 23 O 4.136148 1.456048 0.000000 24 C 4.989785 2.215592 1.371024 0.000000 25 H 6.040069 3.092680 2.090830 1.117383 0.000000 26 H 5.165819 2.950271 2.101476 1.119876 1.772397 27 H 4.993298 2.200003 2.091484 1.122078 1.767494 28 Br 4.983027 4.249980 5.620505 5.951621 6.568875 26 27 28 26 H 0.000000 27 H 1.771365 0.000000 28 Br 6.723673 5.210688 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 -2.353188 -0.637383 0.268295 2 6 0 -3.232718 -1.668074 -0.449604 3 6 0 -4.631336 -1.801707 0.162262 4 1 0 -5.235825 -2.543424 -0.373086 5 1 0 -4.574822 -2.113356 1.212894 6 1 0 -5.169798 -0.846211 0.130228 7 1 0 -3.322536 -1.392228 -1.510256 8 1 0 -2.731339 -2.646723 -0.431931 9 6 0 -0.941687 -0.514769 -0.320047 10 1 0 -0.429617 -1.488854 -0.273353 11 1 0 -1.024723 -0.260010 -1.386257 12 6 0 -0.101479 0.538877 0.405011 13 6 0 1.252459 0.776211 -0.049704 14 6 0 1.487092 1.107082 -1.502423 15 1 0 2.539819 1.309306 -1.713049 16 1 0 1.142982 0.311019 -2.167919 17 1 0 0.894970 2.007547 -1.722115 18 1 0 1.857962 1.364951 0.635076 19 1 0 -0.139626 0.391466 1.491661 20 1 0 -2.834642 0.350162 0.237356 21 1 0 -2.278651 -0.908236 1.332916 22 1 0 -0.663006 1.614011 0.163335 23 8 0 -1.377890 2.836738 -0.174239 24 6 0 -0.754340 3.785304 0.594601 25 1 0 -0.442475 4.695799 0.026901 26 1 0 -1.368963 4.175609 1.445497 27 1 0 0.191907 3.423496 1.077063 28 35 0 2.578934 -1.132899 0.244817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7732723 0.4026391 0.2849668 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 784.4321940376 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000398 0.000067 -0.000870 Ang= 0.11 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= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 256 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2144 1994. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69825776 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000907 0.000013781 0.000006731 2 6 -0.000000955 0.000006926 0.000005596 3 6 -0.000000637 0.000015997 0.000006451 4 1 -0.000001785 0.000022316 0.000008732 5 1 0.000001622 0.000016663 0.000011326 6 1 -0.000003380 0.000018257 0.000003362 7 1 -0.000001943 0.000011740 0.000003708 8 1 0.000001809 0.000010987 0.000007633 9 6 0.000000705 0.000004055 -0.000004571 10 1 0.000017200 -0.000009981 0.000008438 11 1 -0.000018387 -0.000002789 -0.000006870 12 6 -0.000375685 0.000065743 0.000008241 13 6 0.000120625 -0.000007080 -0.000007178 14 6 0.000008840 -0.000101994 0.000034943 15 1 -0.000000008 -0.000004590 -0.000003080 16 1 0.000000025 -0.000019987 -0.000029392 17 1 -0.000004623 0.000065329 -0.000030625 18 1 -0.000023155 -0.000002289 0.000008492 19 1 0.000002479 -0.000019752 0.000002213 20 1 0.000005845 0.000002116 -0.000003655 21 1 0.000005116 0.000008581 0.000004921 22 1 0.000580471 -0.000153853 -0.000035044 23 8 -0.000337063 0.000047351 -0.000026535 24 6 0.000056387 0.000019089 0.000018118 25 1 -0.000015043 0.000001695 0.000003550 26 1 -0.000005055 -0.000000344 -0.000013859 27 1 -0.000022922 -0.000034191 0.000000375 28 35 0.000010425 0.000026224 0.000017979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580471 RMS 0.000089199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085976 RMS 0.000014427 Search for a saddle point. Step number 78 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04840 0.00007 0.00080 0.00181 0.00211 Eigenvalues --- 0.00244 0.00275 0.00352 0.00509 0.00842 Eigenvalues --- 0.01458 0.01822 0.02155 0.02755 0.02809 Eigenvalues --- 0.03222 0.03610 0.03854 0.03967 0.03994 Eigenvalues --- 0.04015 0.04071 0.04223 0.04582 0.04712 Eigenvalues --- 0.04720 0.05089 0.05829 0.06258 0.06712 Eigenvalues --- 0.06856 0.07058 0.07257 0.07307 0.07477 Eigenvalues --- 0.07593 0.08209 0.08648 0.09919 0.10918 Eigenvalues --- 0.11500 0.11827 0.12486 0.12876 0.13431 Eigenvalues --- 0.13545 0.13659 0.14407 0.15231 0.16120 Eigenvalues --- 0.16605 0.18189 0.19940 0.22462 0.22822 Eigenvalues --- 0.26786 0.27338 0.27513 0.27773 0.28408 Eigenvalues --- 0.29400 0.30933 0.31192 0.32105 0.32235 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33514 0.33652 0.33699 0.34475 Eigenvalues --- 0.35183 0.37787 0.40596 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.71003 0.46383 0.40245 -0.11871 -0.10764 A35 D61 D63 R26 D52 1 -0.09126 -0.08304 -0.07606 0.06296 -0.06072 RFO step: Lambda0=5.506561353D-10 Lambda=-6.85367993D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836436 RMS(Int)= 0.00157472 Iteration 2 RMS(Cart)= 0.00027100 RMS(Int)= 0.00004571 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00004571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00000 0.00000 -0.00002 -0.00002 2.89766 R2 2.89906 0.00001 0.00000 0.00002 0.00002 2.89908 R3 2.07698 -0.00000 0.00000 0.00008 0.00008 2.07706 R4 2.08070 0.00000 0.00000 -0.00000 -0.00000 2.08070 R5 2.89589 0.00000 0.00000 0.00003 0.00003 2.89592 R6 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07822 -0.00000 0.00000 -0.00003 -0.00003 2.07820 R8 2.07194 -0.00000 0.00000 -0.00001 -0.00001 2.07193 R9 2.07367 -0.00000 0.00000 0.00001 0.00001 2.07367 R10 2.07349 0.00000 0.00000 0.00001 0.00001 2.07349 R11 2.08148 0.00000 0.00000 0.00002 0.00002 2.08150 R12 2.07750 0.00001 0.00000 0.00000 0.00000 2.07750 R13 2.89185 -0.00001 0.00000 0.00015 0.00015 2.89201 R14 2.73602 -0.00009 0.00000 -0.00089 -0.00087 2.73515 R15 2.07353 0.00001 0.00000 0.00005 0.00005 2.07358 R16 2.33718 -0.00002 0.00000 0.00013 0.00019 2.33737 R17 2.85024 0.00001 0.00000 0.00024 0.00023 2.85048 R18 2.05466 -0.00001 0.00000 -0.00010 -0.00010 2.05456 R19 4.42816 -0.00002 0.00000 0.00184 0.00185 4.43001 R20 2.06447 -0.00000 0.00000 0.00004 0.00004 2.06451 R21 2.06579 -0.00001 0.00000 -0.00013 -0.00012 2.06566 R22 2.07845 0.00006 0.00000 0.00059 0.00054 2.07899 R23 5.96632 -0.00002 0.00000 0.00042 0.00042 5.96673 R24 6.07499 -0.00001 0.00000 -0.00946 -0.00947 6.06552 R25 2.75153 -0.00001 0.00000 -0.00082 -0.00077 2.75077 R26 2.59086 -0.00002 0.00000 -0.00020 -0.00020 2.59066 R27 2.11155 0.00001 0.00000 -0.00001 -0.00001 2.11154 R28 2.11626 0.00000 0.00000 -0.00005 -0.00005 2.11621 R29 2.12042 0.00002 0.00000 0.00017 0.00011 2.12054 A1 1.98440 0.00001 0.00000 0.00036 0.00036 1.98476 A2 1.91719 -0.00001 0.00000 -0.00047 -0.00047 1.91673 A3 1.90304 0.00000 0.00000 -0.00008 -0.00008 1.90296 A4 1.89698 0.00000 0.00000 0.00055 0.00055 1.89753 A5 1.90518 -0.00001 0.00000 -0.00020 -0.00020 1.90498 A6 1.85240 -0.00000 0.00000 -0.00020 -0.00020 1.85220 A7 1.97706 -0.00001 0.00000 -0.00025 -0.00025 1.97681 A8 1.90691 0.00000 0.00000 0.00009 0.00009 1.90701 A9 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A10 1.90970 0.00000 0.00000 0.00003 0.00003 1.90973 A11 1.90930 0.00000 0.00000 0.00006 0.00006 1.90935 A12 1.85040 -0.00000 0.00000 0.00006 0.00006 1.85046 A13 1.94682 0.00000 0.00000 0.00005 0.00005 1.94686 A14 1.93911 0.00000 0.00000 -0.00004 -0.00004 1.93907 A15 1.93938 -0.00000 0.00000 0.00001 0.00001 1.93939 A16 1.87943 -0.00000 0.00000 0.00000 0.00000 1.87943 A17 1.87998 -0.00000 0.00000 -0.00000 -0.00000 1.87998 A18 1.87606 -0.00000 0.00000 -0.00003 -0.00003 1.87603 A19 1.91856 -0.00000 0.00000 -0.00029 -0.00029 1.91828 A20 1.89755 0.00002 0.00000 0.00047 0.00047 1.89802 A21 1.95896 -0.00003 0.00000 -0.00010 -0.00010 1.95886 A22 1.85580 -0.00000 0.00000 0.00010 0.00010 1.85590 A23 1.91087 0.00002 0.00000 -0.00022 -0.00022 1.91065 A24 1.91923 -0.00000 0.00000 0.00005 0.00005 1.91928 A25 2.06860 0.00002 0.00000 0.00002 -0.00005 2.06855 A26 1.93653 -0.00002 0.00000 -0.00056 -0.00052 1.93600 A27 1.83037 0.00000 0.00000 0.00032 0.00021 1.83058 A28 1.94503 0.00001 0.00000 0.00004 0.00002 1.94505 A29 1.79334 -0.00003 0.00000 -0.00122 -0.00102 1.79231 A30 1.86975 0.00001 0.00000 0.00162 0.00159 1.87133 A31 2.07593 -0.00001 0.00000 -0.00024 -0.00020 2.07574 A32 1.99516 0.00002 0.00000 0.00103 0.00103 1.99619 A33 1.93514 0.00000 0.00000 -0.00106 -0.00112 1.93402 A34 1.98361 -0.00001 0.00000 -0.00031 -0.00033 1.98328 A35 1.78413 -0.00000 0.00000 0.00090 0.00090 1.78503 A36 1.61756 -0.00000 0.00000 -0.00051 -0.00050 1.61706 A37 1.95649 0.00000 0.00000 -0.00007 -0.00006 1.95644 A38 1.95804 0.00000 0.00000 0.00040 0.00039 1.95842 A39 1.86318 0.00001 0.00000 0.00006 0.00006 1.86324 A40 1.89733 -0.00000 0.00000 -0.00018 -0.00018 1.89715 A41 1.90574 -0.00002 0.00000 -0.00073 -0.00076 1.90497 A42 1.88087 0.00000 0.00000 0.00051 0.00055 1.88142 A43 1.29184 -0.00000 0.00000 0.00161 0.00161 1.29345 A44 1.88012 0.00000 0.00000 0.00161 0.00153 1.88165 A45 3.08187 -0.00004 0.00000 -0.00403 -0.00420 3.07767 A46 1.80050 0.00004 0.00000 0.00093 0.00110 1.80160 A47 1.98864 -0.00001 0.00000 -0.00022 -0.00020 1.98844 A48 2.00161 0.00003 0.00000 0.00015 0.00011 2.00172 A49 1.98402 -0.00004 0.00000 -0.00061 -0.00057 1.98345 A50 1.82887 0.00000 0.00000 0.00027 0.00027 1.82914 A51 1.81917 0.00002 0.00000 0.00030 0.00023 1.81940 A52 1.82194 0.00001 0.00000 0.00022 0.00027 1.82221 A53 1.52284 -0.00004 0.00000 -0.00797 -0.00814 1.51470 A54 0.75815 0.00000 0.00000 0.00007 0.00007 0.75822 D1 3.12263 -0.00000 0.00000 0.00032 0.00032 3.12295 D2 -1.02683 -0.00000 0.00000 0.00025 0.00025 -1.02658 D3 0.98996 -0.00000 0.00000 0.00039 0.00039 0.99035 D4 -1.03061 0.00000 0.00000 0.00094 0.00094 -1.02968 D5 1.10312 0.00000 0.00000 0.00087 0.00087 1.10398 D6 3.11990 0.00000 0.00000 0.00101 0.00101 3.12092 D7 0.99254 -0.00000 0.00000 0.00039 0.00039 0.99292 D8 3.12626 -0.00000 0.00000 0.00032 0.00032 3.12659 D9 -1.14013 -0.00000 0.00000 0.00047 0.00047 -1.13967 D10 -1.02768 -0.00000 0.00000 0.00410 0.00410 -1.02358 D11 0.99718 0.00000 0.00000 0.00433 0.00433 1.00151 D12 3.12429 -0.00001 0.00000 0.00465 0.00465 3.12894 D13 3.11440 -0.00001 0.00000 0.00405 0.00405 3.11846 D14 -1.14392 -0.00000 0.00000 0.00428 0.00428 -1.13964 D15 0.98319 -0.00001 0.00000 0.00460 0.00460 0.98779 D16 1.10123 -0.00000 0.00000 0.00409 0.00409 1.10532 D17 3.12609 0.00000 0.00000 0.00432 0.00432 3.13041 D18 -1.02999 -0.00000 0.00000 0.00464 0.00464 -1.02535 D19 3.13972 -0.00000 0.00000 0.00101 0.00101 3.14073 D20 -1.04628 -0.00000 0.00000 0.00102 0.00102 -1.04526 D21 1.04165 -0.00000 0.00000 0.00097 0.00097 1.04262 D22 1.00755 -0.00000 0.00000 0.00104 0.00104 1.00859 D23 3.10473 0.00000 0.00000 0.00105 0.00105 3.10578 D24 -1.09052 -0.00000 0.00000 0.00100 0.00100 -1.08952 D25 -1.01254 -0.00000 0.00000 0.00092 0.00092 -1.01162 D26 1.08464 -0.00000 0.00000 0.00093 0.00093 1.08557 D27 -3.11061 -0.00000 0.00000 0.00088 0.00088 -3.10973 D28 -3.13076 0.00001 0.00000 -0.00793 -0.00799 -3.13874 D29 0.86925 -0.00000 0.00000 -0.00741 -0.00742 0.86183 D30 -1.14383 -0.00001 0.00000 -0.00922 -0.00915 -1.15298 D31 1.01684 0.00002 0.00000 -0.00734 -0.00740 1.00944 D32 -1.26634 0.00001 0.00000 -0.00682 -0.00683 -1.27317 D33 3.00377 -0.00000 0.00000 -0.00863 -0.00856 2.99520 D34 -1.01607 0.00002 0.00000 -0.00736 -0.00742 -1.02349 D35 2.98394 0.00000 0.00000 -0.00685 -0.00685 2.97709 D36 0.97086 -0.00001 0.00000 -0.00865 -0.00858 0.96228 D37 0.94405 -0.00001 0.00000 -0.00062 -0.00064 0.94341 D38 -2.91585 -0.00001 0.00000 -0.00010 -0.00008 -2.91593 D39 -1.11584 0.00000 0.00000 -0.00079 -0.00079 -1.11663 D40 -3.05979 -0.00000 0.00000 -0.00141 -0.00145 -3.06124 D41 -0.63650 -0.00001 0.00000 -0.00088 -0.00089 -0.63739 D42 1.16350 0.00001 0.00000 -0.00157 -0.00160 1.16190 D43 -1.06293 0.00000 0.00000 -0.00017 -0.00015 -1.06308 D44 1.36036 -0.00000 0.00000 0.00036 0.00041 1.36076 D45 -3.12282 0.00001 0.00000 -0.00033 -0.00030 -3.12312 D46 -0.09379 -0.00003 0.00000 -0.14121 -0.14122 -0.23501 D47 2.07942 -0.00002 0.00000 -0.14163 -0.14167 1.93775 D48 -2.15279 -0.00002 0.00000 -0.14148 -0.14146 -2.29426 D49 3.09558 0.00000 0.00000 -0.00257 -0.00253 3.09305 D50 -1.04701 0.00000 0.00000 -0.00257 -0.00251 -1.04952 D51 1.00957 0.00001 0.00000 -0.00169 -0.00159 1.00797 D52 0.66783 -0.00001 0.00000 -0.00362 -0.00361 0.66421 D53 2.80843 -0.00001 0.00000 -0.00361 -0.00360 2.80482 D54 -1.41819 0.00000 0.00000 -0.00273 -0.00268 -1.42087 D55 -1.05061 -0.00000 0.00000 -0.00338 -0.00338 -1.05399 D56 1.09000 -0.00000 0.00000 -0.00337 -0.00337 1.08663 D57 -3.13662 0.00001 0.00000 -0.00250 -0.00245 -3.13907 D58 1.80389 -0.00001 0.00000 0.00065 0.00067 1.80456 D59 -0.42620 0.00000 0.00000 0.00097 0.00096 -0.42524 D60 -2.43164 0.00002 0.00000 0.00129 0.00130 -2.43034 D61 -0.73285 0.00000 0.00000 0.00187 0.00186 -0.73099 D62 1.44089 0.00000 0.00000 0.00192 0.00193 1.44281 D63 -2.77888 -0.00002 0.00000 0.00124 0.00123 -2.77765 D64 0.32695 -0.00001 0.00000 0.00285 0.00288 0.32983 D65 -1.79159 -0.00001 0.00000 0.00331 0.00335 -1.78825 D66 2.43359 -0.00000 0.00000 0.00363 0.00367 2.43725 D67 0.61859 0.00000 0.00000 -0.00188 -0.00187 0.61672 D68 -2.60652 0.00001 0.00000 -0.00695 -0.00714 -2.61365 D69 3.10621 -0.00002 0.00000 0.14162 0.14156 -3.03541 D70 2.26978 -0.00000 0.00000 -0.00270 -0.00261 2.26717 D71 -1.90581 0.00001 0.00000 -0.00240 -0.00233 -1.90814 D72 0.18877 0.00001 0.00000 -0.00248 -0.00233 0.18644 D73 0.74199 -0.00002 0.00000 0.00458 0.00464 0.74663 D74 -1.43327 0.00001 0.00000 0.00501 0.00509 -1.42818 D75 2.93551 -0.00000 0.00000 0.00453 0.00461 2.94012 Item Value Threshold Converged? Maximum Force 0.000086 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.039612 0.000060 NO RMS Displacement 0.008537 0.000040 NO Predicted change in Energy=-3.655872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038527 0.130039 0.138651 2 6 0 0.070485 -0.292772 1.608547 3 6 0 1.506225 -0.258703 2.143252 4 1 0 1.551549 -0.564742 3.195118 5 1 0 2.156749 -0.932704 1.571680 6 1 0 1.931368 0.750208 2.070462 7 1 0 -0.563974 0.362647 2.222571 8 1 0 -0.338592 -1.306954 1.724776 9 6 0 -1.468226 0.074850 -0.414934 10 1 0 -1.867143 -0.947661 -0.322212 11 1 0 -2.112032 0.715296 0.204699 12 6 0 -1.540542 0.520007 -1.877357 13 6 0 -2.829563 0.523792 -2.535631 14 6 0 -3.970659 1.279270 -1.901242 15 1 0 -4.874762 1.248538 -2.513772 16 1 0 -4.210639 0.903652 -0.903149 17 1 0 -3.640646 2.323586 -1.797153 18 1 0 -2.781227 0.633920 -3.616183 19 1 0 -0.783036 0.005154 -2.481637 20 1 0 0.348488 1.151316 0.014936 21 1 0 0.609926 -0.518575 -0.470560 22 1 0 -1.241052 1.719950 -1.859394 23 8 0 -0.899934 3.130503 -1.745932 24 6 0 -0.790911 3.532824 -3.051944 25 1 0 -1.370847 4.457454 -3.291261 26 1 0 0.254105 3.755800 -3.387036 27 1 0 -1.164574 2.773956 -3.789298 28 35 0 -3.693978 -1.650031 -2.686771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533378 0.000000 3 C 2.560431 1.532455 0.000000 4 H 3.514691 2.187402 1.096420 0.000000 5 H 2.828821 2.182515 1.097340 1.771219 0.000000 6 H 2.827895 2.182672 1.097244 1.771499 1.769681 7 H 2.161695 1.099608 2.162890 2.506260 3.082844 8 H 2.161199 1.099735 2.162707 2.507073 2.527890 9 C 1.534126 2.568512 3.937376 4.749800 4.254673 10 H 2.172019 2.812670 4.234713 4.919929 4.447332 11 H 2.155531 2.783949 4.218821 4.899279 4.775671 12 C 2.544094 3.925245 5.104359 6.038851 5.260817 13 C 3.885448 5.123599 6.426765 7.295241 6.622287 14 C 4.576413 5.578600 6.979939 7.737445 7.382354 15 H 5.628104 6.620017 8.042179 8.785038 8.419672 16 H 4.369251 5.105691 6.581350 7.221828 7.073939 17 H 4.640501 5.675968 6.977484 7.760419 7.454009 18 H 4.677080 6.024020 7.235338 8.161100 7.331564 19 H 2.726866 4.188898 5.167198 6.164464 5.094241 20 H 1.099133 2.168472 2.803254 3.808644 3.168027 21 H 1.101058 2.159785 2.775410 3.784968 2.595170 22 H 2.822422 4.218743 5.242497 6.210196 5.509436 23 O 3.646431 4.890098 5.692282 6.639170 6.071203 24 C 4.724926 6.090761 6.829537 7.829621 7.071601 25 H 5.680308 6.974970 7.749426 8.708385 8.071303 26 H 5.065792 6.432768 6.947527 7.979674 7.084560 27 H 4.866935 6.329844 7.178115 8.204041 7.315093 28 Br 4.951159 5.870527 7.232360 7.955502 7.271861 6 7 8 9 10 6 H 0.000000 7 H 2.529837 0.000000 8 H 3.082877 1.756748 0.000000 9 C 4.265037 2.803022 2.786363 0.000000 10 H 4.799618 3.145008 2.579869 1.101481 0.000000 11 H 4.453243 2.567616 3.089534 1.099364 1.761542 12 C 5.262360 4.217566 4.214005 1.530385 2.163144 13 C 6.628259 5.272509 5.263804 2.559715 2.826773 14 C 7.133601 5.426927 5.747041 3.149906 3.446351 15 H 8.221127 6.465341 6.713618 4.169790 4.321110 16 H 6.825699 4.833320 5.175474 2.906217 3.042503 17 H 6.962851 5.428570 6.040560 3.418589 4.002726 18 H 7.386474 6.251467 6.185410 3.504929 3.766588 19 H 5.352074 4.722855 4.428665 2.178441 2.597356 20 H 2.625182 2.515599 3.072250 2.154998 3.070568 21 H 3.132541 3.067173 2.518081 2.161935 2.518331 22 H 5.142802 4.354669 4.777327 2.201005 3.141825 23 O 5.314785 4.850042 5.661443 3.381054 4.426498 24 C 6.433724 6.158087 6.815064 4.401155 5.355787 25 H 7.307282 6.915261 7.710680 5.243087 6.186827 26 H 6.452215 6.606848 7.218961 5.034800 6.001282 27 H 6.929444 6.505205 6.909492 4.331709 5.134658 28 Br 7.748349 6.160311 5.553203 3.618069 3.069493 11 12 13 14 15 11 H 0.000000 12 C 2.167878 0.000000 13 C 2.839178 1.447382 0.000000 14 C 2.864882 2.546078 1.508408 0.000000 15 H 3.912430 3.471714 2.169924 1.092492 0.000000 16 H 2.380538 2.868045 2.171787 1.093101 1.775982 17 H 2.988422 2.769434 2.107715 1.100154 1.786705 18 H 3.879894 2.139109 1.087225 2.184547 2.444576 19 H 3.080087 1.097290 2.111913 3.481547 4.276594 20 H 2.506049 2.747319 4.123007 4.726853 5.803978 21 H 3.063898 2.771687 4.145013 5.124535 6.113854 22 H 2.455283 1.236883 2.100347 2.765267 3.722135 23 O 3.332772 2.691159 3.337969 3.588945 4.464372 24 C 4.504393 3.319438 3.671098 4.063670 4.710141 25 H 5.174441 4.187052 4.262925 4.334977 4.814463 26 H 5.267242 3.996279 4.547503 5.117559 5.775312 27 H 4.592142 2.979455 3.067101 3.697695 4.209437 28 Br 4.056836 3.162515 2.344261 3.045392 3.134626 16 17 18 19 20 16 H 0.000000 17 H 1.772103 0.000000 18 H 3.078397 2.627249 0.000000 19 H 3.879096 3.742937 2.382290 0.000000 20 H 4.657238 4.535535 4.821601 2.971012 0.000000 21 H 5.044573 5.282527 4.766876 2.501813 1.758577 22 H 3.224778 2.475136 2.576413 1.880822 2.522518 23 O 4.077979 2.857488 3.642804 3.212901 2.928549 24 C 4.819171 3.340321 3.561371 3.573481 4.046674 25 H 5.137802 3.455103 4.088295 4.563331 4.981727 26 H 5.851358 4.443878 4.360262 3.995342 4.285518 27 H 4.594171 3.209736 2.687617 3.085743 4.403920 28 Br 3.157458 4.072333 2.629326 3.354892 5.611443 21 22 23 24 25 21 H 0.000000 22 H 3.219623 0.000000 23 O 4.149943 1.455642 0.000000 24 C 5.003971 2.216149 1.370918 0.000000 25 H 6.053155 3.092090 2.090598 1.117380 0.000000 26 H 5.186784 2.951927 2.101435 1.119850 1.772558 27 H 5.000363 2.200297 2.091053 1.122139 1.767698 28 Br 4.971455 4.249490 5.616525 5.951733 6.562295 26 27 28 26 H 0.000000 27 H 1.771577 0.000000 28 Br 6.730582 5.213934 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 -2.354455 -0.633214 0.267853 2 6 0 -3.236038 -1.660519 -0.452358 3 6 0 -4.632037 -1.798442 0.164558 4 1 0 -5.237977 -2.538281 -0.371736 5 1 0 -4.570894 -2.114898 1.213496 6 1 0 -5.171594 -0.843362 0.139193 7 1 0 -3.330396 -1.378802 -1.511069 8 1 0 -2.733913 -2.638877 -0.442153 9 6 0 -0.945411 -0.505471 -0.325290 10 1 0 -0.433840 -1.480314 -0.290113 11 1 0 -1.032355 -0.240093 -1.388595 12 6 0 -0.101458 0.540267 0.407001 13 6 0 1.253636 0.774188 -0.044567 14 6 0 1.491300 1.111687 -1.495396 15 1 0 2.544765 1.313074 -1.703229 16 1 0 1.147055 0.319730 -2.165597 17 1 0 0.901750 2.015031 -1.711585 18 1 0 1.861721 1.356197 0.643587 19 1 0 -0.141494 0.385860 1.492635 20 1 0 -2.837645 0.353749 0.244978 21 1 0 -2.275206 -0.910311 1.330522 22 1 0 -0.657042 1.619621 0.169936 23 8 0 -1.359658 2.846765 -0.175523 24 6 0 -0.734656 3.793360 0.594378 25 1 0 -0.410093 4.698431 0.025129 26 1 0 -1.353022 4.192696 1.438309 27 1 0 0.204324 3.425110 1.086215 28 35 0 2.570224 -1.143995 0.243062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7700104 0.4039228 0.2850795 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 784.4720468939 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000604 0.000017 0.001684 Ang= -0.20 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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1476 465. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2133 1879. Error on total polarization charges = 0.01227 SCF Done: E(RB3LYP) = -2962.69826409 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004194 0.000018830 -0.000009909 2 6 -0.000000777 0.000030902 0.000016491 3 6 -0.000000792 0.000014765 0.000009547 4 1 -0.000005768 0.000024754 0.000010829 5 1 -0.000001173 0.000013431 0.000015428 6 1 -0.000005889 0.000016321 0.000002886 7 1 -0.000003257 0.000006161 0.000004835 8 1 0.000000363 0.000011440 -0.000000093 9 6 -0.000014499 0.000042238 -0.000013855 10 1 0.000030664 -0.000010423 -0.000014432 11 1 -0.000013415 -0.000012396 0.000006469 12 6 -0.000057297 -0.000074691 -0.000004880 13 6 -0.000186892 0.000082067 0.000014317 14 6 -0.000022818 0.000016261 -0.000107697 15 1 -0.000013844 -0.000070745 -0.000003609 16 1 0.000041685 -0.000011130 0.000030118 17 1 0.000035378 -0.000150931 0.000001935 18 1 0.000054077 -0.000016780 -0.000015476 19 1 -0.000008075 0.000023476 -0.000023506 20 1 -0.000035528 0.000029930 -0.000011043 21 1 0.000000375 0.000001173 0.000017575 22 1 0.000396256 -0.000057366 0.000094539 23 8 -0.000105710 0.000050901 0.000092587 24 6 -0.000037600 -0.000057142 -0.000052840 25 1 0.000008639 0.000004820 -0.000026179 26 1 -0.000002641 -0.000013082 -0.000012994 27 1 -0.000007769 0.000031664 -0.000038229 28 35 -0.000039499 0.000055552 0.000017186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396256 RMS 0.000061483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146080 RMS 0.000031629 Search for a saddle point. Step number 79 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 70 71 72 73 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04838 0.00005 0.00094 0.00179 0.00212 Eigenvalues --- 0.00252 0.00274 0.00354 0.00493 0.00835 Eigenvalues --- 0.01456 0.01843 0.02156 0.02765 0.02791 Eigenvalues --- 0.03220 0.03606 0.03845 0.03967 0.03994 Eigenvalues --- 0.04012 0.04069 0.04212 0.04560 0.04712 Eigenvalues --- 0.04720 0.05077 0.05834 0.06261 0.06685 Eigenvalues --- 0.06856 0.07056 0.07249 0.07305 0.07477 Eigenvalues --- 0.07593 0.08209 0.08633 0.09916 0.10913 Eigenvalues --- 0.11505 0.11831 0.12486 0.12889 0.13438 Eigenvalues --- 0.13549 0.13679 0.14416 0.15221 0.16120 Eigenvalues --- 0.16607 0.18181 0.19940 0.22462 0.22821 Eigenvalues --- 0.26787 0.27337 0.27508 0.27773 0.28407 Eigenvalues --- 0.29399 0.30933 0.31196 0.32104 0.32234 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33649 0.33699 0.34475 Eigenvalues --- 0.35183 0.37792 0.40608 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.71015 -0.46369 -0.40270 0.11886 0.10790 A35 D61 D63 R26 D52 1 0.09132 0.08291 0.07600 -0.06311 0.06093 RFO step: Lambda0=6.450844432D-09 Lambda=-4.30472338D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00579232 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 0.00000 0.00000 0.00003 0.00003 2.89770 R2 2.89908 -0.00004 0.00000 -0.00001 -0.00001 2.89907 R3 2.07706 0.00001 0.00000 -0.00002 -0.00002 2.07704 R4 2.08070 -0.00000 0.00000 -0.00002 -0.00002 2.08068 R5 2.89592 -0.00000 0.00000 -0.00000 -0.00000 2.89592 R6 2.07796 -0.00000 0.00000 0.00001 0.00001 2.07796 R7 2.07820 -0.00000 0.00000 -0.00001 -0.00001 2.07819 R8 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 R9 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R10 2.07349 -0.00000 0.00000 -0.00001 -0.00001 2.07349 R11 2.08150 -0.00000 0.00000 -0.00002 -0.00002 2.08147 R12 2.07750 0.00000 0.00000 -0.00006 -0.00006 2.07744 R13 2.89201 -0.00005 0.00000 0.00001 0.00001 2.89202 R14 2.73515 0.00015 0.00000 0.00044 0.00045 2.73560 R15 2.07358 -0.00001 0.00000 -0.00004 -0.00004 2.07354 R16 2.33737 0.00003 0.00000 -0.00020 -0.00020 2.33717 R17 2.85048 -0.00007 0.00000 -0.00059 -0.00059 2.84989 R18 2.05456 0.00001 0.00000 0.00002 0.00002 2.05458 R19 4.43001 0.00000 0.00000 0.00196 0.00196 4.43197 R20 2.06451 0.00001 0.00000 -0.00003 -0.00003 2.06448 R21 2.06566 0.00003 0.00000 0.00016 0.00016 2.06582 R22 2.07899 -0.00010 0.00000 -0.00039 -0.00039 2.07860 R23 5.96673 -0.00006 0.00000 0.00281 0.00282 5.96955 R24 6.06552 0.00001 0.00000 -0.03536 -0.03536 6.03016 R25 2.75077 -0.00001 0.00000 0.00195 0.00194 2.75271 R26 2.59066 0.00008 0.00000 0.00013 0.00012 2.59078 R27 2.11154 0.00001 0.00000 -0.00006 -0.00006 2.11148 R28 2.11621 0.00000 0.00000 0.00002 0.00002 2.11624 R29 2.12054 0.00001 0.00000 0.00003 0.00003 2.12057 A1 1.98476 0.00001 0.00000 -0.00016 -0.00016 1.98460 A2 1.91673 0.00001 0.00000 0.00001 0.00001 1.91674 A3 1.90296 -0.00000 0.00000 0.00013 0.00013 1.90309 A4 1.89753 -0.00003 0.00000 -0.00035 -0.00035 1.89718 A5 1.90498 0.00001 0.00000 0.00032 0.00032 1.90530 A6 1.85220 0.00001 0.00000 0.00006 0.00006 1.85227 A7 1.97681 0.00001 0.00000 0.00008 0.00008 1.97689 A8 1.90701 -0.00000 0.00000 -0.00006 -0.00006 1.90694 A9 1.90620 -0.00001 0.00000 0.00004 0.00004 1.90624 A10 1.90973 -0.00001 0.00000 -0.00010 -0.00010 1.90963 A11 1.90935 0.00000 0.00000 0.00006 0.00006 1.90942 A12 1.85046 0.00000 0.00000 -0.00002 -0.00002 1.85044 A13 1.94686 -0.00000 0.00000 -0.00002 -0.00002 1.94684 A14 1.93907 0.00000 0.00000 0.00007 0.00007 1.93914 A15 1.93939 -0.00000 0.00000 -0.00006 -0.00006 1.93934 A16 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A17 1.87998 0.00000 0.00000 -0.00000 -0.00000 1.87998 A18 1.87603 0.00000 0.00000 0.00001 0.00001 1.87604 A19 1.91828 0.00004 0.00000 0.00032 0.00032 1.91860 A20 1.89802 -0.00002 0.00000 -0.00053 -0.00053 1.89749 A21 1.95886 -0.00003 0.00000 0.00019 0.00019 1.95905 A22 1.85590 -0.00000 0.00000 0.00004 0.00004 1.85594 A23 1.91065 0.00001 0.00000 0.00018 0.00018 1.91083 A24 1.91928 0.00001 0.00000 -0.00021 -0.00021 1.91907 A25 2.06855 -0.00003 0.00000 0.00021 0.00021 2.06876 A26 1.93600 0.00006 0.00000 0.00028 0.00028 1.93628 A27 1.83058 -0.00008 0.00000 -0.00094 -0.00095 1.82963 A28 1.94505 -0.00000 0.00000 -0.00011 -0.00011 1.94494 A29 1.79231 0.00008 0.00000 0.00071 0.00072 1.79303 A30 1.87133 -0.00003 0.00000 -0.00024 -0.00024 1.87110 A31 2.07574 -0.00001 0.00000 -0.00000 0.00000 2.07574 A32 1.99619 -0.00003 0.00000 -0.00060 -0.00060 1.99559 A33 1.93402 0.00006 0.00000 0.00028 0.00028 1.93430 A34 1.98328 0.00003 0.00000 0.00083 0.00082 1.98410 A35 1.78503 -0.00004 0.00000 0.00011 0.00011 1.78514 A36 1.61706 -0.00001 0.00000 -0.00071 -0.00071 1.61635 A37 1.95644 0.00000 0.00000 0.00028 0.00028 1.95672 A38 1.95842 0.00003 0.00000 -0.00005 -0.00005 1.95837 A39 1.86324 -0.00005 0.00000 -0.00102 -0.00103 1.86221 A40 1.89715 -0.00001 0.00000 0.00020 0.00020 1.89735 A41 1.90497 0.00005 0.00000 0.00097 0.00096 1.90594 A42 1.88142 -0.00002 0.00000 -0.00038 -0.00037 1.88105 A43 1.29345 -0.00004 0.00000 -0.00053 -0.00053 1.29292 A44 1.88165 0.00005 0.00000 0.00276 0.00274 1.88439 A45 3.07767 0.00004 0.00000 0.00025 0.00022 3.07789 A46 1.80160 -0.00008 0.00000 -0.00129 -0.00127 1.80033 A47 1.98844 -0.00001 0.00000 -0.00007 -0.00008 1.98836 A48 2.00172 -0.00001 0.00000 -0.00009 -0.00008 2.00163 A49 1.98345 0.00008 0.00000 0.00052 0.00053 1.98398 A50 1.82914 -0.00001 0.00000 0.00001 0.00001 1.82915 A51 1.81940 -0.00002 0.00000 -0.00022 -0.00022 1.81918 A52 1.82221 -0.00004 0.00000 -0.00020 -0.00020 1.82200 A53 1.51470 0.00006 0.00000 0.00391 0.00392 1.51862 A54 0.75822 0.00001 0.00000 -0.00054 -0.00054 0.75768 D1 3.12295 0.00002 0.00000 0.00361 0.00361 3.12656 D2 -1.02658 0.00002 0.00000 0.00349 0.00349 -1.02309 D3 0.99035 0.00002 0.00000 0.00345 0.00345 0.99380 D4 -1.02968 -0.00001 0.00000 0.00306 0.00306 -1.02662 D5 1.10398 -0.00002 0.00000 0.00293 0.00293 1.10692 D6 3.12092 -0.00002 0.00000 0.00289 0.00289 3.12381 D7 0.99292 0.00000 0.00000 0.00321 0.00321 0.99614 D8 3.12659 0.00000 0.00000 0.00309 0.00309 3.12967 D9 -1.13967 -0.00000 0.00000 0.00305 0.00305 -1.13662 D10 -1.02358 -0.00001 0.00000 0.00124 0.00124 -1.02234 D11 1.00151 -0.00000 0.00000 0.00117 0.00117 1.00268 D12 3.12894 -0.00003 0.00000 0.00066 0.00066 3.12960 D13 3.11846 -0.00000 0.00000 0.00160 0.00160 3.12005 D14 -1.13964 0.00000 0.00000 0.00152 0.00152 -1.13812 D15 0.98779 -0.00002 0.00000 0.00101 0.00101 0.98880 D16 1.10532 -0.00000 0.00000 0.00154 0.00154 1.10686 D17 3.13041 0.00001 0.00000 0.00146 0.00146 3.13187 D18 -1.02535 -0.00002 0.00000 0.00095 0.00095 -1.02439 D19 3.14073 -0.00000 0.00000 0.00132 0.00132 -3.14114 D20 -1.04526 -0.00000 0.00000 0.00135 0.00135 -1.04391 D21 1.04262 -0.00000 0.00000 0.00137 0.00137 1.04400 D22 1.00859 -0.00000 0.00000 0.00142 0.00142 1.01001 D23 3.10578 -0.00000 0.00000 0.00146 0.00146 3.10723 D24 -1.08952 -0.00000 0.00000 0.00148 0.00148 -1.08804 D25 -1.01162 -0.00000 0.00000 0.00147 0.00147 -1.01015 D26 1.08557 -0.00000 0.00000 0.00151 0.00151 1.08708 D27 -3.10973 -0.00000 0.00000 0.00153 0.00153 -3.10820 D28 -3.13874 0.00006 0.00000 0.00586 0.00586 -3.13289 D29 0.86183 0.00004 0.00000 0.00553 0.00553 0.86736 D30 -1.15298 0.00008 0.00000 0.00619 0.00620 -1.14679 D31 1.00944 0.00003 0.00000 0.00520 0.00520 1.01464 D32 -1.27317 0.00000 0.00000 0.00487 0.00487 -1.26830 D33 2.99520 0.00005 0.00000 0.00553 0.00554 3.00074 D34 -1.02349 0.00002 0.00000 0.00517 0.00517 -1.01832 D35 2.97709 -0.00001 0.00000 0.00484 0.00484 2.98193 D36 0.96228 0.00004 0.00000 0.00551 0.00551 0.96778 D37 0.94341 -0.00005 0.00000 0.00101 0.00101 0.94442 D38 -2.91593 -0.00004 0.00000 0.00163 0.00163 -2.91430 D39 -1.11663 -0.00003 0.00000 0.00063 0.00063 -1.11599 D40 -3.06124 0.00000 0.00000 0.00152 0.00152 -3.05972 D41 -0.63739 0.00001 0.00000 0.00213 0.00213 -0.63526 D42 1.16190 0.00002 0.00000 0.00114 0.00114 1.16304 D43 -1.06308 0.00001 0.00000 0.00157 0.00158 -1.06151 D44 1.36076 0.00002 0.00000 0.00219 0.00220 1.36296 D45 -3.12312 0.00003 0.00000 0.00119 0.00120 -3.12192 D46 -0.23501 0.00003 0.00000 -0.05436 -0.05436 -0.28937 D47 1.93775 -0.00001 0.00000 -0.05421 -0.05421 1.88354 D48 -2.29426 0.00001 0.00000 -0.05410 -0.05410 -2.34836 D49 3.09305 -0.00000 0.00000 0.00040 0.00041 3.09346 D50 -1.04952 0.00001 0.00000 0.00084 0.00084 -1.04868 D51 1.00797 -0.00003 0.00000 -0.00029 -0.00027 1.00770 D52 0.66421 0.00001 0.00000 0.00034 0.00034 0.66455 D53 2.80482 0.00003 0.00000 0.00077 0.00077 2.80560 D54 -1.42087 -0.00002 0.00000 -0.00035 -0.00034 -1.42121 D55 -1.05399 0.00003 0.00000 0.00085 0.00086 -1.05313 D56 1.08663 0.00004 0.00000 0.00129 0.00129 1.08791 D57 -3.13907 -0.00000 0.00000 0.00016 0.00017 -3.13890 D58 1.80456 -0.00002 0.00000 -0.00017 -0.00017 1.80439 D59 -0.42524 -0.00001 0.00000 -0.00040 -0.00040 -0.42563 D60 -2.43034 -0.00004 0.00000 -0.00108 -0.00108 -2.43141 D61 -0.73099 -0.00005 0.00000 -0.00070 -0.00070 -0.73168 D62 1.44281 -0.00003 0.00000 -0.00023 -0.00023 1.44259 D63 -2.77765 0.00001 0.00000 0.00082 0.00082 -2.77683 D64 0.32983 0.00001 0.00000 0.00404 0.00404 0.33387 D65 -1.78825 0.00000 0.00000 0.00377 0.00377 -1.78448 D66 2.43725 0.00000 0.00000 0.00321 0.00321 2.44047 D67 0.61672 0.00001 0.00000 0.00051 0.00051 0.61723 D68 -2.61365 0.00001 0.00000 0.00080 0.00078 -2.61287 D69 -3.03541 0.00005 0.00000 0.06074 0.06075 -2.97466 D70 2.26717 0.00002 0.00000 0.00384 0.00384 2.27101 D71 -1.90814 -0.00000 0.00000 0.00373 0.00372 -1.90442 D72 0.18644 -0.00000 0.00000 0.00380 0.00380 0.19023 D73 0.74663 -0.00001 0.00000 0.00208 0.00207 0.74870 D74 -1.42818 -0.00003 0.00000 0.00202 0.00201 -1.42617 D75 2.94012 -0.00000 0.00000 0.00216 0.00215 2.94227 Item Value Threshold Converged? Maximum Force 0.000146 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.022952 0.000060 NO RMS Displacement 0.005808 0.000040 NO Predicted change in Energy=-2.186517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038047 0.128786 0.138410 2 6 0 0.070479 -0.295866 1.607831 3 6 0 1.504840 -0.254107 2.145675 4 1 0 1.549904 -0.562948 3.196735 5 1 0 2.160973 -0.922159 1.573532 6 1 0 1.923534 0.757766 2.076774 7 1 0 -0.569102 0.354797 2.221606 8 1 0 -0.332870 -1.312616 1.721571 9 6 0 -1.467086 0.070663 -0.416564 10 1 0 -1.864187 -0.952612 -0.324634 11 1 0 -2.112411 0.709620 0.202973 12 6 0 -1.539370 0.516774 -1.878706 13 6 0 -2.829072 0.525079 -2.536123 14 6 0 -3.966654 1.284852 -1.901298 15 1 0 -4.871577 1.257059 -2.512726 16 1 0 -4.206697 0.910978 -0.902473 17 1 0 -3.631666 2.327451 -1.798072 18 1 0 -2.780460 0.634042 -3.616791 19 1 0 -0.783964 0.000222 -2.484127 20 1 0 0.345955 1.151423 0.016668 21 1 0 0.612981 -0.516947 -0.471095 22 1 0 -1.235555 1.715497 -1.859323 23 8 0 -0.893797 3.126897 -1.745122 24 6 0 -0.794445 3.530481 -3.051584 25 1 0 -1.373260 4.457335 -3.284779 26 1 0 0.248485 3.750439 -3.395110 27 1 0 -1.176719 2.774127 -3.787130 28 35 0 -3.702178 -1.646413 -2.686895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533396 0.000000 3 C 2.560512 1.532453 0.000000 4 H 3.514745 2.187384 1.096422 0.000000 5 H 2.828383 2.182564 1.097339 1.771221 0.000000 6 H 2.828545 2.182627 1.097241 1.771496 1.769683 7 H 2.161667 1.099612 2.162814 2.506655 3.082844 8 H 2.161240 1.099731 2.162750 2.506581 2.528562 9 C 1.534121 2.568389 3.937371 4.749697 4.255466 10 H 2.172239 2.812235 4.235644 4.920152 4.450379 11 H 2.155116 2.783817 4.217508 4.898428 4.775244 12 C 2.544261 3.925294 5.104618 6.039000 5.261275 13 C 3.885872 5.123836 6.427221 7.295540 6.624524 14 C 4.575025 5.577732 6.977366 7.735420 7.381948 15 H 5.627125 6.619251 8.040088 8.783268 8.420408 16 H 4.367254 5.104148 6.578015 7.219032 7.073770 17 H 4.636614 5.673433 6.971462 7.755719 7.448648 18 H 4.677355 6.024056 7.235926 8.161432 7.333415 19 H 2.729583 4.190687 5.170917 6.167357 5.097847 20 H 1.099120 2.168486 2.801999 3.808069 3.165100 21 H 1.101047 2.159888 2.777046 3.785884 2.596339 22 H 2.818265 4.215740 5.237282 6.205950 5.502557 23 O 3.642618 4.887476 5.685327 6.633896 6.061348 24 C 4.724376 6.090909 6.827980 7.829024 7.067687 25 H 5.677795 6.972441 7.744093 8.703916 8.064301 26 H 5.067962 6.436901 6.950908 7.984449 7.083657 27 H 4.868703 6.331347 7.180469 8.206394 7.317064 28 Br 4.955758 5.873805 7.239150 7.960865 7.283703 6 7 8 9 10 6 H 0.000000 7 H 2.529149 0.000000 8 H 3.082857 1.756732 0.000000 9 C 4.264405 2.801259 2.787746 0.000000 10 H 4.799894 3.141640 2.580986 1.101469 0.000000 11 H 4.449978 2.565655 3.092304 1.099335 1.761534 12 C 5.262661 4.216660 4.214773 1.530392 2.163272 13 C 6.627234 5.269958 5.266508 2.560084 2.829357 14 C 7.127215 5.422795 5.751209 3.150639 3.451447 15 H 8.215007 6.460594 6.718063 4.170370 4.326060 16 H 6.817559 4.827143 5.180397 2.906493 3.048642 17 H 6.952596 5.424802 6.043180 3.418634 4.006722 18 H 7.386443 6.249397 6.186945 3.504825 3.767669 19 H 5.357820 4.723962 4.428875 2.178632 2.595802 20 H 2.624454 2.516684 3.072293 2.154727 3.070534 21 H 3.135934 3.067230 2.517043 2.162160 2.519447 22 H 5.137115 4.353120 4.775679 2.200145 3.141537 23 O 5.306319 4.850247 5.660554 3.381463 4.427396 24 C 6.432372 6.159731 6.815545 4.400695 5.355253 25 H 7.300816 6.913593 7.709623 5.241980 6.186356 26 H 6.457817 6.614102 7.221699 5.035442 6.000825 27 H 6.932723 6.505941 6.910813 4.330559 5.133232 28 Br 7.753790 6.157467 5.558618 3.619170 3.072434 11 12 13 14 15 11 H 0.000000 12 C 2.167708 0.000000 13 C 2.837306 1.447618 0.000000 14 C 2.863052 2.546009 1.508095 0.000000 15 H 3.909950 3.471831 2.169832 1.092475 0.000000 16 H 2.376676 2.867588 2.171539 1.093185 1.776162 17 H 2.988259 2.768168 2.106519 1.099948 1.787134 18 H 3.878479 2.138924 1.087235 2.184841 2.445380 19 H 3.080346 1.097269 2.112025 3.481305 4.276569 20 H 2.504689 2.747667 4.121874 4.721758 5.799279 21 H 3.063756 2.771744 4.147034 5.124941 6.115205 22 H 2.456366 1.236776 2.101059 2.765162 3.722601 23 O 3.335164 2.692090 3.337728 3.586080 4.461866 24 C 4.504046 3.318582 3.665768 4.053261 4.699130 25 H 5.172632 4.187201 4.259403 4.324854 4.803754 26 H 5.269404 3.994058 4.540062 5.106662 5.762862 27 H 4.588968 2.978126 3.058350 3.682124 4.192562 28 Br 4.053343 3.163904 2.345298 3.046215 3.134961 16 17 18 19 20 16 H 0.000000 17 H 1.771765 0.000000 18 H 3.078696 2.626771 0.000000 19 H 3.878945 3.741133 2.381313 0.000000 20 H 4.650728 4.527449 4.821222 2.975896 0.000000 21 H 5.045230 5.279062 4.768188 2.504240 1.758600 22 H 3.223429 2.473780 2.577784 1.880554 2.517677 23 O 4.073777 2.852691 3.643757 3.214699 2.922907 24 C 4.808736 3.326920 3.557117 3.575591 4.046554 25 H 5.126441 3.441962 4.087544 4.566637 4.978384 26 H 5.841611 4.430688 4.351504 3.994993 4.290060 27 H 4.579665 3.191024 2.679732 3.089761 4.406879 28 Br 3.158948 4.072661 2.629590 3.356858 5.614670 21 22 23 24 25 21 H 0.000000 22 H 3.213731 0.000000 23 O 4.143805 1.456671 0.000000 24 C 5.002144 2.215904 1.370983 0.000000 25 H 6.050244 3.093310 2.090573 1.117348 0.000000 26 H 5.185876 2.949916 2.101446 1.119863 1.772549 27 H 5.003027 2.200135 2.091479 1.122156 1.767534 28 Br 4.980568 4.251063 5.617689 5.948794 6.560264 26 27 28 26 H 0.000000 27 H 1.771461 0.000000 28 Br 6.725721 5.208611 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 -2.356191 -0.633267 0.269416 2 6 0 -3.236671 -1.662314 -0.449694 3 6 0 -4.636197 -1.793425 0.160675 4 1 0 -5.240711 -2.535660 -0.373919 5 1 0 -4.581333 -2.102956 1.212023 6 1 0 -5.173706 -0.837486 0.125994 7 1 0 -3.324933 -1.386058 -1.510373 8 1 0 -2.737046 -2.641833 -0.431705 9 6 0 -0.945488 -0.508883 -0.320476 10 1 0 -0.435102 -1.484205 -0.281897 11 1 0 -1.029961 -0.245944 -1.384555 12 6 0 -0.101941 0.537901 0.410806 13 6 0 1.252345 0.774237 -0.042684 14 6 0 1.487203 1.113893 -1.493141 15 1 0 2.540046 1.316587 -1.702760 16 1 0 1.142120 0.322646 -2.163886 17 1 0 0.895642 2.016425 -1.706161 18 1 0 1.860444 1.355667 0.645962 19 1 0 -0.140114 0.383547 1.496494 20 1 0 -2.838214 0.354119 0.241365 21 1 0 -2.280324 -0.906451 1.333334 22 1 0 -0.660504 1.615796 0.174662 23 8 0 -1.363372 2.843414 -0.172932 24 6 0 -0.731361 3.791332 0.589698 25 1 0 -0.411142 4.694940 0.015749 26 1 0 -1.342503 4.192851 1.437862 27 1 0 0.211593 3.424107 1.074692 28 35 0 2.573215 -1.142864 0.240942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7713592 0.4034592 0.2849245 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 784.4279755244 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000049 -0.000145 -0.000033 Ang= 0.02 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1745 505. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 2149 2010. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69826727 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008404 0.000035461 -0.000003891 2 6 0.000000977 0.000027975 0.000009768 3 6 -0.000001562 0.000010352 0.000005043 4 1 -0.000005404 0.000026433 0.000010617 5 1 -0.000002338 0.000007593 0.000016126 6 1 -0.000001365 0.000013647 -0.000002207 7 1 -0.000000439 0.000008972 0.000006928 8 1 -0.000003300 0.000010733 -0.000001684 9 6 -0.000023916 0.000021242 -0.000004757 10 1 0.000029858 -0.000008512 -0.000017815 11 1 -0.000035221 -0.000018000 0.000004909 12 6 -0.000055622 -0.000009416 0.000016338 13 6 0.000077829 -0.000020746 -0.000032744 14 6 -0.000047975 -0.000089946 -0.000019377 15 1 -0.000008866 -0.000029362 -0.000004614 16 1 0.000025912 -0.000016078 -0.000031255 17 1 -0.000015484 0.000014237 0.000010972 18 1 -0.000022179 0.000013855 0.000008424 19 1 0.000002987 -0.000019937 -0.000000684 20 1 -0.000002853 0.000014246 -0.000013021 21 1 0.000003686 -0.000004421 0.000018496 22 1 0.000216786 -0.000073896 0.000038576 23 8 -0.000156491 -0.000022429 -0.000045318 24 6 0.000053243 0.000016383 -0.000007596 25 1 -0.000001178 0.000005864 -0.000012468 26 1 0.000006232 -0.000008768 -0.000009894 27 1 -0.000019367 -0.000017431 0.000011216 28 35 -0.000005547 0.000111948 0.000049915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216786 RMS 0.000040153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068314 RMS 0.000017107 Search for a saddle point. Step number 80 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 70 71 72 73 74 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04836 -0.00001 0.00092 0.00179 0.00205 Eigenvalues --- 0.00245 0.00274 0.00355 0.00486 0.00827 Eigenvalues --- 0.01454 0.01825 0.02162 0.02759 0.02784 Eigenvalues --- 0.03218 0.03603 0.03834 0.03967 0.03994 Eigenvalues --- 0.04011 0.04067 0.04204 0.04548 0.04712 Eigenvalues --- 0.04720 0.05070 0.05836 0.06232 0.06684 Eigenvalues --- 0.06860 0.07056 0.07246 0.07305 0.07478 Eigenvalues --- 0.07594 0.08209 0.08624 0.09915 0.10909 Eigenvalues --- 0.11505 0.11832 0.12486 0.12888 0.13441 Eigenvalues --- 0.13550 0.13694 0.14422 0.15226 0.16120 Eigenvalues --- 0.16609 0.18165 0.19940 0.22467 0.22823 Eigenvalues --- 0.26788 0.27337 0.27505 0.27773 0.28406 Eigenvalues --- 0.29398 0.30933 0.31195 0.32104 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33647 0.33700 0.34475 Eigenvalues --- 0.35183 0.37813 0.40623 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70981 0.46349 0.40325 -0.11895 -0.10818 A35 D61 D63 R26 D52 1 -0.09135 -0.08268 -0.07582 0.06321 -0.06184 RFO step: Lambda0=3.528678089D-09 Lambda=-2.06947981D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01786650 RMS(Int)= 0.09115297 Iteration 2 RMS(Cart)= 0.00472311 RMS(Int)= 0.06033684 Iteration 3 RMS(Cart)= 0.00512282 RMS(Int)= 0.02880813 Iteration 4 RMS(Cart)= 0.00474202 RMS(Int)= 0.00124448 Iteration 5 RMS(Cart)= 0.00078192 RMS(Int)= 0.00122384 Iteration 6 RMS(Cart)= 0.00000386 RMS(Int)= 0.00122384 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 -0.00001 0.00000 -0.00024 -0.00024 2.89746 R2 2.89907 -0.00001 0.00000 0.00040 0.00040 2.89947 R3 2.07704 0.00001 0.00000 0.00021 0.00021 2.07725 R4 2.08068 0.00000 0.00000 0.00014 0.00014 2.08082 R5 2.89592 -0.00000 0.00000 0.00007 0.00007 2.89598 R6 2.07796 -0.00000 0.00000 -0.00007 -0.00007 2.07789 R7 2.07819 -0.00000 0.00000 0.00005 0.00005 2.07824 R8 2.07194 -0.00000 0.00000 -0.00002 -0.00002 2.07191 R9 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 -0.00000 0.00000 0.00007 0.00007 2.07356 R11 2.08147 -0.00000 0.00000 -0.00011 -0.00011 2.08136 R12 2.07744 0.00001 0.00000 0.00009 0.00009 2.07753 R13 2.89202 -0.00005 0.00000 -0.00055 -0.00055 2.89148 R14 2.73560 -0.00000 0.00000 -0.00157 -0.00079 2.73481 R15 2.07354 0.00001 0.00000 0.00046 0.00046 2.07400 R16 2.33717 -0.00004 0.00000 0.00371 0.00457 2.34174 R17 2.84989 0.00003 0.00000 0.00298 0.00196 2.85184 R18 2.05458 -0.00001 0.00000 -0.00034 -0.00034 2.05424 R19 4.43197 -0.00006 0.00000 -0.00221 -0.00224 4.42973 R20 2.06448 0.00001 0.00000 0.00025 0.00025 2.06472 R21 2.06582 -0.00001 0.00000 -0.00087 -0.00080 2.06501 R22 2.07860 0.00003 0.00000 0.00185 0.00089 2.07949 R23 5.96955 -0.00007 0.00000 -0.01754 -0.01744 5.95211 R24 6.03016 0.00001 0.00000 -0.08414 -0.08361 5.94655 R25 2.75271 -0.00003 0.00000 -0.00748 -0.00655 2.74616 R26 2.59078 -0.00001 0.00000 -0.00053 -0.00149 2.58929 R27 2.11148 0.00001 0.00000 -0.00082 -0.00082 2.11066 R28 2.11624 0.00001 0.00000 0.00032 0.00032 2.11655 R29 2.12057 0.00000 0.00000 -0.00035 -0.00182 2.11875 A1 1.98460 0.00002 0.00000 0.00176 0.00176 1.98636 A2 1.91674 -0.00000 0.00000 -0.00054 -0.00054 1.91620 A3 1.90309 -0.00001 0.00000 -0.00079 -0.00078 1.90230 A4 1.89718 -0.00001 0.00000 0.00023 0.00023 1.89742 A5 1.90530 -0.00001 0.00000 -0.00072 -0.00072 1.90459 A6 1.85227 0.00000 0.00000 -0.00008 -0.00008 1.85219 A7 1.97689 -0.00000 0.00000 -0.00072 -0.00072 1.97617 A8 1.90694 0.00000 0.00000 0.00049 0.00049 1.90743 A9 1.90624 -0.00000 0.00000 -0.00014 -0.00014 1.90610 A10 1.90963 0.00000 0.00000 0.00041 0.00041 1.91004 A11 1.90942 0.00000 0.00000 -0.00018 -0.00018 1.90924 A12 1.85044 0.00000 0.00000 0.00021 0.00021 1.85064 A13 1.94684 -0.00000 0.00000 0.00023 0.00023 1.94707 A14 1.93914 -0.00000 0.00000 -0.00021 -0.00021 1.93893 A15 1.93934 0.00000 0.00000 0.00008 0.00008 1.93942 A16 1.87943 0.00000 0.00000 0.00006 0.00006 1.87950 A17 1.87998 -0.00000 0.00000 -0.00008 -0.00008 1.87989 A18 1.87604 -0.00000 0.00000 -0.00009 -0.00009 1.87595 A19 1.91860 0.00002 0.00000 -0.00016 -0.00017 1.91843 A20 1.89749 0.00002 0.00000 0.00171 0.00171 1.89921 A21 1.95905 -0.00007 0.00000 -0.00333 -0.00333 1.95572 A22 1.85594 -0.00001 0.00000 0.00047 0.00047 1.85641 A23 1.91083 0.00002 0.00000 0.00078 0.00078 1.91161 A24 1.91907 0.00001 0.00000 0.00074 0.00074 1.91981 A25 2.06876 -0.00000 0.00000 0.00247 0.00101 2.06977 A26 1.93628 0.00000 0.00000 -0.00287 -0.00192 1.93436 A27 1.82963 -0.00001 0.00000 -0.00231 -0.00585 1.82378 A28 1.94494 0.00002 0.00000 0.00073 0.00017 1.94510 A29 1.79303 -0.00001 0.00000 -0.00528 -0.00048 1.79255 A30 1.87110 0.00001 0.00000 0.00778 0.00779 1.87889 A31 2.07574 0.00000 0.00000 0.00132 0.00208 2.07782 A32 1.99559 0.00002 0.00000 0.00333 0.00413 1.99972 A33 1.93430 0.00002 0.00000 -0.00043 -0.00182 1.93248 A34 1.98410 -0.00002 0.00000 -0.00591 -0.00686 1.97724 A35 1.78514 -0.00003 0.00000 -0.00035 -0.00006 1.78508 A36 1.61635 0.00001 0.00000 0.00209 0.00222 1.61857 A37 1.95672 -0.00000 0.00000 -0.00227 -0.00148 1.95523 A38 1.95837 0.00002 0.00000 0.00087 0.00053 1.95890 A39 1.86221 0.00000 0.00000 0.00081 -0.00101 1.86120 A40 1.89735 -0.00000 0.00000 -0.00028 -0.00042 1.89692 A41 1.90594 0.00001 0.00000 0.00055 -0.00048 1.90545 A42 1.88105 -0.00003 0.00000 0.00044 0.00303 1.88408 A43 1.29292 -0.00002 0.00000 0.00767 0.00759 1.30051 A44 1.88439 0.00000 0.00000 0.00739 0.00201 1.88641 A45 3.07789 -0.00002 0.00000 -0.02049 -0.02129 3.05660 A46 1.80033 0.00003 0.00000 0.00475 0.00996 1.81028 A47 1.98836 0.00001 0.00000 -0.00318 -0.00334 1.98502 A48 2.00163 0.00002 0.00000 0.00144 0.00078 2.00242 A49 1.98398 -0.00005 0.00000 -0.00255 -0.00088 1.98310 A50 1.82915 -0.00000 0.00000 0.00120 0.00123 1.83037 A51 1.81918 0.00001 0.00000 0.00178 0.00012 1.81930 A52 1.82200 0.00002 0.00000 0.00193 0.00258 1.82458 A53 1.51862 0.00001 0.00000 -0.00782 -0.00846 1.51016 A54 0.75768 0.00002 0.00000 0.00337 0.00306 0.76074 D1 3.12656 -0.00001 0.00000 -0.01859 -0.01859 3.10797 D2 -1.02309 -0.00001 0.00000 -0.01821 -0.01821 -1.04130 D3 0.99380 -0.00001 0.00000 -0.01777 -0.01777 0.97603 D4 -1.02662 -0.00001 0.00000 -0.01745 -0.01745 -1.04407 D5 1.10692 -0.00000 0.00000 -0.01707 -0.01707 1.08985 D6 3.12381 -0.00000 0.00000 -0.01663 -0.01663 3.10718 D7 0.99614 -0.00001 0.00000 -0.01829 -0.01829 0.97784 D8 3.12967 -0.00001 0.00000 -0.01791 -0.01791 3.11177 D9 -1.13662 -0.00001 0.00000 -0.01747 -0.01747 -1.15409 D10 -1.02234 -0.00002 0.00000 -0.00037 -0.00037 -1.02271 D11 1.00268 -0.00000 0.00000 0.00107 0.00107 1.00375 D12 3.12960 -0.00001 0.00000 0.00102 0.00102 3.13062 D13 3.12005 -0.00002 0.00000 -0.00106 -0.00106 3.11899 D14 -1.13812 -0.00000 0.00000 0.00038 0.00038 -1.13773 D15 0.98880 -0.00001 0.00000 0.00033 0.00033 0.98913 D16 1.10686 -0.00002 0.00000 -0.00071 -0.00071 1.10615 D17 3.13187 -0.00000 0.00000 0.00073 0.00073 3.13261 D18 -1.02439 -0.00001 0.00000 0.00069 0.00068 -1.02371 D19 -3.14114 -0.00000 0.00000 -0.01234 -0.01234 3.12971 D20 -1.04391 -0.00000 0.00000 -0.01225 -0.01225 -1.05616 D21 1.04400 -0.00000 0.00000 -0.01244 -0.01244 1.03155 D22 1.01001 -0.00000 0.00000 -0.01277 -0.01277 0.99724 D23 3.10723 -0.00001 0.00000 -0.01268 -0.01268 3.09456 D24 -1.08804 -0.00001 0.00000 -0.01287 -0.01287 -1.10092 D25 -1.01015 -0.00001 0.00000 -0.01314 -0.01314 -1.02329 D26 1.08708 -0.00001 0.00000 -0.01305 -0.01305 1.07402 D27 -3.10820 -0.00001 0.00000 -0.01325 -0.01325 -3.12145 D28 -3.13289 0.00003 0.00000 0.01287 0.01154 -3.12135 D29 0.86736 0.00001 0.00000 0.01239 0.01231 0.87967 D30 -1.14679 0.00001 0.00000 0.00591 0.00731 -1.13947 D31 1.01464 0.00004 0.00000 0.01478 0.01345 1.02808 D32 -1.26830 0.00001 0.00000 0.01430 0.01423 -1.25408 D33 3.00074 0.00001 0.00000 0.00782 0.00923 3.00996 D34 -1.01832 0.00003 0.00000 0.01334 0.01200 -1.00632 D35 2.98193 0.00001 0.00000 0.01285 0.01278 2.99471 D36 0.96778 0.00001 0.00000 0.00637 0.00778 0.97556 D37 0.94442 -0.00003 0.00000 -0.00304 -0.00279 0.94164 D38 -2.91430 -0.00003 0.00000 -0.00709 -0.00641 -2.92071 D39 -1.11599 0.00000 0.00000 -0.00316 -0.00270 -1.11870 D40 -3.05972 -0.00001 0.00000 -0.00417 -0.00451 -3.06423 D41 -0.63526 -0.00001 0.00000 -0.00822 -0.00813 -0.64339 D42 1.16304 0.00002 0.00000 -0.00429 -0.00442 1.15862 D43 -1.06151 -0.00000 0.00000 0.00232 0.00432 -1.05719 D44 1.36296 -0.00000 0.00000 -0.00173 0.00070 1.36365 D45 -3.12192 0.00003 0.00000 0.00219 0.00441 -3.11752 D46 -0.28937 -0.00001 0.00000 -0.73219 -0.73176 -1.02113 D47 1.88354 -0.00002 0.00000 -0.73297 -0.73350 1.15004 D48 -2.34836 -0.00000 0.00000 -0.73138 -0.73028 -3.07863 D49 3.09346 0.00001 0.00000 -0.01344 -0.01206 3.08141 D50 -1.04868 0.00002 0.00000 -0.01485 -0.01332 -1.06200 D51 1.00770 -0.00000 0.00000 -0.01333 -0.00998 0.99772 D52 0.66455 -0.00000 0.00000 -0.01297 -0.01267 0.65188 D53 2.80560 0.00001 0.00000 -0.01438 -0.01394 2.79166 D54 -1.42121 -0.00001 0.00000 -0.01286 -0.01059 -1.43180 D55 -1.05313 0.00001 0.00000 -0.01347 -0.01320 -1.06633 D56 1.08791 0.00002 0.00000 -0.01488 -0.01446 1.07345 D57 -3.13890 -0.00000 0.00000 -0.01336 -0.01112 3.13317 D58 1.80439 -0.00000 0.00000 0.00530 0.00533 1.80972 D59 -0.42563 0.00001 0.00000 0.00417 0.00389 -0.42174 D60 -2.43141 0.00002 0.00000 0.00979 0.01041 -2.42100 D61 -0.73168 -0.00002 0.00000 0.00671 0.00662 -0.72507 D62 1.44259 -0.00001 0.00000 0.00420 0.00477 1.44736 D63 -2.77683 -0.00001 0.00000 0.00496 0.00565 -2.77118 D64 0.33387 -0.00001 0.00000 0.02777 0.02902 0.36289 D65 -1.78448 -0.00001 0.00000 0.02970 0.03167 -1.75281 D66 2.44047 -0.00000 0.00000 0.02948 0.03073 2.47120 D67 0.61723 0.00001 0.00000 -0.00699 -0.00681 0.61041 D68 -2.61287 0.00001 0.00000 -0.00623 -0.01194 -2.62482 D69 -2.97466 -0.00002 0.00000 0.70772 0.70783 -2.26683 D70 2.27101 0.00001 0.00000 0.06264 0.06439 2.33539 D71 -1.90442 0.00002 0.00000 0.06287 0.06400 -1.84042 D72 0.19023 0.00003 0.00000 0.06459 0.06739 0.25762 D73 0.74870 -0.00001 0.00000 -0.02983 -0.02929 0.71941 D74 -1.42617 0.00000 0.00000 -0.02555 -0.02466 -1.45084 D75 2.94227 -0.00001 0.00000 -0.02821 -0.02698 2.91529 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.099752 0.000060 NO RMS Displacement 0.018888 0.000040 NO Predicted change in Energy=-1.982716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036538 0.129825 0.145041 2 6 0 0.071899 -0.289647 1.615823 3 6 0 1.509327 -0.265952 2.146634 4 1 0 1.553823 -0.558498 3.202356 5 1 0 2.150082 -0.955288 1.582368 6 1 0 1.946549 0.736669 2.059382 7 1 0 -0.555765 0.372481 2.229573 8 1 0 -0.344958 -1.300270 1.735585 9 6 0 -1.464115 0.066019 -0.413641 10 1 0 -1.858270 -0.958173 -0.319985 11 1 0 -2.114164 0.705444 0.200537 12 6 0 -1.528476 0.506937 -1.877426 13 6 0 -2.815388 0.525442 -2.539164 14 6 0 -3.951264 1.295491 -1.911242 15 1 0 -4.848796 1.282587 -2.534183 16 1 0 -4.208455 0.917296 -0.918799 17 1 0 -3.604071 2.333657 -1.799056 18 1 0 -2.766694 0.635954 -3.619493 19 1 0 -0.776259 -0.020935 -2.477473 20 1 0 0.345441 1.153028 0.020714 21 1 0 0.617286 -0.516400 -0.461076 22 1 0 -1.216703 1.706047 -1.854158 23 8 0 -0.946583 3.130171 -1.750678 24 6 0 -0.826456 3.533780 -3.054555 25 1 0 -1.391018 4.468385 -3.289659 26 1 0 0.223137 3.740829 -3.386152 27 1 0 -1.212754 2.784844 -3.794113 28 35 0 -3.702785 -1.639105 -2.687938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533270 0.000000 3 C 2.559826 1.532488 0.000000 4 H 3.514287 2.187571 1.096409 0.000000 5 H 2.832788 2.182439 1.097336 1.771250 0.000000 6 H 2.822339 2.182747 1.097281 1.771463 1.769657 7 H 2.161886 1.099574 2.163118 2.502676 3.082767 8 H 2.161047 1.099759 2.162671 2.511376 2.523433 9 C 1.534331 2.569935 3.937838 4.751148 4.253180 10 H 2.172257 2.814220 4.231323 4.920265 4.436874 11 H 2.156605 2.787851 4.226179 4.905364 4.780301 12 C 2.541351 3.924097 5.100848 6.036547 5.257382 13 C 3.883746 5.124912 6.425431 7.295889 6.620838 14 C 4.572981 5.580205 6.980151 7.739001 7.382259 15 H 5.627160 6.626289 8.045728 8.791530 8.422492 16 H 4.376843 5.118833 6.594693 7.236417 7.084730 17 H 4.622086 5.661792 6.962275 7.744841 7.440529 18 H 4.677781 6.026847 7.235054 8.162794 7.332537 19 H 2.729010 4.188872 5.163942 6.162687 5.091051 20 H 1.099231 2.168066 2.808499 3.809508 3.184413 21 H 1.101122 2.159253 2.767419 3.781482 2.591862 22 H 2.806076 4.205242 5.227461 6.194539 5.497968 23 O 3.663878 4.905689 5.723127 6.662646 6.114696 24 C 4.737962 6.102300 6.851730 7.846107 7.107219 25 H 5.696918 6.988759 7.770407 8.722838 8.105077 26 H 5.057281 6.425524 6.951279 7.978932 7.103014 27 H 4.893827 6.353758 7.211764 8.233010 7.362323 28 Br 4.959460 5.881465 7.240493 7.968387 7.277305 6 7 8 9 10 6 H 0.000000 7 H 2.534398 0.000000 8 H 3.083013 1.756860 0.000000 9 C 4.265940 2.811690 2.781804 0.000000 10 H 4.796929 3.157120 2.575367 1.101408 0.000000 11 H 4.466057 2.580011 3.083724 1.099383 1.761831 12 C 5.256142 4.222758 4.209579 1.530103 2.163546 13 C 6.623239 5.279219 5.264004 2.560246 2.835832 14 C 7.131784 5.433941 5.748284 3.152827 3.462906 15 H 8.220437 6.477019 6.722100 4.175261 4.343607 16 H 6.840049 4.852959 5.185553 2.917406 3.065833 17 H 6.946028 5.419247 6.026685 3.411887 4.008942 18 H 7.380680 6.258530 6.187942 3.506997 3.775345 19 H 5.345157 4.728601 4.424090 2.177179 2.589192 20 H 2.625466 2.510076 3.071824 2.155167 3.070763 21 H 3.112849 3.066879 2.523030 2.161872 2.518620 22 H 5.124612 4.346504 4.762786 2.196814 3.140599 23 O 5.349357 4.857982 5.669637 3.382976 4.426354 24 C 6.454900 6.163529 6.822412 4.405269 5.359118 25 H 7.326479 6.923583 7.721703 5.259053 6.203613 26 H 6.453600 6.594605 7.208855 5.018651 5.984501 27 H 6.959858 6.521957 6.929559 4.345432 5.147468 28 Br 7.752182 6.175121 5.563934 3.618220 3.077840 11 12 13 14 15 11 H 0.000000 12 C 2.168032 0.000000 13 C 2.833740 1.447199 0.000000 14 C 2.860542 2.548110 1.509130 0.000000 15 H 3.910243 3.472390 2.169802 1.092605 0.000000 16 H 2.384083 2.875700 2.172503 1.092759 1.775652 17 H 2.978133 2.766071 2.106994 1.100418 1.787317 18 H 3.875984 2.141175 1.087057 2.180898 2.435402 19 H 3.080479 1.097513 2.111962 3.483425 4.276441 20 H 2.506456 2.744436 4.115541 4.713218 5.790024 21 H 3.064547 2.767229 4.145738 5.124215 6.116550 22 H 2.455283 1.239197 2.102108 2.765798 3.719389 23 O 3.324121 2.689985 3.301326 3.524193 4.388019 24 C 4.500366 3.322686 3.643017 4.010178 4.638737 25 H 5.183062 4.207893 4.258975 4.303736 4.761962 26 H 5.247939 3.975230 4.504302 5.057733 5.700291 27 H 4.592784 2.993699 3.041090 3.641814 4.130981 28 Br 4.045234 3.160703 2.344114 3.045792 3.142175 16 17 18 19 20 16 H 0.000000 17 H 1.773756 0.000000 18 H 3.074342 2.626288 0.000000 19 H 3.884548 3.741775 2.386954 0.000000 20 H 4.655773 4.506006 4.817038 2.979486 0.000000 21 H 5.054975 5.266201 4.770204 2.500662 1.758696 22 H 3.232276 2.469101 2.581469 1.888115 2.502253 23 O 4.028479 2.774710 3.609209 3.238319 2.952330 24 C 4.779681 3.275930 3.532856 3.601602 4.061847 25 H 5.115580 3.417098 4.085193 4.603430 4.996544 26 H 5.805099 4.375675 4.316687 3.996918 4.280001 27 H 4.552954 3.146779 2.657621 3.129931 4.432121 28 Br 3.149721 4.072186 2.630580 3.350720 5.614350 21 22 23 24 25 21 H 0.000000 22 H 3.200541 0.000000 23 O 4.172079 1.453204 0.000000 24 C 5.021402 2.221227 1.370192 0.000000 25 H 6.073076 3.117941 2.087296 1.116912 0.000000 26 H 5.180291 2.925830 2.101410 1.120032 1.773175 27 H 5.035514 2.219739 2.089431 1.121194 1.766510 28 Br 4.988225 4.250392 5.587584 5.930127 6.558030 26 27 28 26 H 0.000000 27 H 1.772603 0.000000 28 Br 6.696570 5.195691 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 -2.369748 -0.613553 0.267794 2 6 0 -3.263976 -1.625790 -0.457911 3 6 0 -4.657279 -1.757945 0.166399 4 1 0 -5.276944 -2.478655 -0.380141 5 1 0 -4.592703 -2.096354 1.208251 6 1 0 -5.184318 -0.795525 0.164449 7 1 0 -3.362146 -1.332689 -1.513145 8 1 0 -2.770205 -2.608468 -0.460267 9 6 0 -0.955697 -0.504742 -0.317692 10 1 0 -0.458626 -1.486994 -0.283035 11 1 0 -1.031810 -0.233436 -1.380350 12 6 0 -0.103764 0.526100 0.425806 13 6 0 1.250475 0.761422 -0.027014 14 6 0 1.487778 1.117706 -1.474158 15 1 0 2.540417 1.329027 -1.676837 16 1 0 1.151332 0.331278 -2.154199 17 1 0 0.892155 2.020207 -1.678223 18 1 0 1.864750 1.334398 0.662955 19 1 0 -0.140499 0.354385 1.509181 20 1 0 -2.838365 0.380523 0.244991 21 1 0 -2.299695 -0.894278 1.330223 22 1 0 -0.659514 1.610026 0.198086 23 8 0 -1.293792 2.858842 -0.189147 24 6 0 -0.667830 3.796457 0.589618 25 1 0 -0.349946 4.707879 0.027699 26 1 0 -1.282800 4.184000 1.441730 27 1 0 0.275236 3.425204 1.069069 28 35 0 2.558693 -1.166263 0.232734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7703731 0.4047580 0.2851818 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 784.9254106558 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.001349 -0.000360 0.005476 Ang= -0.65 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= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 167. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1443 479. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2146 1994. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69818348 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050550 -0.000122244 0.000022463 2 6 -0.000022956 0.000004996 0.000044322 3 6 -0.000002783 0.000052544 0.000037758 4 1 -0.000008210 -0.000010143 0.000006614 5 1 0.000000005 0.000045986 -0.000001440 6 1 -0.000027506 0.000023066 0.000043612 7 1 -0.000037472 0.000005492 -0.000019483 8 1 0.000028127 0.000020688 0.000036953 9 6 0.000073268 -0.000213489 0.000001250 10 1 -0.000029526 -0.000046624 0.000092336 11 1 0.000038704 -0.000003233 -0.000008721 12 6 0.000713737 -0.000097410 0.000349764 13 6 -0.001000735 0.000552849 0.000171983 14 6 0.000320248 0.000112680 -0.000306156 15 1 -0.000035178 -0.000195130 0.000041109 16 1 0.000035275 0.000054701 0.000324364 17 1 0.000162993 -0.000388929 0.000086964 18 1 0.000591477 -0.000369972 -0.000158527 19 1 -0.000025259 0.000275455 -0.000038405 20 1 0.000110294 -0.000058452 0.000112901 21 1 -0.000053902 0.000029515 -0.000013462 22 1 -0.001735677 0.000279665 -0.001284745 23 8 0.001095863 0.000254910 0.001235480 24 6 -0.000122167 0.000054036 0.000012963 25 1 0.000051456 0.000066126 -0.000060620 26 1 -0.000063979 0.000033249 -0.000200867 27 1 0.000078255 -0.000348106 -0.000468446 28 35 -0.000083804 -0.000012226 -0.000059964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735677 RMS 0.000365296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896720 RMS 0.000181574 Search for a saddle point. Step number 81 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04828 0.00005 0.00092 0.00180 0.00210 Eigenvalues --- 0.00251 0.00274 0.00356 0.00478 0.00824 Eigenvalues --- 0.01459 0.01918 0.02157 0.02700 0.02863 Eigenvalues --- 0.03210 0.03582 0.03812 0.03959 0.03967 Eigenvalues --- 0.03994 0.04047 0.04130 0.04399 0.04712 Eigenvalues --- 0.04720 0.04981 0.05813 0.05873 0.06581 Eigenvalues --- 0.06881 0.06994 0.07144 0.07308 0.07491 Eigenvalues --- 0.07597 0.08210 0.08541 0.09906 0.10904 Eigenvalues --- 0.11498 0.11833 0.12486 0.12951 0.13461 Eigenvalues --- 0.13562 0.13919 0.14448 0.15202 0.16120 Eigenvalues --- 0.16617 0.18325 0.19940 0.22487 0.22836 Eigenvalues --- 0.26769 0.27336 0.27496 0.27773 0.28404 Eigenvalues --- 0.29396 0.30933 0.31215 0.32103 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33302 0.33326 Eigenvalues --- 0.33463 0.33515 0.33642 0.33700 0.34475 Eigenvalues --- 0.35183 0.37988 0.40578 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70963 0.46329 0.40391 -0.12009 -0.10774 A35 D61 D63 R26 D52 1 -0.09103 -0.08213 -0.07427 0.06412 -0.06176 RFO step: Lambda0=8.463989316D-07 Lambda=-1.52687062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759378 RMS(Int)= 0.00433674 Iteration 2 RMS(Cart)= 0.00779514 RMS(Int)= 0.00048360 Iteration 3 RMS(Cart)= 0.00072478 RMS(Int)= 0.00028279 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00028278 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89746 0.00008 0.00000 0.00035 0.00035 2.89782 R2 2.89947 0.00004 0.00000 -0.00020 -0.00020 2.89927 R3 2.07725 -0.00003 0.00000 -0.00009 -0.00009 2.07715 R4 2.08082 -0.00004 0.00000 -0.00022 -0.00022 2.08060 R5 2.89598 -0.00000 0.00000 -0.00009 -0.00009 2.89589 R6 2.07789 0.00000 0.00000 0.00006 0.00006 2.07796 R7 2.07824 -0.00002 0.00000 -0.00010 -0.00010 2.07814 R8 2.07191 0.00001 0.00000 0.00002 0.00002 2.07193 R9 2.07366 -0.00002 0.00000 -0.00003 -0.00003 2.07363 R10 2.07356 0.00000 0.00000 -0.00006 -0.00006 2.07350 R11 2.08136 0.00006 0.00000 0.00010 0.00010 2.08146 R12 2.07753 -0.00003 0.00000 -0.00018 -0.00018 2.07735 R13 2.89148 0.00038 0.00000 0.00058 0.00058 2.89205 R14 2.73481 0.00003 0.00000 -0.00147 -0.00134 2.73347 R15 2.07400 -0.00013 0.00000 -0.00049 -0.00049 2.07351 R16 2.34174 0.00012 0.00000 -0.00188 -0.00157 2.34017 R17 2.85184 -0.00042 0.00000 -0.00335 -0.00357 2.84827 R18 2.05424 0.00015 0.00000 0.00019 0.00019 2.05443 R19 4.42973 0.00004 0.00000 0.01271 0.01272 4.44245 R20 2.06472 0.00001 0.00000 -0.00027 -0.00027 2.06446 R21 2.06501 0.00016 0.00000 0.00085 0.00087 2.06588 R22 2.07949 -0.00024 0.00000 0.00008 -0.00024 2.07925 R23 5.95211 0.00001 0.00000 0.01743 0.01742 5.96953 R24 5.94655 0.00004 0.00000 0.01144 0.01151 5.95806 R25 2.74616 0.00027 0.00000 0.00344 0.00375 2.74991 R26 2.58929 0.00047 0.00000 0.00163 0.00152 2.59081 R27 2.11066 0.00005 0.00000 0.00028 0.00028 2.11094 R28 2.11655 -0.00000 0.00000 -0.00047 -0.00047 2.11609 R29 2.11875 0.00049 0.00000 0.00284 0.00249 2.12124 A1 1.98636 -0.00021 0.00000 -0.00213 -0.00213 1.98423 A2 1.91620 -0.00005 0.00000 -0.00048 -0.00048 1.91572 A3 1.90230 0.00011 0.00000 0.00124 0.00124 1.90354 A4 1.89742 0.00014 0.00000 0.00051 0.00051 1.89792 A5 1.90459 0.00007 0.00000 0.00146 0.00146 1.90605 A6 1.85219 -0.00004 0.00000 -0.00048 -0.00048 1.85171 A7 1.97617 0.00009 0.00000 0.00093 0.00093 1.97709 A8 1.90743 -0.00002 0.00000 -0.00078 -0.00078 1.90665 A9 1.90610 -0.00003 0.00000 0.00020 0.00020 1.90630 A10 1.91004 -0.00006 0.00000 -0.00068 -0.00068 1.90936 A11 1.90924 0.00000 0.00000 0.00047 0.00047 1.90971 A12 1.85064 0.00001 0.00000 -0.00022 -0.00022 1.85043 A13 1.94707 -0.00001 0.00000 -0.00034 -0.00034 1.94674 A14 1.93893 0.00002 0.00000 0.00049 0.00049 1.93942 A15 1.93942 -0.00002 0.00000 -0.00027 -0.00027 1.93914 A16 1.87950 0.00000 0.00000 0.00001 0.00001 1.87951 A17 1.87989 0.00000 0.00000 -0.00001 -0.00001 1.87988 A18 1.87595 0.00000 0.00000 0.00013 0.00013 1.87608 A19 1.91843 -0.00020 0.00000 0.00034 0.00034 1.91877 A20 1.89921 -0.00024 0.00000 -0.00248 -0.00248 1.89673 A21 1.95572 0.00067 0.00000 0.00417 0.00417 1.95989 A22 1.85641 0.00009 0.00000 -0.00076 -0.00076 1.85565 A23 1.91161 -0.00015 0.00000 -0.00044 -0.00044 1.91117 A24 1.91981 -0.00020 0.00000 -0.00111 -0.00110 1.91871 A25 2.06977 -0.00039 0.00000 -0.00011 -0.00054 2.06923 A26 1.93436 0.00018 0.00000 0.00205 0.00230 1.93666 A27 1.82378 0.00022 0.00000 0.00633 0.00560 1.82938 A28 1.94510 0.00007 0.00000 0.00105 0.00094 1.94604 A29 1.79255 0.00011 0.00000 -0.00293 -0.00174 1.79081 A30 1.87889 -0.00018 0.00000 -0.00752 -0.00765 1.87124 A31 2.07782 -0.00015 0.00000 -0.00261 -0.00245 2.07537 A32 1.99972 -0.00024 0.00000 -0.00384 -0.00370 1.99602 A33 1.93248 0.00012 0.00000 0.00262 0.00232 1.93480 A34 1.97724 0.00039 0.00000 0.00922 0.00907 1.98631 A35 1.78508 -0.00001 0.00000 -0.00062 -0.00059 1.78449 A36 1.61857 -0.00007 0.00000 -0.00535 -0.00532 1.61325 A37 1.95523 0.00002 0.00000 0.00171 0.00186 1.95709 A38 1.95890 0.00011 0.00000 -0.00057 -0.00064 1.95826 A39 1.86120 -0.00026 0.00000 -0.00146 -0.00174 1.85946 A40 1.89692 -0.00007 0.00000 0.00020 0.00018 1.89711 A41 1.90545 0.00012 0.00000 0.00312 0.00290 1.90836 A42 1.88408 0.00009 0.00000 -0.00309 -0.00265 1.88143 A43 1.30051 -0.00014 0.00000 -0.00430 -0.00432 1.29619 A44 1.88641 -0.00025 0.00000 -0.01272 -0.01356 1.87285 A45 3.05660 0.00090 0.00000 0.02872 0.02885 3.08545 A46 1.81028 -0.00055 0.00000 -0.01287 -0.01175 1.79853 A47 1.98502 -0.00015 0.00000 0.00170 0.00184 1.98685 A48 2.00242 0.00019 0.00000 -0.00012 -0.00038 2.00203 A49 1.98310 0.00034 0.00000 0.00106 0.00132 1.98443 A50 1.83037 -0.00010 0.00000 -0.00078 -0.00078 1.82960 A51 1.81930 0.00003 0.00000 0.00054 0.00008 1.81938 A52 1.82458 -0.00036 0.00000 -0.00277 -0.00247 1.82211 A53 1.51016 0.00034 0.00000 0.00149 0.00080 1.51096 A54 0.76074 -0.00003 0.00000 -0.00340 -0.00346 0.75728 D1 3.10797 0.00009 0.00000 0.02304 0.02304 3.13101 D2 -1.04130 0.00006 0.00000 0.02223 0.02223 -1.01907 D3 0.97603 0.00005 0.00000 0.02165 0.02165 0.99768 D4 -1.04407 0.00008 0.00000 0.02185 0.02185 -1.02222 D5 1.08985 0.00005 0.00000 0.02104 0.02104 1.11089 D6 3.10718 0.00004 0.00000 0.02046 0.02046 3.12764 D7 0.97784 0.00007 0.00000 0.02171 0.02171 0.99955 D8 3.11177 0.00004 0.00000 0.02090 0.02090 3.13267 D9 -1.15409 0.00002 0.00000 0.02032 0.02032 -1.13377 D10 -1.02271 0.00004 0.00000 -0.00109 -0.00109 -1.02380 D11 1.00375 -0.00010 0.00000 -0.00323 -0.00323 1.00052 D12 3.13062 -0.00008 0.00000 -0.00361 -0.00361 3.12700 D13 3.11899 0.00015 0.00000 0.00061 0.00061 3.11960 D14 -1.13773 0.00001 0.00000 -0.00153 -0.00153 -1.13926 D15 0.98913 0.00003 0.00000 -0.00191 -0.00191 0.98722 D16 1.10615 0.00009 0.00000 0.00012 0.00012 1.10626 D17 3.13261 -0.00005 0.00000 -0.00202 -0.00202 3.13059 D18 -1.02371 -0.00003 0.00000 -0.00240 -0.00240 -1.02611 D19 3.12971 0.00000 0.00000 0.01079 0.01079 3.14050 D20 -1.05616 0.00001 0.00000 0.01091 0.01091 -1.04525 D21 1.03155 0.00002 0.00000 0.01122 0.01122 1.04277 D22 0.99724 0.00001 0.00000 0.01165 0.01165 1.00889 D23 3.09456 0.00002 0.00000 0.01177 0.01177 3.10633 D24 -1.10092 0.00003 0.00000 0.01208 0.01208 -1.08884 D25 -1.02329 0.00003 0.00000 0.01203 0.01203 -1.01126 D26 1.07402 0.00004 0.00000 0.01215 0.01215 1.08617 D27 -3.12145 0.00005 0.00000 0.01246 0.01246 -3.10899 D28 -3.12135 -0.00001 0.00000 0.01491 0.01455 -3.10680 D29 0.87967 0.00007 0.00000 0.01130 0.01126 0.89093 D30 -1.13947 0.00008 0.00000 0.01566 0.01605 -1.12342 D31 1.02808 -0.00010 0.00000 0.01197 0.01162 1.03970 D32 -1.25408 -0.00001 0.00000 0.00836 0.00832 -1.24575 D33 3.00996 -0.00001 0.00000 0.01273 0.01312 3.02308 D34 -1.00632 -0.00001 0.00000 0.01378 0.01343 -0.99289 D35 2.99471 0.00008 0.00000 0.01017 0.01013 3.00484 D36 0.97556 0.00008 0.00000 0.01454 0.01493 0.99049 D37 0.94164 0.00011 0.00000 0.00361 0.00359 0.94523 D38 -2.92071 0.00026 0.00000 0.01106 0.01118 -2.90953 D39 -1.11870 0.00012 0.00000 0.00417 0.00423 -1.11446 D40 -3.06423 0.00007 0.00000 0.00769 0.00751 -3.05672 D41 -0.64339 0.00022 0.00000 0.01513 0.01510 -0.62829 D42 1.15862 0.00008 0.00000 0.00824 0.00815 1.16678 D43 -1.05719 -0.00005 0.00000 -0.00214 -0.00187 -1.05906 D44 1.36365 0.00011 0.00000 0.00530 0.00572 1.36938 D45 -3.11752 -0.00003 0.00000 -0.00159 -0.00123 -3.11875 D46 -1.02113 0.00034 0.00000 0.17042 0.17043 -0.85070 D47 1.15004 0.00005 0.00000 0.17178 0.17153 1.32157 D48 -3.07863 0.00011 0.00000 0.16840 0.16857 -2.91007 D49 3.08141 0.00003 0.00000 0.00833 0.00864 3.09005 D50 -1.06200 0.00003 0.00000 0.00945 0.00978 -1.05222 D51 0.99772 0.00004 0.00000 0.00447 0.00513 1.00286 D52 0.65188 0.00012 0.00000 0.00596 0.00599 0.65787 D53 2.79166 0.00012 0.00000 0.00707 0.00714 2.79880 D54 -1.43180 0.00013 0.00000 0.00209 0.00249 -1.42932 D55 -1.06633 0.00009 0.00000 0.00965 0.00969 -1.05663 D56 1.07345 0.00009 0.00000 0.01076 0.01084 1.08429 D57 3.13317 0.00010 0.00000 0.00578 0.00619 3.13936 D58 1.80972 -0.00016 0.00000 -0.00527 -0.00528 1.80445 D59 -0.42174 -0.00005 0.00000 -0.00320 -0.00325 -0.42499 D60 -2.42100 -0.00043 0.00000 -0.01125 -0.01116 -2.43216 D61 -0.72507 -0.00009 0.00000 -0.00630 -0.00632 -0.73139 D62 1.44736 -0.00004 0.00000 -0.00435 -0.00425 1.44311 D63 -2.77118 0.00011 0.00000 -0.00225 -0.00217 -2.77335 D64 0.36289 0.00004 0.00000 -0.01057 -0.01030 0.35259 D65 -1.75281 0.00011 0.00000 -0.01351 -0.01313 -1.76594 D66 2.47120 0.00008 0.00000 -0.01373 -0.01345 2.45775 D67 0.61041 -0.00005 0.00000 0.00481 0.00483 0.61525 D68 -2.62482 -0.00032 0.00000 -0.01790 -0.01916 -2.64398 D69 -2.26683 0.00031 0.00000 -0.14916 -0.14938 -2.41621 D70 2.33539 -0.00011 0.00000 -0.04430 -0.04371 2.29169 D71 -1.84042 -0.00021 0.00000 -0.04410 -0.04360 -1.88402 D72 0.25762 -0.00028 0.00000 -0.04708 -0.04618 0.21144 D73 0.71941 -0.00022 0.00000 0.02454 0.02501 0.74443 D74 -1.45084 -0.00026 0.00000 0.02139 0.02186 -1.42898 D75 2.91529 -0.00003 0.00000 0.02305 0.02357 2.93886 Item Value Threshold Converged? Maximum Force 0.000897 0.000015 NO RMS Force 0.000182 0.000010 NO Maximum Displacement 0.107411 0.000060 NO RMS Displacement 0.025959 0.000040 NO Predicted change in Energy=-8.554123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035250 0.126587 0.141265 2 6 0 0.069709 -0.308319 1.608007 3 6 0 1.498907 -0.245879 2.157435 4 1 0 1.540938 -0.561179 3.206700 5 1 0 2.171043 -0.898448 1.586036 6 1 0 1.900500 0.773560 2.098914 7 1 0 -0.585633 0.326286 2.221962 8 1 0 -0.316961 -1.332689 1.710486 9 6 0 -1.460146 0.053614 -0.422828 10 1 0 -1.843515 -0.975869 -0.342790 11 1 0 -2.117472 0.677298 0.199568 12 6 0 -1.531641 0.513515 -1.880747 13 6 0 -2.821580 0.541047 -2.534678 14 6 0 -3.948615 1.307355 -1.890991 15 1 0 -4.854421 1.297653 -2.501646 16 1 0 -4.192559 0.925373 -0.896151 17 1 0 -3.597408 2.343784 -1.776495 18 1 0 -2.774469 0.654523 -3.614870 19 1 0 -0.781547 -0.003177 -2.492594 20 1 0 0.335946 1.155320 0.031166 21 1 0 0.628847 -0.504529 -0.469380 22 1 0 -1.218243 1.711190 -1.850716 23 8 0 -0.903312 3.128623 -1.754375 24 6 0 -0.815539 3.516087 -3.066549 25 1 0 -1.396095 4.440382 -3.304160 26 1 0 0.224130 3.731259 -3.422513 27 1 0 -1.205575 2.751398 -3.789843 28 35 0 -3.722007 -1.624144 -2.700986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533458 0.000000 3 C 2.560725 1.532442 0.000000 4 H 3.514866 2.187298 1.096420 0.000000 5 H 2.829450 2.182737 1.097319 1.771252 0.000000 6 H 2.828090 2.182486 1.097250 1.771440 1.769703 7 H 2.161504 1.099607 2.162601 2.505914 3.082797 8 H 2.161319 1.099705 2.162937 2.507125 2.528679 9 C 1.534227 2.568218 3.937442 4.749521 4.257639 10 H 2.172450 2.812767 4.237428 4.921928 4.454553 11 H 2.154607 2.781888 4.214700 4.894960 4.774582 12 C 2.545079 3.925702 5.105665 6.039687 5.265177 13 C 3.885367 5.122774 6.426647 7.294510 6.631645 14 C 4.564943 5.567793 6.962599 7.720950 7.376008 15 H 5.619678 6.611766 8.028344 8.771607 8.419569 16 H 4.358613 5.095069 6.564222 7.205290 7.069866 17 H 4.613321 5.651216 6.939350 7.724871 7.422513 18 H 4.678737 6.024521 7.238230 8.162995 7.342971 19 H 2.740622 4.199128 5.184800 6.179584 5.114149 20 H 1.099182 2.167844 2.799439 3.805573 3.162778 21 H 1.101008 2.160248 2.779220 3.787966 2.599669 22 H 2.806854 4.207137 5.222864 6.193077 5.487143 23 O 3.655024 4.905604 5.697383 6.648402 6.068550 24 C 4.731557 6.104197 6.840984 7.844152 7.074909 25 H 5.686096 6.987713 7.757004 8.719694 8.071035 26 H 5.075574 6.453540 6.969829 8.006589 7.092970 27 H 4.869589 6.334430 7.188046 8.213897 7.322772 28 Br 4.973491 5.888626 7.263732 7.983059 7.323471 6 7 8 9 10 6 H 0.000000 7 H 2.529041 0.000000 8 H 3.082904 1.756699 0.000000 9 C 4.262798 2.798935 2.789218 0.000000 10 H 4.800007 3.139399 2.583337 1.101459 0.000000 11 H 4.445321 2.561214 3.092695 1.099289 1.761297 12 C 5.261645 4.214523 4.216737 1.530408 2.163525 13 C 6.619839 5.260342 5.273084 2.559493 2.839369 14 C 7.100452 5.402641 5.755813 3.149579 3.470084 15 H 8.189553 6.440386 6.726759 4.170158 4.346851 16 H 6.791084 4.805356 5.187838 2.906902 3.072285 17 H 6.907343 5.397105 6.036292 3.412503 4.018923 18 H 7.383551 6.242383 6.192558 3.503951 3.772447 19 H 5.373885 4.730113 4.432756 2.178912 2.587578 20 H 2.620906 2.517179 3.071904 2.155415 3.071133 21 H 3.137953 3.067334 2.516390 2.162772 2.520071 22 H 5.119110 4.347972 4.770710 2.201123 3.144057 23 O 5.315592 4.874963 5.679117 3.396875 4.441104 24 C 6.448281 6.180293 6.824901 4.403805 5.352874 25 H 7.314802 6.936905 7.722665 5.248801 6.189158 26 H 6.484162 6.641510 7.230770 5.035869 5.993071 27 H 6.945286 6.512088 6.908185 4.321994 5.116801 28 Br 7.771782 6.154383 5.580355 3.622276 3.083841 11 12 13 14 15 11 H 0.000000 12 C 2.167425 0.000000 13 C 2.826735 1.446488 0.000000 14 C 2.849648 2.544023 1.507239 0.000000 15 H 3.895162 3.470051 2.169328 1.092464 0.000000 16 H 2.359688 2.866974 2.170728 1.093218 1.776026 17 H 2.978625 2.761910 2.103952 1.100292 1.788943 18 H 3.870672 2.138151 1.087158 2.185536 2.445216 19 H 3.081474 1.097256 2.111797 3.479906 4.275575 20 H 2.505219 2.748673 4.114712 4.698432 5.777136 21 H 3.063735 2.774180 4.155012 5.124164 6.119165 22 H 2.466011 1.238364 2.099459 2.760369 3.717057 23 O 3.361707 2.692499 3.314238 3.550994 4.418385 24 C 4.518990 3.306715 3.627389 4.009564 4.642535 25 H 5.192042 4.179086 4.222431 4.281152 4.741391 26 H 5.284813 3.976638 4.499117 5.062872 5.706322 27 H 4.587902 2.959575 3.012069 3.635267 4.133630 28 Br 4.035390 3.168609 2.350846 3.049774 3.139903 16 17 18 19 20 16 H 0.000000 17 H 1.772314 0.000000 18 H 3.078274 2.628774 0.000000 19 H 3.878897 3.734983 2.379876 0.000000 20 H 4.628190 4.489026 4.818616 2.993371 0.000000 21 H 5.047049 5.261431 4.777035 2.516736 1.758248 22 H 3.221065 2.462947 2.578880 1.881958 2.503193 23 O 4.050926 2.806174 3.617159 3.219932 2.935616 24 C 4.777728 3.282884 3.510928 3.565922 4.061401 25 H 5.096470 3.402244 4.040938 4.558677 4.991593 26 H 5.810563 4.386185 4.300570 3.977707 4.309973 27 H 4.542014 3.152869 2.624676 3.074140 4.418581 28 Br 3.158937 4.076108 2.631603 3.364114 5.626460 21 22 23 24 25 21 H 0.000000 22 H 3.198319 0.000000 23 O 4.147109 1.455190 0.000000 24 C 4.999689 2.213159 1.370997 0.000000 25 H 6.048844 3.097195 2.089350 1.117062 0.000000 26 H 5.179449 2.937969 2.101661 1.119786 1.772567 27 H 4.999163 2.200546 2.092078 1.122512 1.767726 28 Br 5.016326 4.256318 5.606238 5.916347 6.523202 26 27 28 26 H 0.000000 27 H 1.771755 0.000000 28 Br 6.691258 5.163661 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 -2.372165 -0.617376 0.274527 2 6 0 -3.256969 -1.646242 -0.439652 3 6 0 -4.666862 -1.747302 0.152266 4 1 0 -5.274483 -2.489029 -0.379500 5 1 0 -4.631926 -2.040732 1.209047 6 1 0 -5.189579 -0.784293 0.094492 7 1 0 -3.326277 -1.386638 -1.505925 8 1 0 -2.771515 -2.632127 -0.398230 9 6 0 -0.953488 -0.519046 -0.301269 10 1 0 -0.455043 -1.499441 -0.241362 11 1 0 -1.023803 -0.273059 -1.370373 12 6 0 -0.105272 0.530318 0.420889 13 6 0 1.244663 0.766238 -0.042083 14 6 0 1.468628 1.102796 -1.494094 15 1 0 2.519180 1.309090 -1.711485 16 1 0 1.122343 0.308310 -2.160431 17 1 0 0.869862 2.001909 -1.703183 18 1 0 1.858699 1.346021 0.642551 19 1 0 -0.137441 0.381059 1.507469 20 1 0 -2.842613 0.374853 0.225955 21 1 0 -2.312266 -0.874791 1.343343 22 1 0 -0.665146 1.608836 0.182381 23 8 0 -1.324843 2.855175 -0.176808 24 6 0 -0.666179 3.784947 0.585633 25 1 0 -0.331040 4.683266 0.012456 26 1 0 -1.261542 4.196034 1.440309 27 1 0 0.272673 3.394904 1.061507 28 35 0 2.572129 -1.154045 0.235090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7740322 0.4026475 0.2847429 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 784.4701805217 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001809 -0.000484 -0.001286 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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 156. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1827 191. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 156. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1425 343. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69824763 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025772 0.000032349 0.000024357 2 6 -0.000002964 -0.000005595 -0.000017411 3 6 -0.000008339 0.000012676 0.000001898 4 1 -0.000000810 0.000011105 0.000005726 5 1 -0.000001301 0.000001816 0.000005815 6 1 0.000003595 0.000005365 -0.000002849 7 1 -0.000006844 0.000014764 0.000002055 8 1 0.000001886 -0.000002010 0.000016605 9 6 0.000058900 0.000080963 0.000065646 10 1 0.000020010 0.000013679 -0.000020288 11 1 -0.000007657 -0.000027926 0.000014024 12 6 0.000641550 -0.000336618 0.000574719 13 6 0.000158354 -0.000131725 -0.000269496 14 6 -0.000182682 0.000108082 0.000053192 15 1 -0.000013329 0.000051599 -0.000017817 16 1 0.000006444 0.000033732 -0.000054516 17 1 -0.000223592 -0.000080762 -0.000046632 18 1 -0.000128787 0.000048846 0.000043674 19 1 0.000033457 -0.000050445 0.000030566 20 1 -0.000014747 -0.000011403 -0.000028422 21 1 -0.000003282 -0.000035307 0.000009091 22 1 -0.000770260 0.000358273 -0.000703708 23 8 0.000303636 -0.000299401 0.000095873 24 6 0.000074719 0.000095737 -0.000115068 25 1 -0.000018312 -0.000026187 -0.000007497 26 1 0.000041302 -0.000031378 0.000032494 27 1 0.000042475 0.000101092 0.000227176 28 35 -0.000029193 0.000068681 0.000080793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770260 RMS 0.000177569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358355 RMS 0.000072593 Search for a saddle point. Step number 82 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04833 -0.00023 0.00092 0.00180 0.00217 Eigenvalues --- 0.00250 0.00275 0.00355 0.00481 0.00825 Eigenvalues --- 0.01461 0.01915 0.02161 0.02727 0.02852 Eigenvalues --- 0.03213 0.03593 0.03826 0.03967 0.03987 Eigenvalues --- 0.03995 0.04055 0.04157 0.04440 0.04712 Eigenvalues --- 0.04720 0.05007 0.05837 0.05984 0.06593 Eigenvalues --- 0.06879 0.07011 0.07156 0.07307 0.07488 Eigenvalues --- 0.07589 0.08209 0.08556 0.09908 0.10904 Eigenvalues --- 0.11505 0.11844 0.12486 0.12944 0.13460 Eigenvalues --- 0.13562 0.13888 0.14436 0.15222 0.16120 Eigenvalues --- 0.16614 0.18252 0.19940 0.22475 0.22829 Eigenvalues --- 0.26777 0.27335 0.27497 0.27773 0.28404 Eigenvalues --- 0.29396 0.30933 0.31203 0.32103 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33302 0.33326 Eigenvalues --- 0.33463 0.33515 0.33662 0.33701 0.34475 Eigenvalues --- 0.35183 0.37933 0.40620 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70965 0.46346 0.40348 -0.11967 -0.10807 A35 D61 D63 R26 D52 1 -0.09129 -0.08260 -0.07514 0.06380 -0.06206 RFO step: Lambda0=9.023131174D-08 Lambda=-2.57441631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03210511 RMS(Int)= 0.03309146 Iteration 2 RMS(Cart)= 0.00665958 RMS(Int)= 0.00279030 Iteration 3 RMS(Cart)= 0.00267323 RMS(Int)= 0.00052319 Iteration 4 RMS(Cart)= 0.00002788 RMS(Int)= 0.00052312 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00052312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00002 0.00000 -0.00040 -0.00040 2.89742 R2 2.89927 0.00001 0.00000 -0.00007 -0.00007 2.89920 R3 2.07715 -0.00001 0.00000 -0.00015 -0.00015 2.07700 R4 2.08060 0.00002 0.00000 0.00026 0.00026 2.08086 R5 2.89589 0.00000 0.00000 0.00011 0.00011 2.89601 R6 2.07796 0.00000 0.00000 0.00003 0.00003 2.07799 R7 2.07814 0.00001 0.00000 0.00012 0.00012 2.07826 R8 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 R9 2.07363 0.00000 0.00000 0.00009 0.00009 2.07372 R10 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 R11 2.08146 -0.00002 0.00000 -0.00005 -0.00005 2.08141 R12 2.07735 -0.00001 0.00000 0.00029 0.00029 2.07764 R13 2.89205 0.00001 0.00000 -0.00007 -0.00007 2.89198 R14 2.73347 0.00036 0.00000 0.00509 0.00495 2.73842 R15 2.07351 0.00003 0.00000 0.00044 0.00044 2.07395 R16 2.34017 0.00010 0.00000 0.00121 0.00065 2.34082 R17 2.84827 0.00025 0.00000 0.00516 0.00511 2.85338 R18 2.05443 -0.00004 0.00000 0.00013 0.00013 2.05456 R19 4.44245 -0.00003 0.00000 -0.02068 -0.02076 4.42170 R20 2.06446 0.00002 0.00000 0.00021 0.00021 2.06466 R21 2.06588 -0.00001 0.00000 -0.00041 -0.00050 2.06538 R22 2.07925 -0.00011 0.00000 -0.00179 -0.00123 2.07802 R23 5.96953 -0.00004 0.00000 -0.00093 -0.00074 5.96879 R24 5.95806 0.00010 0.00000 0.11501 0.11519 6.07325 R25 2.74991 -0.00003 0.00000 -0.00096 -0.00152 2.74839 R26 2.59081 -0.00013 0.00000 -0.00126 -0.00141 2.58939 R27 2.11094 -0.00000 0.00000 0.00040 0.00040 2.11134 R28 2.11609 0.00001 0.00000 0.00042 0.00042 2.11651 R29 2.12124 -0.00020 0.00000 -0.00372 -0.00330 2.11794 A1 1.98423 0.00006 0.00000 0.00196 0.00196 1.98619 A2 1.91572 0.00001 0.00000 0.00146 0.00146 1.91718 A3 1.90354 -0.00003 0.00000 -0.00134 -0.00134 1.90220 A4 1.89792 -0.00004 0.00000 -0.00178 -0.00178 1.89615 A5 1.90605 -0.00002 0.00000 -0.00166 -0.00166 1.90439 A6 1.85171 0.00001 0.00000 0.00132 0.00131 1.85302 A7 1.97709 -0.00004 0.00000 -0.00099 -0.00099 1.97610 A8 1.90665 0.00001 0.00000 0.00067 0.00067 1.90733 A9 1.90630 0.00002 0.00000 0.00023 0.00023 1.90654 A10 1.90936 0.00002 0.00000 0.00052 0.00052 1.90988 A11 1.90971 0.00000 0.00000 -0.00053 -0.00053 1.90919 A12 1.85043 -0.00000 0.00000 0.00017 0.00017 1.85060 A13 1.94674 0.00001 0.00000 0.00038 0.00038 1.94712 A14 1.93942 -0.00000 0.00000 -0.00049 -0.00049 1.93893 A15 1.93914 0.00000 0.00000 0.00027 0.00027 1.93941 A16 1.87951 -0.00000 0.00000 -0.00013 -0.00013 1.87937 A17 1.87988 -0.00000 0.00000 0.00016 0.00016 1.88004 A18 1.87608 -0.00000 0.00000 -0.00020 -0.00020 1.87588 A19 1.91877 0.00002 0.00000 -0.00037 -0.00038 1.91839 A20 1.89673 0.00005 0.00000 0.00241 0.00241 1.89914 A21 1.95989 -0.00012 0.00000 -0.00352 -0.00352 1.95637 A22 1.85565 -0.00002 0.00000 0.00051 0.00051 1.85616 A23 1.91117 0.00002 0.00000 -0.00035 -0.00036 1.91081 A24 1.91871 0.00006 0.00000 0.00157 0.00157 1.92028 A25 2.06923 0.00025 0.00000 0.00049 0.00141 2.07064 A26 1.93666 -0.00013 0.00000 -0.00249 -0.00297 1.93369 A27 1.82938 -0.00005 0.00000 -0.00444 -0.00362 1.82576 A28 1.94604 -0.00005 0.00000 -0.00247 -0.00237 1.94367 A29 1.79081 -0.00010 0.00000 0.00703 0.00498 1.79578 A30 1.87124 0.00008 0.00000 0.00304 0.00366 1.87489 A31 2.07537 0.00015 0.00000 0.00437 0.00392 2.07928 A32 1.99602 0.00000 0.00000 0.00117 0.00111 1.99713 A33 1.93480 -0.00003 0.00000 -0.00335 -0.00269 1.93211 A34 1.98631 -0.00013 0.00000 -0.00929 -0.00918 1.97713 A35 1.78449 -0.00008 0.00000 0.00024 0.00022 1.78472 A36 1.61325 0.00005 0.00000 0.00784 0.00781 1.62106 A37 1.95709 0.00001 0.00000 -0.00137 -0.00143 1.95566 A38 1.95826 -0.00001 0.00000 0.00019 0.00039 1.95865 A39 1.85946 0.00006 0.00000 0.00494 0.00430 1.86376 A40 1.89711 0.00002 0.00000 0.00097 0.00090 1.89801 A41 1.90836 -0.00004 0.00000 -0.00483 -0.00432 1.90404 A42 1.88143 -0.00005 0.00000 0.00001 0.00006 1.88148 A43 1.29619 0.00001 0.00000 -0.00646 -0.00660 1.28960 A44 1.87285 0.00012 0.00000 0.02541 0.02453 1.89737 A45 3.08545 -0.00013 0.00000 -0.01907 -0.01988 3.06556 A46 1.79853 0.00025 0.00000 0.01190 0.01099 1.80952 A47 1.98685 0.00010 0.00000 0.00192 0.00131 1.98817 A48 2.00203 -0.00006 0.00000 -0.00135 -0.00073 2.00130 A49 1.98443 -0.00020 0.00000 -0.00410 -0.00412 1.98030 A50 1.82960 0.00003 0.00000 0.00055 0.00055 1.83015 A51 1.81938 0.00003 0.00000 -0.00026 0.00054 1.81992 A52 1.82211 0.00012 0.00000 0.00373 0.00295 1.82506 A53 1.51096 0.00014 0.00000 -0.00028 0.00217 1.51313 A54 0.75728 0.00005 0.00000 0.00127 0.00127 0.75855 D1 3.13101 -0.00001 0.00000 -0.00749 -0.00749 3.12352 D2 -1.01907 -0.00001 0.00000 -0.00701 -0.00701 -1.02607 D3 0.99768 0.00000 0.00000 -0.00630 -0.00630 0.99138 D4 -1.02222 -0.00000 0.00000 -0.00734 -0.00734 -1.02956 D5 1.11089 -0.00000 0.00000 -0.00686 -0.00686 1.10404 D6 3.12764 0.00001 0.00000 -0.00615 -0.00615 3.12149 D7 0.99955 -0.00000 0.00000 -0.00571 -0.00571 0.99385 D8 3.13267 -0.00000 0.00000 -0.00522 -0.00522 3.12744 D9 -1.13377 0.00001 0.00000 -0.00452 -0.00452 -1.13829 D10 -1.02380 -0.00001 0.00000 0.00182 0.00182 -1.02198 D11 1.00052 0.00001 0.00000 0.00360 0.00360 1.00412 D12 3.12700 0.00004 0.00000 0.00495 0.00495 3.13196 D13 3.11960 -0.00004 0.00000 -0.00009 -0.00009 3.11951 D14 -1.13926 -0.00002 0.00000 0.00169 0.00169 -1.13757 D15 0.98722 0.00001 0.00000 0.00305 0.00305 0.99027 D16 1.10626 -0.00002 0.00000 0.00021 0.00021 1.10648 D17 3.13059 -0.00001 0.00000 0.00199 0.00199 3.13258 D18 -1.02611 0.00002 0.00000 0.00335 0.00335 -1.02277 D19 3.14050 -0.00000 0.00000 -0.00028 -0.00028 3.14023 D20 -1.04525 -0.00000 0.00000 -0.00052 -0.00052 -1.04576 D21 1.04277 -0.00001 0.00000 -0.00092 -0.00092 1.04186 D22 1.00889 0.00000 0.00000 -0.00084 -0.00084 1.00805 D23 3.10633 0.00000 0.00000 -0.00108 -0.00108 3.10525 D24 -1.08884 -0.00000 0.00000 -0.00148 -0.00148 -1.09032 D25 -1.01126 -0.00000 0.00000 -0.00104 -0.00104 -1.01231 D26 1.08617 -0.00000 0.00000 -0.00128 -0.00128 1.08489 D27 -3.10899 -0.00000 0.00000 -0.00168 -0.00168 -3.11068 D28 -3.10680 -0.00001 0.00000 -0.03067 -0.02998 -3.13678 D29 0.89093 -0.00004 0.00000 -0.02481 -0.02468 0.86625 D30 -1.12342 -0.00004 0.00000 -0.02475 -0.02557 -1.14899 D31 1.03970 0.00003 0.00000 -0.02755 -0.02686 1.01284 D32 -1.24575 0.00000 0.00000 -0.02169 -0.02156 -1.26732 D33 3.02308 -0.00000 0.00000 -0.02163 -0.02245 3.00063 D34 -0.99289 0.00002 0.00000 -0.02887 -0.02818 -1.02107 D35 3.00484 -0.00002 0.00000 -0.02301 -0.02288 2.98196 D36 0.99049 -0.00002 0.00000 -0.02295 -0.02377 0.96672 D37 0.94523 0.00002 0.00000 0.00144 0.00175 0.94697 D38 -2.90953 -0.00000 0.00000 -0.00744 -0.00762 -2.91715 D39 -1.11446 0.00004 0.00000 0.00072 0.00084 -1.11363 D40 -3.05672 0.00002 0.00000 -0.00445 -0.00384 -3.06056 D41 -0.62829 -0.00001 0.00000 -0.01333 -0.01321 -0.64149 D42 1.16678 0.00004 0.00000 -0.00517 -0.00475 1.16203 D43 -1.05906 0.00003 0.00000 0.00177 0.00204 -1.05702 D44 1.36938 0.00001 0.00000 -0.00711 -0.00733 1.36204 D45 -3.11875 0.00005 0.00000 0.00105 0.00113 -3.11762 D46 -0.85070 -0.00012 0.00000 0.35640 0.35662 -0.49408 D47 1.32157 0.00010 0.00000 0.35827 0.35892 1.68049 D48 -2.91007 0.00002 0.00000 0.36002 0.36011 -2.54995 D49 3.09005 -0.00000 0.00000 0.00868 0.00813 3.09817 D50 -1.05222 0.00003 0.00000 0.00907 0.00854 -1.04368 D51 1.00286 -0.00001 0.00000 0.01223 0.01149 1.01434 D52 0.65787 -0.00003 0.00000 0.01352 0.01350 0.67137 D53 2.79880 -0.00000 0.00000 0.01391 0.01391 2.81271 D54 -1.42932 -0.00003 0.00000 0.01707 0.01686 -1.41245 D55 -1.05663 -0.00002 0.00000 0.00719 0.00720 -1.04943 D56 1.08429 0.00001 0.00000 0.00758 0.00762 1.09191 D57 3.13936 -0.00002 0.00000 0.01074 0.01057 -3.13326 D58 1.80445 0.00013 0.00000 0.00239 0.00228 1.80673 D59 -0.42499 0.00002 0.00000 -0.00115 -0.00107 -0.42607 D60 -2.43216 0.00015 0.00000 0.00639 0.00635 -2.42580 D61 -0.73139 -0.00002 0.00000 -0.00115 -0.00114 -0.73252 D62 1.44311 0.00001 0.00000 -0.00207 -0.00204 1.44107 D63 -2.77335 -0.00005 0.00000 -0.00728 -0.00665 -2.78000 D64 0.35259 -0.00000 0.00000 -0.03244 -0.03285 0.31974 D65 -1.76594 -0.00004 0.00000 -0.03100 -0.03125 -1.79719 D66 2.45775 -0.00001 0.00000 -0.02950 -0.02999 2.42776 D67 0.61525 0.00005 0.00000 0.00447 0.00443 0.61968 D68 -2.64398 0.00014 0.00000 0.05069 0.05256 -2.59142 D69 -2.41621 -0.00008 0.00000 -0.38695 -0.38562 -2.80183 D70 2.29169 0.00001 0.00000 -0.00055 -0.00181 2.28988 D71 -1.88402 0.00009 0.00000 0.00067 -0.00059 -1.88461 D72 0.21144 0.00005 0.00000 0.00143 -0.00042 0.21102 D73 0.74443 0.00014 0.00000 -0.00781 -0.00926 0.73517 D74 -1.42898 0.00012 0.00000 -0.00753 -0.00877 -1.43775 D75 2.93886 0.00003 0.00000 -0.00939 -0.01065 2.92821 Item Value Threshold Converged? Maximum Force 0.000358 0.000015 NO RMS Force 0.000073 0.000010 NO Maximum Displacement 0.146514 0.000060 NO RMS Displacement 0.035574 0.000040 NO Predicted change in Energy=-1.261900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041736 0.129437 0.136324 2 6 0 0.074483 -0.289273 1.606706 3 6 0 1.512832 -0.250514 2.134157 4 1 0 1.564309 -0.553077 3.186745 5 1 0 2.161816 -0.925021 1.561382 6 1 0 1.935601 0.758986 2.055819 7 1 0 -0.558539 0.366315 2.222062 8 1 0 -0.331491 -1.304189 1.727612 9 6 0 -1.473150 0.071306 -0.412682 10 1 0 -1.871312 -0.950967 -0.314778 11 1 0 -2.116215 0.714403 0.205108 12 6 0 -1.546119 0.509365 -1.877198 13 6 0 -2.836169 0.514189 -2.537242 14 6 0 -3.978436 1.279390 -1.913040 15 1 0 -4.881579 1.241212 -2.526711 16 1 0 -4.219471 0.917326 -0.910365 17 1 0 -3.648767 2.324563 -1.822823 18 1 0 -2.787753 0.620279 -3.618195 19 1 0 -0.791403 -0.013619 -2.478341 20 1 0 0.342619 1.151088 0.007776 21 1 0 0.604985 -0.520502 -0.473471 22 1 0 -1.240053 1.709543 -1.859919 23 8 0 -0.921091 3.123175 -1.736823 24 6 0 -0.780385 3.537846 -3.035218 25 1 0 -1.347540 4.469588 -3.277068 26 1 0 0.273858 3.754737 -3.344981 27 1 0 -1.146146 2.789268 -3.784866 28 35 0 -3.705115 -1.654234 -2.670743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533247 0.000000 3 C 2.559762 1.532500 0.000000 4 H 3.514296 2.187624 1.096420 0.000000 5 H 2.828128 2.182473 1.097366 1.771204 0.000000 6 H 2.826774 2.182730 1.097251 1.771542 1.769610 7 H 2.161828 1.099626 2.163050 2.506468 3.082917 8 H 2.161351 1.099767 2.162647 2.507448 2.527445 9 C 1.534188 2.569652 3.937772 4.750988 4.254711 10 H 2.172123 2.813549 4.235606 4.921634 4.448232 11 H 2.156474 2.787650 4.221644 4.903358 4.777942 12 C 2.542004 3.924507 5.101526 6.037140 5.256431 13 C 3.886496 5.127353 6.428107 7.298445 6.621925 14 C 4.584746 5.592447 6.991026 7.751630 7.391463 15 H 5.634881 6.632501 8.052170 8.798439 8.427009 16 H 4.378333 5.121481 6.594867 7.238819 7.086931 17 H 4.654837 5.697051 6.995057 7.781565 7.468300 18 H 4.677387 6.026546 7.234837 8.162378 7.328997 19 H 2.723773 4.184895 5.161469 6.159026 5.086405 20 H 1.099101 2.168666 2.802746 3.808222 3.167554 21 H 1.101144 2.159174 2.774312 3.783986 2.593835 22 H 2.813839 4.211978 5.231907 6.201026 5.497175 23 O 3.639288 4.880077 5.682451 6.628240 6.063857 24 C 4.713972 6.076602 6.806832 7.806797 7.049997 25 H 5.673912 6.965641 7.729324 8.688320 8.051582 26 H 5.036059 6.396325 6.899134 7.930068 7.038247 27 H 4.865198 6.327432 7.165562 8.192753 7.302117 28 Br 4.947874 5.868990 7.230800 7.955473 7.270729 6 7 8 9 10 6 H 0.000000 7 H 2.530328 0.000000 8 H 3.082875 1.756877 0.000000 9 C 4.264503 2.804535 2.788589 0.000000 10 H 4.799610 3.145499 2.582087 1.101435 0.000000 11 H 4.454697 2.572085 3.094829 1.099441 1.761736 12 C 5.258641 4.218970 4.214137 1.530369 2.163209 13 C 6.627663 5.278299 5.269619 2.562757 2.831426 14 C 7.141323 5.443204 5.764498 3.160222 3.459610 15 H 8.228370 6.481124 6.729163 4.177941 4.331282 16 H 6.834342 4.849550 5.197157 2.916456 3.059263 17 H 6.977110 5.453928 6.064466 3.434964 4.020279 18 H 7.384020 6.256396 6.189866 3.507829 3.771105 19 H 5.347156 4.721479 4.423475 2.176911 2.593420 20 H 2.624084 2.516151 3.072563 2.154004 3.069880 21 H 3.131284 3.066942 2.517125 2.161614 2.518438 22 H 5.130433 4.351010 4.772677 2.198330 3.140742 23 O 5.304170 4.837819 5.652565 3.372244 4.418570 24 C 6.404475 6.143844 6.806714 4.401650 5.361003 25 H 7.279235 6.906504 7.708156 5.250274 6.199348 26 H 6.395667 6.570103 7.189602 5.021761 5.993958 27 H 6.908894 6.503781 6.914294 4.343487 5.153322 28 Br 7.744785 6.158174 5.554223 3.613585 3.067245 11 12 13 14 15 11 H 0.000000 12 C 2.168651 0.000000 13 C 2.842341 1.449107 0.000000 14 C 2.876392 2.551546 1.509945 0.000000 15 H 3.922704 3.476027 2.170800 1.092573 0.000000 16 H 2.389382 2.871934 2.173193 1.092952 1.776475 17 H 3.008960 2.778314 2.109067 1.099641 1.785759 18 H 3.882971 2.141268 1.087225 2.181675 2.441516 19 H 3.079942 1.097489 2.112610 3.485487 4.278608 20 H 2.505094 2.744497 4.121583 4.730487 5.807236 21 H 3.064374 2.767368 4.143824 5.130275 6.117337 22 H 2.454038 1.238710 2.105997 2.772471 3.731576 23 O 3.316866 2.691165 3.333917 3.574627 4.455465 24 C 4.500665 3.331525 3.690085 4.072768 4.727885 25 H 5.178593 4.205049 4.290517 4.354257 4.845089 26 H 5.249687 3.999893 4.563536 5.124432 5.793609 27 H 4.600651 2.999522 3.096567 3.715553 4.234725 28 Br 4.050379 3.157869 2.339861 3.042198 3.128646 16 17 18 19 20 16 H 0.000000 17 H 1.771609 0.000000 18 H 3.077400 2.620933 0.000000 19 H 3.882893 3.749844 2.384640 0.000000 20 H 4.659430 4.545249 4.819611 2.970408 0.000000 21 H 5.053078 5.292405 4.764592 2.495262 1.759162 22 H 3.225863 2.486268 2.583294 1.884946 2.510977 23 O 4.053160 2.843482 3.645336 3.225856 2.920568 24 C 4.817617 3.342091 3.589093 3.594876 4.027104 25 H 5.144690 3.465776 4.124047 4.587635 4.965811 26 H 5.845362 4.444024 4.390096 4.010780 4.245550 27 H 4.605675 3.213825 2.725283 3.112720 4.391376 28 Br 3.158547 4.068535 2.629187 3.349381 5.606108 21 22 23 24 25 21 H 0.000000 22 H 3.209285 0.000000 23 O 4.147451 1.454388 0.000000 24 C 4.995197 2.221556 1.370248 0.000000 25 H 6.047604 3.104466 2.089746 1.117273 0.000000 26 H 5.160706 2.946210 2.100701 1.120010 1.773289 27 H 4.998637 2.209082 2.087253 1.120768 1.766888 28 Br 4.968935 4.248407 5.607730 5.970308 6.589916 26 27 28 26 H 0.000000 27 H 1.772580 0.000000 28 Br 6.748614 5.247314 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 -2.348718 -0.642407 0.265383 2 6 0 -3.228647 -1.670540 -0.455390 3 6 0 -4.624522 -1.809600 0.161662 4 1 0 -5.230298 -2.549509 -0.374721 5 1 0 -4.562895 -2.126508 1.210462 6 1 0 -5.164581 -0.854775 0.137061 7 1 0 -3.323165 -1.388919 -1.514132 8 1 0 -2.725792 -2.648556 -0.444983 9 6 0 -0.939300 -0.510672 -0.326157 10 1 0 -0.425950 -1.484597 -0.293003 11 1 0 -1.024497 -0.241733 -1.388787 12 6 0 -0.100155 0.533995 0.413124 13 6 0 1.256561 0.777911 -0.033796 14 6 0 1.501420 1.131154 -1.481275 15 1 0 2.556393 1.332799 -1.681494 16 1 0 1.158223 0.347724 -2.161715 17 1 0 0.915869 2.038165 -1.690254 18 1 0 1.860286 1.359509 0.658532 19 1 0 -0.140445 0.369701 1.497498 20 1 0 -2.832779 0.344104 0.242902 21 1 0 -2.269277 -0.920880 1.327768 22 1 0 -0.665786 1.611061 0.179901 23 8 0 -1.364973 2.831792 -0.189152 24 6 0 -0.779467 3.790420 0.595574 25 1 0 -0.468186 4.705880 0.035809 26 1 0 -1.423680 4.169055 1.429869 27 1 0 0.159026 3.442345 1.099753 28 35 0 2.574408 -1.136022 0.240229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7718104 0.4037532 0.2850578 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 784.6178875183 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999977 -0.001237 0.001658 -0.006443 Ang= -0.78 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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1444 480. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1437 316. Error on total polarization charges = 0.01231 SCF Done: E(RB3LYP) = -2962.69822736 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089184 -0.000014902 -0.000014117 2 6 -0.000008604 0.000057026 0.000069265 3 6 0.000010792 0.000003634 0.000020432 4 1 -0.000014980 0.000025554 0.000013803 5 1 -0.000009731 0.000018101 0.000021759 6 1 -0.000017606 0.000018367 0.000013501 7 1 0.000005261 -0.000000524 0.000005396 8 1 -0.000015713 0.000040194 -0.000014472 9 6 -0.000190420 -0.000233964 -0.000127854 10 1 -0.000020984 -0.000050778 0.000064493 11 1 0.000021420 0.000018731 -0.000024810 12 6 -0.000246297 0.000551023 -0.000330140 13 6 -0.000395934 0.000378468 0.000671441 14 6 0.000628789 -0.000361190 -0.000169406 15 1 0.000035968 -0.000187284 0.000048843 16 1 -0.000024256 -0.000090861 0.000138274 17 1 0.000332317 0.000021981 0.000078291 18 1 0.000444983 -0.000242329 -0.000126129 19 1 -0.000106999 0.000154487 -0.000066015 20 1 0.000038824 0.000006934 0.000024452 21 1 0.000000081 0.000093225 0.000008603 22 1 -0.000596219 -0.000277129 -0.000336510 23 8 0.000433235 0.000364054 0.001144432 24 6 -0.000128897 -0.000271254 0.000140761 25 1 0.000066430 0.000095535 -0.000023579 26 1 -0.000128481 0.000061581 -0.000291282 27 1 0.000027556 -0.000245698 -0.000859188 28 35 -0.000051352 0.000067017 -0.000080246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144432 RMS 0.000259146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887124 RMS 0.000206180 Search for a saddle point. Step number 83 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 64 65 71 79 80 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04832 -0.00002 0.00092 0.00181 0.00223 Eigenvalues --- 0.00252 0.00277 0.00356 0.00485 0.00822 Eigenvalues --- 0.01459 0.01802 0.02168 0.02734 0.02803 Eigenvalues --- 0.03215 0.03597 0.03819 0.03967 0.03994 Eigenvalues --- 0.04005 0.04063 0.04184 0.04515 0.04712 Eigenvalues --- 0.04720 0.05046 0.05837 0.06192 0.06627 Eigenvalues --- 0.06863 0.07046 0.07211 0.07305 0.07480 Eigenvalues --- 0.07590 0.08209 0.08602 0.09911 0.10905 Eigenvalues --- 0.11503 0.11830 0.12486 0.12903 0.13450 Eigenvalues --- 0.13554 0.13733 0.14426 0.15207 0.16120 Eigenvalues --- 0.16611 0.18191 0.19940 0.22467 0.22823 Eigenvalues --- 0.26784 0.27336 0.27502 0.27773 0.28405 Eigenvalues --- 0.29397 0.30933 0.31184 0.32103 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33461 0.33515 0.33631 0.33700 0.34475 Eigenvalues --- 0.35183 0.37838 0.40602 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70985 -0.46321 -0.40355 0.11913 0.10798 A35 D61 D63 R26 D52 1 0.09117 0.08284 0.07568 -0.06335 0.06148 RFO step: Lambda0=8.786329909D-07 Lambda=-1.08081487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01512055 RMS(Int)= 0.01108300 Iteration 2 RMS(Cart)= 0.01119835 RMS(Int)= 0.00045817 Iteration 3 RMS(Cart)= 0.00126669 RMS(Int)= 0.00027773 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00027773 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 0.00006 0.00000 0.00034 0.00034 2.89775 R2 2.89920 -0.00006 0.00000 -0.00022 -0.00022 2.89897 R3 2.07700 0.00001 0.00000 -0.00003 -0.00003 2.07697 R4 2.08086 -0.00005 0.00000 -0.00023 -0.00023 2.08063 R5 2.89601 -0.00001 0.00000 -0.00015 -0.00015 2.89586 R6 2.07799 -0.00001 0.00000 -0.00005 -0.00005 2.07794 R7 2.07826 -0.00002 0.00000 -0.00007 -0.00007 2.07819 R8 2.07193 0.00000 0.00000 0.00001 0.00001 2.07194 R9 2.07372 -0.00001 0.00000 -0.00007 -0.00007 2.07365 R10 2.07350 -0.00001 0.00000 -0.00003 -0.00003 2.07348 R11 2.08141 0.00006 0.00000 -0.00000 -0.00000 2.08141 R12 2.07764 -0.00002 0.00000 -0.00034 -0.00034 2.07730 R13 2.89198 0.00003 0.00000 0.00015 0.00015 2.89213 R14 2.73842 -0.00089 0.00000 -0.00329 -0.00319 2.73522 R15 2.07395 -0.00011 0.00000 -0.00051 -0.00051 2.07344 R16 2.34082 -0.00025 0.00000 -0.00688 -0.00648 2.33435 R17 2.85338 -0.00068 0.00000 -0.00474 -0.00481 2.84857 R18 2.05456 0.00012 0.00000 -0.00002 -0.00002 2.05454 R19 4.42170 0.00001 0.00000 0.01400 0.01404 4.43574 R20 2.06466 -0.00005 0.00000 -0.00031 -0.00031 2.06436 R21 2.06538 0.00006 0.00000 0.00062 0.00066 2.06604 R22 2.07802 0.00007 0.00000 0.00077 0.00037 2.07839 R23 5.96879 -0.00009 0.00000 -0.00425 -0.00432 5.96447 R24 6.07325 -0.00012 0.00000 -0.10121 -0.10134 5.97191 R25 2.74839 0.00017 0.00000 0.00767 0.00808 2.75647 R26 2.58939 0.00077 0.00000 0.00126 0.00137 2.59076 R27 2.11134 0.00005 0.00000 0.00030 0.00030 2.11164 R28 2.11651 -0.00003 0.00000 -0.00016 -0.00016 2.11635 R29 2.11794 0.00059 0.00000 0.00372 0.00342 2.12136 A1 1.98619 -0.00025 0.00000 -0.00235 -0.00234 1.98384 A2 1.91718 0.00003 0.00000 -0.00011 -0.00011 1.91707 A3 1.90220 0.00011 0.00000 0.00106 0.00106 1.90327 A4 1.89615 0.00010 0.00000 0.00148 0.00148 1.89762 A5 1.90439 0.00008 0.00000 0.00106 0.00106 1.90545 A6 1.85302 -0.00006 0.00000 -0.00106 -0.00107 1.85196 A7 1.97610 0.00013 0.00000 0.00120 0.00120 1.97730 A8 1.90733 -0.00003 0.00000 -0.00051 -0.00051 1.90682 A9 1.90654 -0.00006 0.00000 -0.00052 -0.00052 1.90601 A10 1.90988 -0.00005 0.00000 -0.00023 -0.00023 1.90965 A11 1.90919 -0.00001 0.00000 0.00020 0.00020 1.90938 A12 1.85060 0.00002 0.00000 -0.00023 -0.00023 1.85037 A13 1.94712 -0.00002 0.00000 -0.00041 -0.00041 1.94671 A14 1.93893 0.00001 0.00000 0.00024 0.00024 1.93917 A15 1.93941 -0.00001 0.00000 -0.00004 -0.00004 1.93937 A16 1.87937 0.00001 0.00000 0.00008 0.00008 1.87945 A17 1.88004 0.00001 0.00000 -0.00007 -0.00007 1.87997 A18 1.87588 0.00001 0.00000 0.00023 0.00023 1.87611 A19 1.91839 -0.00007 0.00000 0.00022 0.00022 1.91861 A20 1.89914 -0.00018 0.00000 -0.00197 -0.00196 1.89718 A21 1.95637 0.00039 0.00000 0.00344 0.00344 1.95981 A22 1.85616 0.00006 0.00000 -0.00023 -0.00023 1.85593 A23 1.91081 -0.00007 0.00000 -0.00026 -0.00027 1.91054 A24 1.92028 -0.00015 0.00000 -0.00141 -0.00141 1.91887 A25 2.07064 -0.00074 0.00000 -0.00258 -0.00304 2.06759 A26 1.93369 0.00039 0.00000 0.00306 0.00332 1.93701 A27 1.82576 0.00013 0.00000 0.00518 0.00466 1.83043 A28 1.94367 0.00011 0.00000 0.00109 0.00101 1.94468 A29 1.79578 0.00038 0.00000 -0.00169 -0.00057 1.79521 A30 1.87489 -0.00026 0.00000 -0.00583 -0.00611 1.86878 A31 2.07928 -0.00034 0.00000 -0.00416 -0.00393 2.07535 A32 1.99713 -0.00007 0.00000 -0.00168 -0.00167 1.99546 A33 1.93211 0.00017 0.00000 0.00287 0.00259 1.93471 A34 1.97713 0.00038 0.00000 0.00988 0.00981 1.98694 A35 1.78472 0.00007 0.00000 -0.00153 -0.00156 1.78316 A36 1.62106 -0.00014 0.00000 -0.00625 -0.00622 1.61484 A37 1.95566 0.00001 0.00000 0.00158 0.00162 1.95728 A38 1.95865 0.00010 0.00000 -0.00086 -0.00087 1.95778 A39 1.86376 -0.00017 0.00000 -0.00064 -0.00067 1.86309 A40 1.89801 -0.00010 0.00000 -0.00122 -0.00121 1.89680 A41 1.90404 0.00006 0.00000 0.00156 0.00140 1.90544 A42 1.88148 0.00011 0.00000 -0.00039 -0.00024 1.88124 A43 1.28960 -0.00010 0.00000 0.00475 0.00475 1.29435 A44 1.89737 -0.00024 0.00000 -0.01376 -0.01409 1.88328 A45 3.06556 0.00036 0.00000 0.01684 0.01609 3.08165 A46 1.80952 -0.00063 0.00000 -0.01222 -0.01113 1.79840 A47 1.98817 -0.00030 0.00000 -0.00009 0.00011 1.98828 A48 2.00130 0.00027 0.00000 0.00159 0.00128 2.00258 A49 1.98030 0.00061 0.00000 0.00512 0.00532 1.98563 A50 1.83015 -0.00014 0.00000 -0.00174 -0.00174 1.82840 A51 1.81992 -0.00007 0.00000 -0.00099 -0.00147 1.81845 A52 1.82506 -0.00046 0.00000 -0.00484 -0.00450 1.82057 A53 1.51313 -0.00029 0.00000 0.02164 0.02042 1.53354 A54 0.75855 -0.00008 0.00000 -0.00052 -0.00053 0.75803 D1 3.12352 0.00002 0.00000 -0.00023 -0.00023 3.12329 D2 -1.02607 0.00003 0.00000 -0.00008 -0.00008 -1.02615 D3 0.99138 -0.00001 0.00000 -0.00092 -0.00092 0.99046 D4 -1.02956 0.00000 0.00000 -0.00004 -0.00004 -1.02960 D5 1.10404 0.00000 0.00000 0.00011 0.00011 1.10415 D6 3.12149 -0.00003 0.00000 -0.00073 -0.00073 3.12076 D7 0.99385 0.00001 0.00000 -0.00078 -0.00078 0.99307 D8 3.12744 0.00001 0.00000 -0.00062 -0.00062 3.12682 D9 -1.13829 -0.00002 0.00000 -0.00147 -0.00146 -1.13975 D10 -1.02198 0.00003 0.00000 -0.00578 -0.00577 -1.02776 D11 1.00412 -0.00004 0.00000 -0.00705 -0.00705 0.99708 D12 3.13196 -0.00010 0.00000 -0.00794 -0.00794 3.12402 D13 3.11951 0.00009 0.00000 -0.00512 -0.00512 3.11439 D14 -1.13757 0.00002 0.00000 -0.00639 -0.00639 -1.14396 D15 0.99027 -0.00004 0.00000 -0.00728 -0.00728 0.98299 D16 1.10648 0.00006 0.00000 -0.00523 -0.00523 1.10125 D17 3.13258 -0.00001 0.00000 -0.00650 -0.00650 3.12608 D18 -1.02277 -0.00006 0.00000 -0.00739 -0.00739 -1.03016 D19 3.14023 0.00000 0.00000 0.00113 0.00113 3.14135 D20 -1.04576 0.00000 0.00000 0.00111 0.00111 -1.04465 D21 1.04186 0.00001 0.00000 0.00152 0.00152 1.04338 D22 1.00805 -0.00002 0.00000 0.00112 0.00112 1.00918 D23 3.10525 -0.00001 0.00000 0.00111 0.00111 3.10636 D24 -1.09032 -0.00000 0.00000 0.00152 0.00152 -1.08880 D25 -1.01231 0.00000 0.00000 0.00142 0.00142 -1.01089 D26 1.08489 0.00000 0.00000 0.00140 0.00140 1.08629 D27 -3.11068 0.00001 0.00000 0.00181 0.00181 -3.10886 D28 -3.13678 0.00000 0.00000 0.00599 0.00563 -3.13115 D29 0.86625 0.00014 0.00000 0.00365 0.00360 0.86985 D30 -1.14899 0.00019 0.00000 0.00620 0.00662 -1.14236 D31 1.01284 -0.00012 0.00000 0.00358 0.00321 1.01605 D32 -1.26732 0.00002 0.00000 0.00124 0.00118 -1.26613 D33 3.00063 0.00007 0.00000 0.00379 0.00421 3.00483 D34 -1.02107 -0.00007 0.00000 0.00482 0.00446 -1.01661 D35 2.98196 0.00007 0.00000 0.00248 0.00243 2.98439 D36 0.96672 0.00012 0.00000 0.00503 0.00545 0.97217 D37 0.94697 -0.00003 0.00000 -0.00275 -0.00286 0.94411 D38 -2.91715 0.00009 0.00000 0.00673 0.00682 -2.91033 D39 -1.11363 -0.00002 0.00000 -0.00004 -0.00006 -1.11368 D40 -3.06056 -0.00005 0.00000 0.00048 0.00021 -3.06035 D41 -0.64149 0.00007 0.00000 0.00996 0.00989 -0.63161 D42 1.16203 -0.00004 0.00000 0.00318 0.00301 1.16504 D43 -1.05702 -0.00010 0.00000 -0.00671 -0.00673 -1.06375 D44 1.36204 0.00003 0.00000 0.00277 0.00295 1.36499 D45 -3.11762 -0.00008 0.00000 -0.00400 -0.00393 -3.12155 D46 -0.49408 0.00045 0.00000 0.28012 0.28004 -0.21403 D47 1.68049 -0.00014 0.00000 0.27877 0.27847 1.95896 D48 -2.54995 0.00006 0.00000 0.27674 0.27678 -2.27318 D49 3.09817 0.00004 0.00000 -0.00333 -0.00311 3.09507 D50 -1.04368 -0.00001 0.00000 -0.00439 -0.00414 -1.04781 D51 1.01434 0.00007 0.00000 -0.00574 -0.00533 1.00901 D52 0.67137 0.00009 0.00000 -0.00831 -0.00833 0.66304 D53 2.81271 0.00004 0.00000 -0.00937 -0.00937 2.80334 D54 -1.41245 0.00012 0.00000 -0.01072 -0.01056 -1.42301 D55 -1.04943 0.00010 0.00000 -0.00337 -0.00337 -1.05280 D56 1.09191 0.00005 0.00000 -0.00443 -0.00440 1.08750 D57 -3.13326 0.00013 0.00000 -0.00578 -0.00560 -3.13886 D58 1.80673 -0.00033 0.00000 -0.00423 -0.00414 1.80259 D59 -0.42607 -0.00006 0.00000 0.00017 0.00016 -0.42591 D60 -2.42580 -0.00043 0.00000 -0.00818 -0.00814 -2.43394 D61 -0.73252 -0.00005 0.00000 -0.00049 -0.00052 -0.73304 D62 1.44107 -0.00005 0.00000 0.00006 0.00008 1.44115 D63 -2.78000 0.00004 0.00000 0.00103 0.00095 -2.77905 D64 0.31974 0.00011 0.00000 0.02138 0.02145 0.34119 D65 -1.79719 0.00017 0.00000 0.01898 0.01911 -1.77808 D66 2.42776 0.00019 0.00000 0.01979 0.01993 2.44769 D67 0.61968 -0.00009 0.00000 -0.00241 -0.00240 0.61728 D68 -2.59142 -0.00023 0.00000 -0.01338 -0.01435 -2.60577 D69 -2.80183 0.00030 0.00000 -0.22117 -0.22165 -3.02348 D70 2.28988 0.00002 0.00000 -0.02098 -0.02032 2.26956 D71 -1.88461 -0.00020 0.00000 -0.02216 -0.02158 -1.90618 D72 0.21102 -0.00013 0.00000 -0.02343 -0.02246 0.18857 D73 0.73517 -0.00033 0.00000 0.02189 0.02250 0.75767 D74 -1.43775 -0.00028 0.00000 0.01959 0.02015 -1.41760 D75 2.92821 0.00007 0.00000 0.02363 0.02422 2.95244 Item Value Threshold Converged? Maximum Force 0.000887 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.155590 0.000060 NO RMS Displacement 0.025092 0.000040 NO Predicted change in Energy=-6.939928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035321 0.126581 0.139164 2 6 0 0.067996 -0.294131 1.610122 3 6 0 1.501146 -0.257855 2.151491 4 1 0 1.541779 -0.563123 3.203776 5 1 0 2.155263 -0.931401 1.583514 6 1 0 1.925266 0.751577 2.080090 7 1 0 -0.569953 0.361394 2.220393 8 1 0 -0.340618 -1.308556 1.725828 9 6 0 -1.463096 0.068948 -0.418967 10 1 0 -1.859892 -0.954677 -0.330072 11 1 0 -2.109777 0.706161 0.200819 12 6 0 -1.533654 0.518175 -1.880297 13 6 0 -2.823298 0.528439 -2.537359 14 6 0 -3.959577 1.287088 -1.900514 15 1 0 -4.865541 1.260231 -2.510324 16 1 0 -4.198326 0.911154 -0.902024 17 1 0 -3.625307 2.329667 -1.795937 18 1 0 -2.774526 0.635535 -3.618185 19 1 0 -0.778950 0.002063 -2.486875 20 1 0 0.350974 1.148064 0.015324 21 1 0 0.616240 -0.521984 -0.466707 22 1 0 -1.226187 1.714402 -1.859534 23 8 0 -0.871906 3.124987 -1.748061 24 6 0 -0.805496 3.531533 -3.055683 25 1 0 -1.385735 4.461935 -3.270910 26 1 0 0.228598 3.747794 -3.427316 27 1 0 -1.210660 2.779807 -3.784332 28 35 0 -3.701413 -1.643184 -2.688197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533424 0.000000 3 C 2.560856 1.532422 0.000000 4 H 3.514937 2.187265 1.096423 0.000000 5 H 2.829157 2.182545 1.097328 1.771225 0.000000 6 H 2.828730 2.182619 1.097237 1.771487 1.769717 7 H 2.161592 1.099600 2.162791 2.506229 3.082812 8 H 2.161094 1.099732 2.162697 2.506675 2.528225 9 C 1.534071 2.567736 3.937103 4.749005 4.254779 10 H 2.172179 2.813792 4.235598 4.920646 4.447901 11 H 2.154782 2.780183 4.215830 4.895171 4.773261 12 C 2.544911 3.925321 5.105639 6.039477 5.263778 13 C 3.885625 5.122284 6.426849 7.294246 6.625616 14 C 4.572401 5.571908 6.973169 7.729293 7.379120 15 H 5.624587 6.613161 8.035658 8.776634 8.417508 16 H 4.362366 5.095595 6.570732 7.209708 7.066894 17 H 4.635322 5.667984 6.968356 7.750106 7.447835 18 H 4.677601 6.023239 7.236621 8.161276 7.335924 19 H 2.732136 4.194095 5.175020 6.171606 5.103824 20 H 1.099084 2.168729 2.804053 3.809515 3.168415 21 H 1.101022 2.160025 2.776290 3.785599 2.596078 22 H 2.816759 4.212793 5.236073 6.203697 5.503549 23 O 3.640321 4.883767 5.681682 6.629383 6.059491 24 C 4.732221 6.096592 6.840667 7.839435 7.085621 25 H 5.678690 6.968355 7.746802 8.703052 8.074167 26 H 5.089461 6.460552 6.984819 8.017470 7.121469 27 H 4.880047 6.339101 7.198284 8.220995 7.342770 28 Br 4.956437 5.874005 7.239360 7.960712 7.283873 6 7 8 9 10 6 H 0.000000 7 H 2.529435 0.000000 8 H 3.082836 1.756679 0.000000 9 C 4.265239 2.801687 2.785250 0.000000 10 H 4.800792 3.146562 2.580726 1.101434 0.000000 11 H 4.451438 2.562929 3.084585 1.099260 1.761440 12 C 5.263389 4.215324 4.214785 1.530447 2.163081 13 C 6.627178 5.267036 5.264314 2.559075 2.828409 14 C 7.124841 5.415564 5.743221 3.148216 3.449707 15 H 8.212532 6.452880 6.709588 4.167681 4.323568 16 H 6.812991 4.818383 5.168619 2.902437 3.045772 17 H 6.951462 5.416659 6.035618 3.417903 4.006541 18 H 7.387276 6.246942 6.185618 3.503694 3.765238 19 H 5.360198 4.725586 4.433590 2.179168 2.595300 20 H 2.626568 2.515807 3.072313 2.154982 3.070626 21 H 3.133957 3.067233 2.518230 2.162202 2.517364 22 H 5.136081 4.348227 4.772560 2.199745 3.140831 23 O 5.302075 4.845333 5.657427 3.384579 4.430629 24 C 6.446812 6.159727 6.819488 4.401614 5.354137 25 H 7.304978 6.901764 7.704429 5.238121 6.181670 26 H 6.495192 6.633401 7.241932 5.044393 6.005659 27 H 6.952640 6.505071 6.916181 4.328761 5.128332 28 Br 7.754415 6.157810 5.557925 3.618130 3.070179 11 12 13 14 15 11 H 0.000000 12 C 2.167556 0.000000 13 C 2.835192 1.447417 0.000000 14 C 2.859166 2.544944 1.507398 0.000000 15 H 3.905319 3.471174 2.169564 1.092410 0.000000 16 H 2.370721 2.865646 2.170597 1.093302 1.775855 17 H 2.986576 2.768327 2.106502 1.099838 1.786679 18 H 3.877070 2.138643 1.087214 2.186153 2.447437 19 H 3.080674 1.097218 2.111629 3.480158 4.275952 20 H 2.506987 2.746262 4.120209 4.719175 5.796853 21 H 3.063512 2.775286 4.149868 5.125099 6.115765 22 H 2.458116 1.235283 2.101598 2.766893 3.724875 23 O 3.343827 2.692743 3.342601 3.596502 4.472972 24 C 4.504296 3.315430 3.654963 4.039824 4.684036 25 H 5.165557 4.184368 4.251715 4.310720 4.789410 26 H 5.280425 3.991145 4.524416 5.091857 5.742743 27 H 4.581468 2.973997 3.037137 3.651510 4.158168 28 Br 4.049585 3.165968 2.347293 3.045256 3.133153 16 17 18 19 20 16 H 0.000000 17 H 1.771895 0.000000 18 H 3.079075 2.629544 0.000000 19 H 3.876897 3.741242 2.379805 0.000000 20 H 4.646911 4.526330 4.820147 2.975070 0.000000 21 H 5.042165 5.281050 4.771683 2.510430 1.758346 22 H 3.224227 2.477574 2.579566 1.877680 2.514611 23 O 4.084349 2.866365 3.648931 3.210474 2.917737 24 C 4.797492 3.314027 3.546871 3.575110 4.055790 25 H 5.111784 3.426047 4.085423 4.568738 4.979682 26 H 5.832777 4.418718 4.329127 3.991251 4.315709 27 H 4.552550 3.160200 2.659170 3.096068 4.420257 28 Br 3.156260 4.072526 2.629935 3.359785 5.614439 21 22 23 24 25 21 H 0.000000 22 H 3.214954 0.000000 23 O 4.142083 1.458661 0.000000 24 C 5.015489 2.215789 1.370972 0.000000 25 H 6.058953 3.092957 2.090579 1.117430 0.000000 26 H 5.210228 2.951106 2.102116 1.119924 1.772155 27 H 5.024543 2.200041 2.092918 1.122577 1.767430 28 Br 4.983396 4.252859 5.623648 5.941302 6.555486 26 27 28 26 H 0.000000 27 H 1.770854 0.000000 28 Br 6.712222 5.193093 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 -2.358062 -0.630656 0.272273 2 6 0 -3.239650 -1.655802 -0.451099 3 6 0 -4.638973 -1.789371 0.159121 4 1 0 -5.244069 -2.528317 -0.379359 5 1 0 -4.583893 -2.104726 1.208714 6 1 0 -5.175951 -0.832958 0.129840 7 1 0 -3.328176 -1.374530 -1.510425 8 1 0 -2.740376 -2.635580 -0.437968 9 6 0 -0.946496 -0.508445 -0.315876 10 1 0 -0.436689 -1.483903 -0.274222 11 1 0 -1.029650 -0.248232 -1.380651 12 6 0 -0.102594 0.539623 0.413268 13 6 0 1.251205 0.773765 -0.042170 14 6 0 1.484118 1.109392 -1.493154 15 1 0 2.536829 1.309360 -1.705695 16 1 0 1.136536 0.316607 -2.160979 17 1 0 0.894311 2.012460 -1.708186 18 1 0 1.861598 1.352899 0.646349 19 1 0 -0.139383 0.387449 1.499259 20 1 0 -2.837770 0.357885 0.246711 21 1 0 -2.284135 -0.906953 1.335497 22 1 0 -0.661554 1.615950 0.178727 23 8 0 -1.368915 2.846018 -0.159304 24 6 0 -0.710057 3.794698 0.579261 25 1 0 -0.399111 4.691989 -0.009662 26 1 0 -1.294703 4.207383 1.440719 27 1 0 0.243538 3.425605 1.042519 28 35 0 2.571344 -1.146564 0.239528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7711141 0.4036418 0.2848864 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 784.4428951345 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000907 -0.001143 0.003162 Ang= 0.40 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= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1574 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2133 1982. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69825624 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025769 -0.000001284 -0.000026926 2 6 0.000007543 0.000006457 -0.000006004 3 6 -0.000003682 0.000020392 0.000001791 4 1 0.000001128 0.000026421 0.000009356 5 1 0.000002489 0.000010268 0.000012413 6 1 0.000003216 0.000016516 -0.000003441 7 1 -0.000004702 0.000011298 0.000005734 8 1 0.000006958 0.000002081 0.000008350 9 6 0.000069702 0.000065148 0.000012124 10 1 0.000023191 0.000009487 -0.000013930 11 1 -0.000049621 0.000015086 0.000001271 12 6 -0.000047896 -0.000265121 0.000116618 13 6 0.000248109 -0.000210504 -0.000244111 14 6 -0.000348263 0.000018256 0.000071461 15 1 -0.000020643 -0.000031402 -0.000065467 16 1 0.000050590 0.000069697 -0.000100210 17 1 0.000007867 0.000103441 0.000061262 18 1 -0.000183951 0.000144712 0.000054986 19 1 0.000051767 -0.000106738 0.000040803 20 1 0.000001930 0.000029691 0.000032539 21 1 0.000003201 -0.000030520 0.000006951 22 1 0.000346705 0.000071264 0.000017683 23 8 -0.000404907 -0.000086880 -0.000404980 24 6 0.000134472 0.000166901 -0.000065642 25 1 -0.000034301 -0.000029812 -0.000005827 26 1 0.000086929 -0.000045762 0.000148479 27 1 -0.000035270 -0.000051764 0.000285960 28 35 0.000061669 0.000072670 0.000048760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404980 RMS 0.000117067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338349 RMS 0.000089668 Search for a saddle point. Step number 84 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 67 68 70 71 72 73 74 75 76 77 78 79 80 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04832 0.00006 0.00053 0.00185 0.00213 Eigenvalues --- 0.00243 0.00273 0.00358 0.00455 0.00832 Eigenvalues --- 0.01486 0.01749 0.02172 0.02769 0.02791 Eigenvalues --- 0.03220 0.03605 0.03830 0.03967 0.03994 Eigenvalues --- 0.04012 0.04067 0.04205 0.04557 0.04712 Eigenvalues --- 0.04720 0.05076 0.05849 0.06228 0.06714 Eigenvalues --- 0.06859 0.07057 0.07260 0.07306 0.07479 Eigenvalues --- 0.07599 0.08209 0.08648 0.09917 0.10907 Eigenvalues --- 0.11508 0.11843 0.12486 0.12865 0.13442 Eigenvalues --- 0.13552 0.13694 0.14439 0.15277 0.16120 Eigenvalues --- 0.16612 0.18152 0.19944 0.22487 0.22840 Eigenvalues --- 0.26794 0.27339 0.27507 0.27773 0.28405 Eigenvalues --- 0.29398 0.30934 0.31204 0.32103 0.32234 Eigenvalues --- 0.32409 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33463 0.33515 0.33651 0.33699 0.34475 Eigenvalues --- 0.35184 0.37843 0.40670 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70906 -0.46319 -0.40414 0.11912 0.10848 A35 D61 D63 R26 D52 1 0.09129 0.08262 0.07614 -0.06324 0.06245 RFO step: Lambda0=4.055221461D-08 Lambda=-2.62376621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349232 RMS(Int)= 0.00058902 Iteration 2 RMS(Cart)= 0.00016618 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89775 -0.00003 0.00000 -0.00006 -0.00006 2.89769 R2 2.89897 0.00006 0.00000 0.00011 0.00011 2.89908 R3 2.07697 0.00002 0.00000 0.00003 0.00003 2.07700 R4 2.08063 0.00002 0.00000 0.00006 0.00006 2.08069 R5 2.89586 0.00002 0.00000 0.00004 0.00004 2.89590 R6 2.07794 0.00000 0.00000 0.00002 0.00002 2.07797 R7 2.07819 0.00000 0.00000 0.00001 0.00001 2.07820 R8 2.07194 -0.00000 0.00000 0.00000 0.00000 2.07194 R9 2.07365 0.00001 0.00000 0.00001 0.00001 2.07366 R10 2.07348 0.00001 0.00000 0.00001 0.00001 2.07349 R11 2.08141 -0.00002 0.00000 0.00008 0.00008 2.08149 R12 2.07730 0.00004 0.00000 0.00013 0.00013 2.07743 R13 2.89213 -0.00005 0.00000 -0.00013 -0.00013 2.89200 R14 2.73522 0.00020 0.00000 0.00028 0.00029 2.73551 R15 2.07344 0.00006 0.00000 0.00012 0.00012 2.07356 R16 2.33435 0.00007 0.00000 0.00355 0.00356 2.33791 R17 2.84857 0.00025 0.00000 0.00142 0.00145 2.85002 R18 2.05454 -0.00005 0.00000 0.00007 0.00007 2.05460 R19 4.43574 -0.00011 0.00000 -0.00456 -0.00456 4.43118 R20 2.06436 0.00005 0.00000 0.00012 0.00012 2.06447 R21 2.06604 -0.00008 0.00000 -0.00025 -0.00024 2.06580 R22 2.07839 0.00013 0.00000 0.00021 0.00019 2.07859 R23 5.96447 0.00002 0.00000 0.00371 0.00371 5.96817 R24 5.97191 0.00003 0.00000 0.07734 0.07730 6.04922 R25 2.75647 -0.00009 0.00000 -0.00495 -0.00494 2.75153 R26 2.59076 -0.00034 0.00000 0.00002 0.00005 2.59081 R27 2.11164 -0.00000 0.00000 -0.00020 -0.00020 2.11143 R28 2.11635 0.00002 0.00000 -0.00009 -0.00009 2.11626 R29 2.12136 -0.00012 0.00000 -0.00086 -0.00086 2.12051 A1 1.98384 0.00017 0.00000 0.00058 0.00058 1.98442 A2 1.91707 -0.00007 0.00000 -0.00009 -0.00009 1.91698 A3 1.90327 -0.00006 0.00000 -0.00014 -0.00014 1.90313 A4 1.89762 -0.00004 0.00000 -0.00052 -0.00052 1.89710 A5 1.90545 -0.00006 0.00000 -0.00010 -0.00010 1.90534 A6 1.85196 0.00004 0.00000 0.00026 0.00026 1.85222 A7 1.97730 -0.00008 0.00000 -0.00027 -0.00027 1.97703 A8 1.90682 0.00002 0.00000 0.00007 0.00007 1.90689 A9 1.90601 0.00003 0.00000 0.00020 0.00020 1.90621 A10 1.90965 0.00002 0.00000 -0.00003 -0.00003 1.90962 A11 1.90938 0.00002 0.00000 0.00001 0.00001 1.90939 A12 1.85037 -0.00001 0.00000 0.00004 0.00004 1.85041 A13 1.94671 0.00001 0.00000 0.00010 0.00010 1.94681 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93916 A15 1.93937 0.00000 0.00000 -0.00003 -0.00003 1.93933 A16 1.87945 -0.00000 0.00000 -0.00001 -0.00001 1.87943 A17 1.87997 -0.00000 0.00000 0.00000 0.00000 1.87997 A18 1.87611 -0.00001 0.00000 -0.00006 -0.00006 1.87605 A19 1.91861 0.00005 0.00000 -0.00005 -0.00005 1.91856 A20 1.89718 0.00011 0.00000 0.00022 0.00022 1.89740 A21 1.95981 -0.00024 0.00000 -0.00071 -0.00071 1.95909 A22 1.85593 -0.00003 0.00000 -0.00010 -0.00010 1.85583 A23 1.91054 0.00006 0.00000 0.00037 0.00037 1.91091 A24 1.91887 0.00006 0.00000 0.00030 0.00030 1.91917 A25 2.06759 0.00034 0.00000 0.00135 0.00132 2.06892 A26 1.93701 -0.00020 0.00000 -0.00087 -0.00086 1.93615 A27 1.83043 -0.00006 0.00000 -0.00047 -0.00048 1.82995 A28 1.94468 -0.00001 0.00000 0.00029 0.00029 1.94497 A29 1.79521 -0.00022 0.00000 -0.00216 -0.00212 1.79309 A30 1.86878 0.00014 0.00000 0.00186 0.00184 1.87062 A31 2.07535 0.00011 0.00000 0.00073 0.00076 2.07611 A32 1.99546 0.00006 0.00000 -0.00006 -0.00008 1.99539 A33 1.93471 -0.00006 0.00000 0.00022 0.00020 1.93491 A34 1.98694 -0.00017 0.00000 -0.00300 -0.00300 1.98394 A35 1.78316 -0.00002 0.00000 0.00105 0.00104 1.78420 A36 1.61484 0.00006 0.00000 0.00178 0.00179 1.61663 A37 1.95728 -0.00007 0.00000 -0.00073 -0.00075 1.95653 A38 1.95778 -0.00000 0.00000 0.00056 0.00056 1.95835 A39 1.86309 0.00004 0.00000 -0.00049 -0.00045 1.86264 A40 1.89680 0.00005 0.00000 0.00044 0.00045 1.89725 A41 1.90544 0.00003 0.00000 0.00037 0.00036 1.90581 A42 1.88124 -0.00005 0.00000 -0.00015 -0.00017 1.88107 A43 1.29435 0.00000 0.00000 -0.00208 -0.00207 1.29227 A44 1.88328 0.00003 0.00000 0.00003 0.00004 1.88332 A45 3.08165 -0.00018 0.00000 -0.00252 -0.00253 3.07913 A46 1.79840 0.00016 0.00000 0.00289 0.00298 1.80138 A47 1.98828 0.00010 0.00000 -0.00016 -0.00017 1.98811 A48 2.00258 -0.00011 0.00000 -0.00072 -0.00073 2.00186 A49 1.98563 -0.00030 0.00000 -0.00142 -0.00136 1.98427 A50 1.82840 0.00007 0.00000 0.00056 0.00056 1.82896 A51 1.81845 0.00004 0.00000 0.00083 0.00081 1.81925 A52 1.82057 0.00024 0.00000 0.00126 0.00125 1.82181 A53 1.53354 0.00000 0.00000 -0.01627 -0.01630 1.51724 A54 0.75803 0.00003 0.00000 -0.00012 -0.00012 0.75791 D1 3.12329 -0.00001 0.00000 0.00255 0.00255 3.12584 D2 -1.02615 -0.00002 0.00000 0.00238 0.00238 -1.02377 D3 0.99046 0.00000 0.00000 0.00258 0.00258 0.99304 D4 -1.02960 0.00001 0.00000 0.00221 0.00221 -1.02740 D5 1.10415 0.00001 0.00000 0.00204 0.00204 1.10618 D6 3.12076 0.00002 0.00000 0.00223 0.00223 3.12300 D7 0.99307 -0.00001 0.00000 0.00239 0.00239 0.99546 D8 3.12682 -0.00002 0.00000 0.00222 0.00222 3.12904 D9 -1.13975 0.00000 0.00000 0.00242 0.00242 -1.13733 D10 -1.02776 -0.00003 0.00000 0.00339 0.00339 -1.02437 D11 0.99708 0.00002 0.00000 0.00337 0.00337 1.00044 D12 3.12402 0.00002 0.00000 0.00343 0.00343 3.12745 D13 3.11439 -0.00003 0.00000 0.00350 0.00350 3.11789 D14 -1.14396 0.00002 0.00000 0.00348 0.00348 -1.14048 D15 0.98299 0.00001 0.00000 0.00355 0.00355 0.98653 D16 1.10125 -0.00003 0.00000 0.00353 0.00353 1.10478 D17 3.12608 0.00002 0.00000 0.00351 0.00351 3.12959 D18 -1.03016 0.00002 0.00000 0.00357 0.00357 -1.02658 D19 3.14135 -0.00001 0.00000 -0.00024 -0.00024 3.14111 D20 -1.04465 -0.00000 0.00000 -0.00020 -0.00020 -1.04485 D21 1.04338 -0.00001 0.00000 -0.00029 -0.00029 1.04308 D22 1.00918 0.00000 0.00000 -0.00013 -0.00013 1.00905 D23 3.10636 0.00001 0.00000 -0.00008 -0.00008 3.10627 D24 -1.08880 -0.00000 0.00000 -0.00018 -0.00018 -1.08898 D25 -1.01089 -0.00001 0.00000 -0.00016 -0.00016 -1.01105 D26 1.08629 -0.00001 0.00000 -0.00012 -0.00012 1.08617 D27 -3.10886 -0.00001 0.00000 -0.00021 -0.00021 -3.10908 D28 -3.13115 0.00005 0.00000 0.00331 0.00329 -3.12785 D29 0.86985 -0.00005 0.00000 0.00248 0.00247 0.87232 D30 -1.14236 -0.00009 0.00000 0.00097 0.00099 -1.14137 D31 1.01605 0.00010 0.00000 0.00360 0.00358 1.01963 D32 -1.26613 -0.00000 0.00000 0.00276 0.00276 -1.26338 D33 3.00483 -0.00004 0.00000 0.00126 0.00128 3.00611 D34 -1.01661 0.00007 0.00000 0.00332 0.00331 -1.01330 D35 2.98439 -0.00003 0.00000 0.00249 0.00249 2.98688 D36 0.97217 -0.00007 0.00000 0.00099 0.00101 0.97318 D37 0.94411 0.00000 0.00000 0.00044 0.00042 0.94454 D38 -2.91033 -0.00007 0.00000 -0.00393 -0.00393 -2.91426 D39 -1.11368 0.00000 0.00000 -0.00169 -0.00170 -1.11538 D40 -3.06035 0.00002 0.00000 0.00075 0.00074 -3.05962 D41 -0.63161 -0.00005 0.00000 -0.00361 -0.00362 -0.63522 D42 1.16504 0.00002 0.00000 -0.00137 -0.00139 1.16365 D43 -1.06375 0.00006 0.00000 0.00187 0.00185 -1.06190 D44 1.36499 -0.00001 0.00000 -0.00250 -0.00250 1.36249 D45 -3.12155 0.00006 0.00000 -0.00026 -0.00027 -3.12182 D46 -0.21403 -0.00025 0.00000 -0.09191 -0.09192 -0.30595 D47 1.95896 -0.00000 0.00000 -0.09164 -0.09165 1.86731 D48 -2.27318 -0.00006 0.00000 -0.09154 -0.09155 -2.36473 D49 3.09507 0.00001 0.00000 -0.00016 -0.00016 3.09491 D50 -1.04781 0.00002 0.00000 0.00029 0.00029 -1.04752 D51 1.00901 -0.00002 0.00000 0.00011 0.00012 1.00913 D52 0.66304 -0.00001 0.00000 0.00306 0.00305 0.66609 D53 2.80334 0.00001 0.00000 0.00351 0.00350 2.80685 D54 -1.42301 -0.00004 0.00000 0.00334 0.00333 -1.41969 D55 -1.05280 -0.00002 0.00000 0.00139 0.00139 -1.05142 D56 1.08750 -0.00001 0.00000 0.00184 0.00184 1.08934 D57 -3.13886 -0.00005 0.00000 0.00167 0.00166 -3.13719 D58 1.80259 0.00012 0.00000 0.00163 0.00166 1.80425 D59 -0.42591 0.00004 0.00000 -0.00006 -0.00005 -0.42597 D60 -2.43394 0.00020 0.00000 0.00243 0.00243 -2.43151 D61 -0.73304 0.00002 0.00000 0.00029 0.00029 -0.73275 D62 1.44115 -0.00002 0.00000 0.00006 0.00004 1.44119 D63 -2.77905 0.00001 0.00000 0.00066 0.00062 -2.77843 D64 0.34119 -0.00010 0.00000 -0.01005 -0.01008 0.33111 D65 -1.77808 -0.00006 0.00000 -0.00910 -0.00912 -1.78720 D66 2.44769 -0.00010 0.00000 -0.00974 -0.00976 2.43793 D67 0.61728 0.00004 0.00000 0.00079 0.00079 0.61807 D68 -2.60577 -0.00006 0.00000 -0.00489 -0.00495 -2.61073 D69 -3.02348 -0.00028 0.00000 0.05791 0.05787 -2.96561 D70 2.26956 -0.00001 0.00000 0.00539 0.00541 2.27497 D71 -1.90618 0.00008 0.00000 0.00546 0.00545 -1.90073 D72 0.18857 0.00008 0.00000 0.00548 0.00550 0.19406 D73 0.75767 0.00004 0.00000 -0.01374 -0.01375 0.74392 D74 -1.41760 0.00007 0.00000 -0.01327 -0.01327 -1.43087 D75 2.95244 -0.00011 0.00000 -0.01462 -0.01462 2.93782 Item Value Threshold Converged? Maximum Force 0.000338 0.000015 NO RMS Force 0.000090 0.000010 NO Maximum Displacement 0.076406 0.000060 NO RMS Displacement 0.013476 0.000040 NO Predicted change in Energy=-1.357039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038779 0.129663 0.137011 2 6 0 0.070660 -0.295216 1.606296 3 6 0 1.504672 -0.249366 2.144711 4 1 0 1.550092 -0.557587 3.195940 5 1 0 2.162839 -0.915933 1.573177 6 1 0 1.920678 0.763595 2.075522 7 1 0 -0.571106 0.353266 2.220102 8 1 0 -0.329667 -1.313223 1.719521 9 6 0 -1.467436 0.066359 -0.418403 10 1 0 -1.859892 -0.958928 -0.328892 11 1 0 -2.115724 0.700823 0.202644 12 6 0 -1.541527 0.515632 -1.879473 13 6 0 -2.831946 0.525731 -2.535353 14 6 0 -3.968931 1.284442 -1.898029 15 1 0 -4.874707 1.256657 -2.508186 16 1 0 -4.207389 0.909365 -0.899286 17 1 0 -3.634685 2.327212 -1.794199 18 1 0 -2.784329 0.637004 -3.615845 19 1 0 -0.786939 0.000185 -2.486872 20 1 0 0.341347 1.153770 0.015637 21 1 0 0.614888 -0.513385 -0.472518 22 1 0 -1.236915 1.714526 -1.858340 23 8 0 -0.895458 3.125354 -1.744140 24 6 0 -0.788444 3.528546 -3.050134 25 1 0 -1.362443 4.457764 -3.285691 26 1 0 0.256846 3.744551 -3.389009 27 1 0 -1.170227 2.773941 -3.787681 28 35 0 -3.707443 -1.644126 -2.689284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533394 0.000000 3 C 2.560618 1.532444 0.000000 4 H 3.514808 2.187356 1.096424 0.000000 5 H 2.828952 2.182568 1.097336 1.771223 0.000000 6 H 2.828280 2.182618 1.097241 1.771494 1.769691 7 H 2.161629 1.099613 2.162800 2.506271 3.082829 8 H 2.161220 1.099736 2.162725 2.506849 2.528210 9 C 1.534129 2.568244 3.937341 4.749553 4.255606 10 H 2.172221 2.812916 4.235856 4.920722 4.449953 11 H 2.155048 2.782554 4.216842 4.897104 4.774764 12 C 2.544294 3.925201 5.104763 6.039017 5.262366 13 C 3.885895 5.123703 6.427288 7.295448 6.626182 14 C 4.573947 5.576191 6.975431 7.733124 7.381702 15 H 5.626134 6.617698 8.038286 8.781036 8.420495 16 H 4.365680 5.102025 6.575425 7.216053 7.072807 17 H 4.635659 5.671867 6.968985 7.752771 7.447717 18 H 4.677539 6.024181 7.236380 8.161781 7.335669 19 H 2.731532 4.192465 5.173521 6.169860 5.101418 20 H 1.099101 2.168646 2.802690 3.808430 3.166613 21 H 1.101052 2.159919 2.776925 3.786047 2.596742 22 H 2.815803 4.213374 5.234271 6.202875 5.500268 23 O 3.639615 4.884578 5.680891 6.629417 6.057209 24 C 4.719354 6.086178 6.820368 7.821680 7.059637 25 H 5.674455 6.969659 7.737357 8.697595 8.056851 26 H 5.058422 6.427088 6.937615 7.971351 7.069386 27 H 4.865757 6.328863 7.175566 8.201840 7.311860 28 Br 4.959170 5.877553 7.244240 7.966060 7.291026 6 7 8 9 10 6 H 0.000000 7 H 2.529479 0.000000 8 H 3.082850 1.756718 0.000000 9 C 4.264401 2.801326 2.787199 0.000000 10 H 4.800104 3.143277 2.581300 1.101474 0.000000 11 H 4.450186 2.564523 3.089870 1.099328 1.761463 12 C 5.262160 4.215993 4.214982 1.530380 2.163327 13 C 6.626023 5.268348 5.267552 2.560154 2.831532 14 C 7.123755 5.419530 5.751415 3.151269 3.455856 15 H 8.211623 6.457074 6.718272 4.170552 4.329810 16 H 6.813512 4.823109 5.180229 2.906760 3.053950 17 H 6.948503 5.421862 6.043355 3.420708 4.011948 18 H 7.385443 6.247971 6.188286 3.504780 3.769037 19 H 5.359983 4.725130 4.430336 2.178536 2.593839 20 H 2.624814 2.516554 3.072382 2.154657 3.070446 21 H 3.135008 3.067225 2.517333 2.162198 2.518664 22 H 5.133219 4.350864 4.774039 2.200685 3.142398 23 O 5.300787 4.848184 5.658448 3.382631 4.428816 24 C 6.423134 6.156706 6.811961 4.401566 5.356359 25 H 7.291665 6.912806 7.708636 5.245647 6.191177 26 H 6.443255 6.606697 7.212639 5.032569 5.997300 27 H 6.926206 6.504773 6.909466 4.332594 5.135481 28 Br 7.757335 6.158592 5.563850 3.619433 3.074800 11 12 13 14 15 11 H 0.000000 12 C 2.167766 0.000000 13 C 2.835534 1.447571 0.000000 14 C 2.861435 2.546312 1.508164 0.000000 15 H 3.907626 3.471958 2.169762 1.092472 0.000000 16 H 2.373352 2.867510 2.171575 1.093176 1.776087 17 H 2.989944 2.769549 2.106901 1.099941 1.787042 18 H 3.877107 2.138756 1.087250 2.184799 2.445518 19 H 3.080594 1.097280 2.112014 3.481541 4.276567 20 H 2.505460 2.746611 4.119680 4.717805 5.795471 21 H 3.063721 2.772818 4.149182 5.125978 6.116588 22 H 2.459177 1.237167 2.101357 2.765946 3.723637 23 O 3.340265 2.691908 3.336771 3.585927 4.462087 24 C 4.509795 3.318920 3.668487 4.059414 4.706669 25 H 5.181749 4.189264 4.264192 4.334670 4.815351 26 H 5.271939 3.992338 4.542044 5.111981 5.770468 27 H 4.595049 2.979778 3.063345 3.690817 4.202669 28 Br 4.049148 3.164102 2.344882 3.044827 3.132067 16 17 18 19 20 16 H 0.000000 17 H 1.771764 0.000000 18 H 3.078794 2.626462 0.000000 19 H 3.878985 3.742260 2.381111 0.000000 20 H 4.646269 4.523417 4.819186 2.977639 0.000000 21 H 5.045860 5.279649 4.770594 2.507288 1.758557 22 H 3.223629 2.475641 2.577667 1.880557 2.513394 23 O 4.073484 2.853577 3.641839 3.214048 2.917815 24 C 4.814088 3.334916 3.558736 3.573038 4.039176 25 H 5.136126 3.453533 4.090106 4.565012 4.971725 26 H 5.845203 4.438049 4.353969 3.990440 4.279124 27 H 4.587355 3.201107 2.683533 3.087513 4.401708 28 Br 3.158221 4.071608 2.629488 3.357688 5.615827 21 22 23 24 25 21 H 0.000000 22 H 3.211427 0.000000 23 O 4.139877 1.456046 0.000000 24 C 4.995063 2.216341 1.370998 0.000000 25 H 6.044510 3.094907 2.090400 1.117322 0.000000 26 H 5.173406 2.948775 2.101619 1.119878 1.772412 27 H 4.998344 2.202081 2.091661 1.122124 1.767541 28 Br 4.987501 4.251413 5.616804 5.950403 6.564129 26 27 28 26 H 0.000000 27 H 1.771316 0.000000 28 Br 6.726294 5.211838 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 -2.356133 -0.635017 0.269707 2 6 0 -3.235606 -1.665714 -0.448269 3 6 0 -4.636530 -1.794489 0.159358 4 1 0 -5.240464 -2.537328 -0.375058 5 1 0 -4.584186 -2.101949 1.211440 6 1 0 -5.173213 -0.838204 0.121577 7 1 0 -3.321404 -1.392489 -1.509936 8 1 0 -2.736471 -2.645411 -0.426378 9 6 0 -0.943846 -0.513972 -0.317101 10 1 0 -0.433772 -1.489184 -0.272025 11 1 0 -1.025563 -0.256826 -1.382802 12 6 0 -0.102054 0.536591 0.410750 13 6 0 1.251307 0.774931 -0.044297 14 6 0 1.484893 1.111630 -1.495721 15 1 0 2.537463 1.314710 -1.706317 16 1 0 1.140267 0.318497 -2.164457 17 1 0 0.892581 2.013182 -1.710756 18 1 0 1.858380 1.359526 0.642597 19 1 0 -0.139129 0.384909 1.496862 20 1 0 -2.837006 0.352771 0.237196 21 1 0 -2.283209 -0.904712 1.334725 22 1 0 -0.663392 1.613088 0.172771 23 8 0 -1.367042 2.839123 -0.176211 24 6 0 -0.742312 3.788176 0.591023 25 1 0 -0.425479 4.695075 0.020445 26 1 0 -1.357926 4.184218 1.438547 27 1 0 0.201185 3.424866 1.077830 28 35 0 2.577410 -1.137729 0.241449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7727820 0.4028541 0.2848554 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 784.4070366008 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000163 0.000362 -0.001652 Ang= 0.19 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= 13945008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 256 246. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 832 175. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826732 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000386 0.000017994 -0.000007759 2 6 0.000001631 0.000021181 0.000007304 3 6 -0.000001275 0.000012021 0.000004454 4 1 -0.000002890 0.000023825 0.000009167 5 1 -0.000000496 0.000010264 0.000013067 6 1 -0.000000993 0.000014814 -0.000000638 7 1 -0.000000031 0.000010803 0.000005348 8 1 -0.000001772 0.000010202 0.000003140 9 6 -0.000012072 0.000029608 -0.000012815 10 1 0.000016110 0.000000725 -0.000014052 11 1 -0.000031541 -0.000001112 0.000002403 12 6 -0.000024538 -0.000044635 0.000055748 13 6 0.000037430 -0.000001586 -0.000021196 14 6 -0.000040986 -0.000052234 -0.000016698 15 1 -0.000008119 -0.000025704 -0.000007898 16 1 0.000023787 -0.000019356 -0.000030198 17 1 0.000019414 0.000000497 -0.000001114 18 1 -0.000027197 0.000017099 0.000006190 19 1 0.000004818 -0.000023364 -0.000002544 20 1 -0.000003973 0.000016836 0.000002383 21 1 0.000003561 -0.000006031 0.000014407 22 1 0.000121359 -0.000040066 -0.000031346 23 8 -0.000084803 -0.000021698 0.000002997 24 6 0.000031131 0.000027802 -0.000047059 25 1 -0.000011169 -0.000002867 -0.000012997 26 1 0.000009842 -0.000006467 0.000005650 27 1 -0.000034428 -0.000032279 0.000037211 28 35 0.000017587 0.000063729 0.000036845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121359 RMS 0.000027024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055614 RMS 0.000013093 Search for a saddle point. Step number 85 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 71 72 73 74 75 76 77 78 79 80 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04827 -0.00006 0.00090 0.00181 0.00210 Eigenvalues --- 0.00230 0.00274 0.00354 0.00400 0.00825 Eigenvalues --- 0.01481 0.01706 0.02155 0.02749 0.02780 Eigenvalues --- 0.03216 0.03601 0.03817 0.03967 0.03994 Eigenvalues --- 0.04009 0.04065 0.04194 0.04532 0.04712 Eigenvalues --- 0.04720 0.05061 0.05840 0.06194 0.06644 Eigenvalues --- 0.06855 0.07053 0.07249 0.07306 0.07478 Eigenvalues --- 0.07592 0.08209 0.08631 0.09914 0.10891 Eigenvalues --- 0.11485 0.11824 0.12486 0.12836 0.13442 Eigenvalues --- 0.13551 0.13690 0.14436 0.15247 0.16120 Eigenvalues --- 0.16612 0.18137 0.19945 0.22475 0.22831 Eigenvalues --- 0.26792 0.27339 0.27505 0.27773 0.28404 Eigenvalues --- 0.29395 0.30931 0.31196 0.32102 0.32234 Eigenvalues --- 0.32409 0.32853 0.33230 0.33301 0.33326 Eigenvalues --- 0.33462 0.33515 0.33644 0.33699 0.34475 Eigenvalues --- 0.35183 0.37810 0.40619 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70890 0.46296 0.40451 -0.11913 -0.10865 A35 D61 D63 R26 D52 1 -0.09119 -0.08235 -0.07566 0.06334 -0.06306 RFO step: Lambda0=1.800277885D-09 Lambda=-5.61695468D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.03910553 RMS(Int)= 0.17733933 Iteration 2 RMS(Cart)= 0.01039689 RMS(Int)= 0.14725600 Iteration 3 RMS(Cart)= 0.00616312 RMS(Int)= 0.11688337 Iteration 4 RMS(Cart)= 0.00488255 RMS(Int)= 0.08606098 Iteration 5 RMS(Cart)= 0.00464624 RMS(Int)= 0.05468825 Iteration 6 RMS(Cart)= 0.00473776 RMS(Int)= 0.02292354 Iteration 7 RMS(Cart)= 0.00335945 RMS(Int)= 0.00230576 Iteration 8 RMS(Cart)= 0.00035034 RMS(Int)= 0.00230308 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00230308 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00230308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 -0.00001 0.00000 0.00014 0.00014 2.89783 R2 2.89908 0.00000 0.00000 -0.00036 -0.00036 2.89872 R3 2.07700 0.00001 0.00000 0.00053 0.00053 2.07753 R4 2.08069 0.00000 0.00000 -0.00036 -0.00036 2.08033 R5 2.89590 0.00000 0.00000 -0.00024 -0.00024 2.89565 R6 2.07797 -0.00000 0.00000 -0.00001 -0.00001 2.07796 R7 2.07820 0.00000 0.00000 -0.00011 -0.00011 2.07809 R8 2.07194 -0.00000 0.00000 -0.00003 -0.00003 2.07192 R9 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 0.00000 0.00000 -0.00009 -0.00009 2.07340 R11 2.08149 -0.00001 0.00000 -0.00032 -0.00032 2.08116 R12 2.07743 0.00002 0.00000 -0.00063 -0.00063 2.07680 R13 2.89200 -0.00005 0.00000 0.00093 0.00093 2.89293 R14 2.73551 -0.00000 0.00000 -0.00189 -0.00109 2.73442 R15 2.07356 0.00001 0.00000 -0.00016 -0.00016 2.07339 R16 2.33791 -0.00002 0.00000 -0.00628 -0.00758 2.33032 R17 2.85002 0.00000 0.00000 -0.00647 -0.00793 2.84209 R18 2.05460 -0.00001 0.00000 -0.00079 -0.00079 2.05382 R19 4.43118 -0.00004 0.00000 0.05206 0.05164 4.48282 R20 2.06447 0.00001 0.00000 -0.00045 -0.00045 2.06402 R21 2.06580 -0.00001 0.00000 0.00174 0.00151 2.06731 R22 2.07859 0.00001 0.00000 -0.00158 -0.00050 2.07809 R23 5.96817 -0.00004 0.00000 0.04055 0.04156 6.00974 R24 6.04922 -0.00002 0.00000 -0.10066 -0.09926 5.94995 R25 2.75153 -0.00002 0.00000 0.01135 0.01004 2.76157 R26 2.59081 0.00001 0.00000 0.00089 -0.00121 2.58960 R27 2.11143 0.00001 0.00000 -0.00043 -0.00043 2.11101 R28 2.11626 0.00001 0.00000 -0.00047 -0.00047 2.11580 R29 2.12051 0.00001 0.00000 0.00176 0.00165 2.12215 A1 1.98442 0.00002 0.00000 -0.00265 -0.00264 1.98178 A2 1.91698 -0.00001 0.00000 -0.00152 -0.00152 1.91546 A3 1.90313 -0.00001 0.00000 0.00043 0.00044 1.90356 A4 1.89710 -0.00000 0.00000 0.00276 0.00276 1.89986 A5 1.90534 -0.00001 0.00000 0.00187 0.00187 1.90721 A6 1.85222 0.00001 0.00000 -0.00077 -0.00077 1.85145 A7 1.97703 -0.00001 0.00000 0.00119 0.00119 1.97822 A8 1.90689 0.00000 0.00000 -0.00044 -0.00044 1.90645 A9 1.90621 0.00000 0.00000 -0.00095 -0.00095 1.90526 A10 1.90962 0.00000 0.00000 -0.00005 -0.00005 1.90957 A11 1.90939 0.00000 0.00000 0.00019 0.00019 1.90958 A12 1.85041 -0.00000 0.00000 -0.00001 -0.00002 1.85040 A13 1.94681 0.00000 0.00000 -0.00058 -0.00058 1.94623 A14 1.93916 -0.00000 0.00000 0.00026 0.00026 1.93943 A15 1.93933 0.00000 0.00000 0.00011 0.00011 1.93944 A16 1.87943 -0.00000 0.00000 -0.00007 -0.00007 1.87936 A17 1.87997 -0.00000 0.00000 0.00011 0.00011 1.88008 A18 1.87605 -0.00000 0.00000 0.00019 0.00019 1.87624 A19 1.91856 0.00001 0.00000 0.00026 0.00026 1.91882 A20 1.89740 0.00002 0.00000 -0.00249 -0.00248 1.89492 A21 1.95909 -0.00003 0.00000 0.00529 0.00529 1.96438 A22 1.85583 -0.00000 0.00000 0.00038 0.00037 1.85621 A23 1.91091 0.00000 0.00000 -0.00173 -0.00174 1.90918 A24 1.91917 0.00000 0.00000 -0.00199 -0.00199 1.91718 A25 2.06892 -0.00001 0.00000 -0.00536 -0.00355 2.06537 A26 1.93615 0.00001 0.00000 0.00406 0.00346 1.93961 A27 1.82995 -0.00000 0.00000 0.00229 0.00034 1.83029 A28 1.94497 0.00001 0.00000 -0.00277 -0.00321 1.94175 A29 1.79309 -0.00001 0.00000 0.00863 0.00716 1.80025 A30 1.87062 0.00000 0.00000 -0.00657 -0.00387 1.86675 A31 2.07611 0.00001 0.00000 -0.00185 -0.00227 2.07385 A32 1.99539 0.00002 0.00000 0.00227 0.00293 1.99832 A33 1.93491 -0.00001 0.00000 -0.01080 -0.01031 1.92460 A34 1.98394 -0.00002 0.00000 0.01371 0.01258 1.99652 A35 1.78420 -0.00001 0.00000 0.01039 0.01074 1.79493 A36 1.61663 0.00001 0.00000 -0.01954 -0.01948 1.59716 A37 1.95653 -0.00001 0.00000 0.00710 0.00796 1.96449 A38 1.95835 0.00001 0.00000 -0.00105 -0.00077 1.95757 A39 1.86264 0.00000 0.00000 -0.00432 -0.00954 1.85310 A40 1.89725 0.00000 0.00000 -0.00013 -0.00055 1.89670 A41 1.90581 0.00001 0.00000 0.00177 0.00226 1.90807 A42 1.88107 -0.00002 0.00000 -0.00377 0.00034 1.88141 A43 1.29227 -0.00001 0.00000 0.01233 0.01160 1.30387 A44 1.88332 0.00000 0.00000 -0.03690 -0.04847 1.83485 A45 3.07913 -0.00006 0.00000 0.01104 -0.00284 3.07628 A46 1.80138 -0.00000 0.00000 -0.00463 -0.00106 1.80032 A47 1.98811 0.00001 0.00000 0.00032 -0.00276 1.98535 A48 2.00186 -0.00000 0.00000 -0.00109 0.00045 2.00230 A49 1.98427 -0.00005 0.00000 0.00484 0.00797 1.99223 A50 1.82896 0.00001 0.00000 0.00029 0.00036 1.82932 A51 1.81925 0.00001 0.00000 -0.00101 0.00012 1.81938 A52 1.82181 0.00003 0.00000 -0.00393 -0.00694 1.81487 A53 1.51724 0.00001 0.00000 -0.04610 -0.03483 1.48241 A54 0.75791 0.00001 0.00000 -0.00772 -0.00803 0.74987 D1 3.12584 -0.00001 0.00000 0.02635 0.02635 -3.13100 D2 -1.02377 -0.00001 0.00000 0.02678 0.02678 -0.99699 D3 0.99304 -0.00001 0.00000 0.02599 0.02599 1.01903 D4 -1.02740 -0.00000 0.00000 0.02695 0.02695 -1.00044 D5 1.10618 -0.00000 0.00000 0.02738 0.02738 1.13357 D6 3.12300 -0.00000 0.00000 0.02659 0.02659 -3.13360 D7 0.99546 -0.00001 0.00000 0.02543 0.02543 1.02089 D8 3.12904 -0.00000 0.00000 0.02586 0.02586 -3.12828 D9 -1.13733 -0.00000 0.00000 0.02507 0.02507 -1.11226 D10 -1.02437 -0.00001 0.00000 0.00716 0.00716 -1.01721 D11 1.00044 0.00000 0.00000 0.00634 0.00634 1.00678 D12 3.12745 -0.00000 0.00000 0.00556 0.00556 3.13302 D13 3.11789 -0.00001 0.00000 0.00888 0.00889 3.12678 D14 -1.14048 0.00000 0.00000 0.00807 0.00807 -1.13241 D15 0.98653 -0.00000 0.00000 0.00729 0.00729 0.99382 D16 1.10478 -0.00001 0.00000 0.00728 0.00728 1.11206 D17 3.12959 -0.00000 0.00000 0.00646 0.00646 3.13606 D18 -1.02658 -0.00001 0.00000 0.00569 0.00568 -1.02090 D19 3.14111 -0.00000 0.00000 0.01656 0.01656 -3.12551 D20 -1.04485 -0.00000 0.00000 0.01626 0.01626 -1.02859 D21 1.04308 -0.00000 0.00000 0.01674 0.01674 1.05983 D22 1.00905 -0.00000 0.00000 0.01635 0.01635 1.02539 D23 3.10627 -0.00000 0.00000 0.01605 0.01605 3.12232 D24 -1.08898 -0.00000 0.00000 0.01653 0.01653 -1.07245 D25 -1.01105 -0.00000 0.00000 0.01629 0.01629 -0.99477 D26 1.08617 -0.00000 0.00000 0.01599 0.01599 1.10216 D27 -3.10908 -0.00001 0.00000 0.01647 0.01647 -3.09261 D28 -3.12785 0.00002 0.00000 0.00780 0.00871 -3.11915 D29 0.87232 0.00000 0.00000 0.01291 0.01336 0.88568 D30 -1.14137 -0.00000 0.00000 0.01742 0.01606 -1.12531 D31 1.01963 0.00002 0.00000 0.00510 0.00601 1.02564 D32 -1.26338 0.00000 0.00000 0.01021 0.01066 -1.25271 D33 3.00611 -0.00000 0.00000 0.01472 0.01337 3.01948 D34 -1.01330 0.00002 0.00000 0.00680 0.00771 -1.00559 D35 2.98688 0.00001 0.00000 0.01191 0.01236 2.99923 D36 0.97318 0.00000 0.00000 0.01642 0.01506 0.98824 D37 0.94454 -0.00003 0.00000 -0.02407 -0.02236 0.92218 D38 -2.91426 -0.00003 0.00000 0.00053 0.00088 -2.91338 D39 -1.11538 -0.00001 0.00000 -0.02784 -0.02670 -1.14209 D40 -3.05962 -0.00001 0.00000 -0.02614 -0.02401 -3.08362 D41 -0.63522 -0.00001 0.00000 -0.00153 -0.00077 -0.63600 D42 1.16365 0.00000 0.00000 -0.02991 -0.02835 1.13530 D43 -1.06190 -0.00001 0.00000 -0.03031 -0.02604 -1.08795 D44 1.36249 -0.00001 0.00000 -0.00571 -0.00281 1.35968 D45 -3.12182 0.00000 0.00000 -0.03408 -0.03039 3.13097 D46 -0.30595 0.00000 0.00000 -1.30505 -1.30332 -1.60927 D47 1.86731 -0.00002 0.00000 -1.30595 -1.30374 0.56357 D48 -2.36473 -0.00001 0.00000 -1.30777 -1.30564 2.61282 D49 3.09491 0.00001 0.00000 -0.01378 -0.01400 3.08091 D50 -1.04752 0.00002 0.00000 -0.00945 -0.00934 -1.05686 D51 1.00913 -0.00000 0.00000 -0.01728 -0.01522 0.99391 D52 0.66609 -0.00000 0.00000 -0.03386 -0.03349 0.63260 D53 2.80685 0.00000 0.00000 -0.02953 -0.02883 2.77802 D54 -1.41969 -0.00002 0.00000 -0.03736 -0.03471 -1.45440 D55 -1.05142 -0.00000 0.00000 -0.02064 -0.02023 -1.07165 D56 1.08934 0.00000 0.00000 -0.01631 -0.01557 1.07377 D57 -3.13719 -0.00002 0.00000 -0.02415 -0.02145 3.12454 D58 1.80425 -0.00000 0.00000 0.00104 0.00085 1.80510 D59 -0.42597 0.00000 0.00000 0.00267 0.00254 -0.42342 D60 -2.43151 0.00002 0.00000 -0.00799 -0.00691 -2.43842 D61 -0.73275 -0.00000 0.00000 0.00841 0.00828 -0.72447 D62 1.44119 -0.00000 0.00000 0.01669 0.01756 1.45875 D63 -2.77843 0.00000 0.00000 0.01663 0.02014 -2.75829 D64 0.33111 -0.00002 0.00000 0.04925 0.04918 0.38029 D65 -1.78720 -0.00002 0.00000 0.04229 0.04401 -1.74319 D66 2.43793 -0.00002 0.00000 0.04360 0.04323 2.48116 D67 0.61807 0.00000 0.00000 -0.01051 -0.01039 0.60768 D68 -2.61073 -0.00001 0.00000 -0.11312 -0.11373 -2.72446 D69 -2.96561 -0.00001 0.00000 1.36110 1.36664 -1.59898 D70 2.27497 -0.00000 0.00000 -0.03685 -0.04007 2.23490 D71 -1.90073 0.00001 0.00000 -0.03706 -0.04143 -1.94216 D72 0.19406 0.00001 0.00000 -0.03939 -0.04417 0.14990 D73 0.74392 -0.00000 0.00000 0.06132 0.05576 0.79968 D74 -1.43087 0.00001 0.00000 0.05868 0.05423 -1.37664 D75 2.93782 -0.00001 0.00000 0.06015 0.05629 2.99411 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.301110 0.000060 NO RMS Displacement 0.063011 0.000040 NO Predicted change in Energy=-2.445666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023200 0.115746 0.153924 2 6 0 0.062907 -0.331046 1.618329 3 6 0 1.484338 -0.274462 2.187820 4 1 0 1.513903 -0.614975 3.229594 5 1 0 2.167386 -0.909861 1.610018 6 1 0 1.881288 0.748013 2.159287 7 1 0 -0.600630 0.298483 2.228696 8 1 0 -0.325570 -1.356039 1.706451 9 6 0 -1.446529 0.074966 -0.416550 10 1 0 -1.853308 -0.945487 -0.338604 11 1 0 -2.090830 0.713158 0.204238 12 6 0 -1.507964 0.536517 -1.874895 13 6 0 -2.797843 0.574426 -2.529546 14 6 0 -3.923488 1.323447 -1.870906 15 1 0 -4.830287 1.337201 -2.479590 16 1 0 -4.169150 0.916442 -0.885626 17 1 0 -3.564655 2.353230 -1.729230 18 1 0 -2.752013 0.691356 -3.609098 19 1 0 -0.766053 0.009807 -2.488065 20 1 0 0.370688 1.137210 0.053437 21 1 0 0.631501 -0.524960 -0.456620 22 1 0 -1.173304 1.723031 -1.845629 23 8 0 -0.869056 3.151727 -1.802784 24 6 0 -0.869829 3.510454 -3.125354 25 1 0 -1.521783 4.388540 -3.353009 26 1 0 0.134596 3.785459 -3.536544 27 1 0 -1.236340 2.706982 -3.819054 28 35 0 -3.676743 -1.618745 -2.741464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533466 0.000000 3 C 2.561575 1.532314 0.000000 4 H 3.515165 2.186819 1.096411 0.000000 5 H 2.823251 2.182642 1.097334 1.771165 0.000000 6 H 2.836956 2.182547 1.097195 1.771515 1.769773 7 H 2.161364 1.099608 2.162644 2.511464 3.082981 8 H 2.160536 1.099678 2.162705 2.500560 2.534404 9 C 1.533939 2.565926 3.936347 4.747056 4.258784 10 H 2.172117 2.806957 4.239455 4.917254 4.468152 11 H 2.152795 2.780036 4.206164 4.889869 4.768943 12 C 2.549055 3.927202 5.110500 6.042634 5.267336 13 C 3.887163 5.119437 6.427381 7.292017 6.632691 14 C 4.557491 5.550086 6.947744 7.703103 7.362285 15 H 5.615642 6.596919 8.016026 8.755257 8.410804 16 H 4.348641 5.073098 6.544177 7.181738 7.050908 17 H 4.592876 5.618781 6.909441 7.693629 7.392878 18 H 4.683811 6.024539 7.244566 8.165307 7.348711 19 H 2.746482 4.203073 5.197016 6.187097 5.123001 20 H 1.099379 2.167808 2.790811 3.803297 3.137128 21 H 1.100864 2.160165 2.789829 3.791426 2.603476 22 H 2.811462 4.212654 5.227021 6.200422 5.480312 23 O 3.709631 4.970139 5.762131 6.722452 6.112585 24 C 4.795257 6.174921 6.935237 7.942714 7.154551 25 H 5.727225 7.035619 7.840991 8.808020 8.143381 26 H 5.206846 6.597231 7.146545 8.188219 7.257090 27 H 4.895995 6.362609 7.236963 8.263333 7.358106 28 Br 4.973942 5.886505 7.262347 7.975204 7.320639 6 7 8 9 10 6 H 0.000000 7 H 2.523255 0.000000 8 H 3.082583 1.756656 0.000000 9 C 4.261725 2.786185 2.794898 0.000000 10 H 4.801522 3.115717 2.585496 1.101303 0.000000 11 H 4.427319 2.547760 3.107147 1.098995 1.761306 12 C 5.273176 4.209439 4.219700 1.530874 2.162357 13 C 6.626428 5.248309 5.270910 2.557393 2.828870 14 C 7.090064 5.375748 5.737782 3.131961 3.432441 15 H 8.179949 6.413804 6.713342 4.159230 4.319362 16 H 6.775519 4.776526 5.162959 2.888040 3.021446 17 H 6.881540 5.354681 6.004520 3.376400 3.967881 18 H 7.398984 6.233990 6.191487 3.503797 3.766040 19 H 5.399189 4.728481 4.433230 2.181392 2.591311 20 H 2.620686 2.525603 3.071404 2.156740 3.072048 21 H 3.166291 3.067104 2.507101 2.163268 2.522904 22 H 5.130355 4.354011 4.776672 2.198417 3.139191 23 O 5.388900 4.946300 5.738472 3.423679 4.460912 24 C 6.567127 6.249406 6.879340 4.412798 5.346832 25 H 7.430999 6.980868 7.747854 5.218752 6.135828 26 H 6.687264 6.777724 7.357700 5.099223 6.046522 27 H 7.021234 6.540663 6.918732 4.306823 5.082785 28 Br 7.778856 6.151481 5.575241 3.639744 3.090619 11 12 13 14 15 11 H 0.000000 12 C 2.166502 0.000000 13 C 2.827134 1.446994 0.000000 14 C 2.835015 2.540479 1.503967 0.000000 15 H 3.885484 3.470531 2.171440 1.092232 0.000000 16 H 2.355534 2.864421 2.167932 1.093974 1.776193 17 H 2.932626 2.748026 2.095865 1.099676 1.788066 18 H 3.870294 2.139882 1.086834 2.189339 2.451965 19 H 3.081921 1.097193 2.109191 3.475044 4.275517 20 H 2.502325 2.758374 4.126513 4.709323 5.788468 21 H 3.062802 2.777687 4.155246 5.115147 6.114833 22 H 2.462449 1.233155 2.103845 2.779176 3.731528 23 O 3.386368 2.693089 3.300134 3.560449 4.409299 24 C 4.516845 3.288642 3.562652 3.959984 4.563471 25 H 5.146480 4.125905 4.105348 4.166486 4.584727 26 H 5.327758 4.001837 4.463628 5.030298 5.635706 27 H 4.570817 2.926508 2.940905 3.595861 4.072705 28 Br 4.077996 3.178002 2.372208 3.078189 3.183844 16 17 18 19 20 16 H 0.000000 17 H 1.772411 0.000000 18 H 3.078350 2.637446 0.000000 19 H 3.869220 3.728222 2.380181 0.000000 20 H 4.641196 4.488154 4.833653 3.003739 0.000000 21 H 5.030699 5.245116 4.781810 2.523074 1.758121 22 H 3.247658 2.475735 2.581957 1.874491 2.516654 23 O 4.090023 2.812341 3.586324 3.217435 3.006792 24 C 4.757183 3.248141 3.424024 3.559697 4.156426 25 H 5.015176 3.309451 3.904896 4.526871 5.075083 26 H 5.812129 4.359142 4.232168 4.020699 4.467317 27 H 4.518009 3.148580 2.530631 3.044250 4.476930 28 Br 3.180216 4.100459 2.635238 3.344922 5.638124 21 22 23 24 25 21 H 0.000000 22 H 3.200020 0.000000 23 O 4.193072 1.461360 0.000000 24 C 5.065639 2.219161 1.370356 0.000000 25 H 6.096571 3.081975 2.087811 1.117097 0.000000 26 H 5.320954 2.970421 2.101156 1.119631 1.772282 27 H 5.023966 2.206023 2.097151 1.122995 1.768138 28 Br 4.997783 4.270503 5.614412 5.859592 6.411342 26 27 28 26 H 0.000000 27 H 1.767028 0.000000 28 Br 6.660621 5.082192 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 -2.394016 -0.582920 0.282758 2 6 0 -3.294183 -1.598281 -0.431567 3 6 0 -4.705824 -1.679225 0.158946 4 1 0 -5.317773 -2.424441 -0.362865 5 1 0 -4.675217 -1.957074 1.220080 6 1 0 -5.221101 -0.713339 0.085519 7 1 0 -3.358540 -1.337996 -1.497986 8 1 0 -2.822904 -2.590957 -0.389372 9 6 0 -0.984167 -0.487430 -0.314045 10 1 0 -0.494144 -1.473104 -0.279515 11 1 0 -1.071280 -0.222254 -1.377005 12 6 0 -0.109347 0.540585 0.408071 13 6 0 1.239165 0.752875 -0.071763 14 6 0 1.449908 1.065461 -1.527714 15 1 0 2.496852 1.265742 -1.765972 16 1 0 1.089938 0.263048 -2.178355 17 1 0 0.850643 1.963169 -1.738164 18 1 0 1.874620 1.317841 0.605155 19 1 0 -0.124727 0.380335 1.493389 20 1 0 -2.860387 0.412203 0.253390 21 1 0 -2.320450 -0.853899 1.347211 22 1 0 -0.656231 1.625484 0.196924 23 8 0 -1.248081 2.921083 -0.129744 24 6 0 -0.480144 3.803516 0.584022 25 1 0 -0.071776 4.643058 -0.029420 26 1 0 -1.009030 4.302157 1.435615 27 1 0 0.426561 3.342738 1.060140 28 35 0 2.540607 -1.205682 0.240770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7621898 0.4046882 0.2846174 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 783.4165336773 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999856 0.000529 -0.002872 0.016722 Ang= 1.95 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= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1748 512. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2154 2153. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69798438 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037979 -0.000009173 -0.000173527 2 6 -0.000024023 -0.000057508 0.000029260 3 6 0.000033167 -0.000027367 -0.000036920 4 1 0.000003871 0.000073181 0.000018249 5 1 -0.000005144 -0.000032977 0.000034976 6 1 0.000030580 0.000003795 -0.000051903 7 1 0.000057886 0.000025200 0.000051110 8 1 -0.000046558 0.000035100 -0.000000830 9 6 -0.000140218 -0.000188621 -0.000065795 10 1 0.000037283 -0.000118776 0.000118620 11 1 -0.000124684 -0.000059979 0.000107949 12 6 0.000701015 -0.001867765 0.000693581 13 6 0.002170851 -0.001052020 -0.000553526 14 6 -0.000974683 -0.000416285 0.000754644 15 1 0.000050964 -0.000167856 -0.000396802 16 1 0.000129541 0.000337156 -0.000477733 17 1 -0.000298150 0.000712675 0.000066886 18 1 -0.000382228 0.000270209 0.000248374 19 1 0.000279733 0.000008995 0.000255747 20 1 0.000065473 -0.000048397 0.000043710 21 1 0.000047627 0.000011941 -0.000019204 22 1 -0.001877728 0.001713602 -0.002383432 23 8 0.000511690 -0.000742323 0.000123574 24 6 0.000352860 0.000804711 -0.000060650 25 1 -0.000047726 -0.000032323 -0.000356417 26 1 0.000281289 0.000071784 0.000346743 27 1 -0.000682544 -0.000232010 0.001147810 28 35 -0.000188123 0.000985032 0.000535506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383432 RMS 0.000609998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359472 RMS 0.000321259 Search for a saddle point. Step number 86 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04823 0.00003 0.00092 0.00180 0.00215 Eigenvalues --- 0.00230 0.00275 0.00348 0.00400 0.00821 Eigenvalues --- 0.01487 0.01817 0.02119 0.02673 0.02833 Eigenvalues --- 0.03198 0.03477 0.03682 0.03869 0.03967 Eigenvalues --- 0.03995 0.04034 0.04093 0.04312 0.04712 Eigenvalues --- 0.04720 0.04904 0.05453 0.05852 0.06515 Eigenvalues --- 0.06883 0.06954 0.07131 0.07310 0.07492 Eigenvalues --- 0.07592 0.08207 0.08530 0.09906 0.10871 Eigenvalues --- 0.11485 0.11853 0.12486 0.12919 0.13463 Eigenvalues --- 0.13567 0.13966 0.14463 0.15217 0.16120 Eigenvalues --- 0.16625 0.18318 0.19943 0.22480 0.22835 Eigenvalues --- 0.26762 0.27343 0.27506 0.27772 0.28399 Eigenvalues --- 0.29391 0.30929 0.31220 0.32100 0.32234 Eigenvalues --- 0.32409 0.32855 0.33230 0.33302 0.33326 Eigenvalues --- 0.33464 0.33515 0.33686 0.33701 0.34475 Eigenvalues --- 0.35184 0.37996 0.40643 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70865 0.46314 0.40462 -0.12048 -0.10915 A35 D61 D63 R26 D52 1 -0.09173 -0.08156 -0.07423 0.06460 -0.06419 RFO step: Lambda0=3.632561614D-06 Lambda=-3.44794957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01575846 RMS(Int)= 0.00719522 Iteration 2 RMS(Cart)= 0.00847218 RMS(Int)= 0.00042484 Iteration 3 RMS(Cart)= 0.00016060 RMS(Int)= 0.00015424 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00015424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 0.00004 0.00000 0.00007 0.00007 2.89790 R2 2.89872 0.00013 0.00000 0.00052 0.00052 2.89925 R3 2.07753 -0.00003 0.00000 0.00000 0.00000 2.07753 R4 2.08033 0.00003 0.00000 0.00016 0.00016 2.08050 R5 2.89565 0.00004 0.00000 0.00024 0.00024 2.89590 R6 2.07796 0.00000 0.00000 -0.00005 -0.00005 2.07791 R7 2.07809 -0.00001 0.00000 -0.00003 -0.00003 2.07806 R8 2.07192 -0.00000 0.00000 -0.00001 -0.00001 2.07190 R9 2.07366 0.00000 0.00000 -0.00005 -0.00005 2.07361 R10 2.07340 0.00001 0.00000 0.00011 0.00011 2.07351 R11 2.08116 0.00011 0.00000 0.00011 0.00011 2.08127 R12 2.07680 0.00010 0.00000 0.00050 0.00050 2.07730 R13 2.89293 0.00017 0.00000 -0.00007 -0.00007 2.89286 R14 2.73442 -0.00048 0.00000 -0.00191 -0.00172 2.73270 R15 2.07339 0.00004 0.00000 0.00005 0.00005 2.07344 R16 2.33032 0.00108 0.00000 0.00129 0.00131 2.33163 R17 2.84209 0.00136 0.00000 0.00737 0.00736 2.84944 R18 2.05382 -0.00023 0.00000 -0.00039 -0.00039 2.05343 R19 4.48282 -0.00065 0.00000 -0.02483 -0.02484 4.45798 R20 2.06402 0.00018 0.00000 0.00037 0.00037 2.06439 R21 2.06731 -0.00035 0.00000 -0.00196 -0.00193 2.06538 R22 2.07809 0.00063 0.00000 0.00546 0.00542 2.08350 R23 6.00974 -0.00034 0.00000 -0.00631 -0.00627 6.00346 R24 5.94995 -0.00015 0.00000 -0.17050 -0.17052 5.77944 R25 2.76157 -0.00003 0.00000 0.00193 0.00195 2.76352 R26 2.58960 -0.00078 0.00000 -0.00295 -0.00308 2.58652 R27 2.11101 0.00008 0.00000 0.00039 0.00039 2.11140 R28 2.11580 0.00014 0.00000 0.00073 0.00073 2.11653 R29 2.12215 -0.00023 0.00000 0.00159 0.00147 2.12362 A1 1.98178 0.00018 0.00000 0.00257 0.00257 1.98435 A2 1.91546 -0.00015 0.00000 -0.00117 -0.00117 1.91429 A3 1.90356 -0.00001 0.00000 0.00026 0.00026 1.90382 A4 1.89986 0.00007 0.00000 0.00036 0.00036 1.90021 A5 1.90721 -0.00012 0.00000 -0.00148 -0.00148 1.90573 A6 1.85145 0.00001 0.00000 -0.00077 -0.00077 1.85069 A7 1.97822 -0.00014 0.00000 -0.00124 -0.00124 1.97699 A8 1.90645 0.00004 0.00000 0.00022 0.00022 1.90667 A9 1.90526 0.00007 0.00000 0.00079 0.00079 1.90605 A10 1.90957 0.00003 0.00000 -0.00006 -0.00006 1.90950 A11 1.90958 0.00003 0.00000 0.00026 0.00026 1.90984 A12 1.85040 -0.00002 0.00000 0.00012 0.00012 1.85052 A13 1.94623 0.00002 0.00000 0.00038 0.00038 1.94661 A14 1.93943 0.00000 0.00000 -0.00004 -0.00004 1.93939 A15 1.93944 0.00000 0.00000 -0.00018 -0.00018 1.93927 A16 1.87936 -0.00001 0.00000 0.00017 0.00017 1.87953 A17 1.88008 -0.00001 0.00000 -0.00026 -0.00026 1.87982 A18 1.87624 -0.00001 0.00000 -0.00009 -0.00009 1.87614 A19 1.91882 -0.00004 0.00000 -0.00084 -0.00084 1.91798 A20 1.89492 0.00028 0.00000 0.00283 0.00284 1.89775 A21 1.96438 -0.00052 0.00000 -0.00522 -0.00522 1.95916 A22 1.85621 -0.00012 0.00000 -0.00026 -0.00026 1.85595 A23 1.90918 0.00027 0.00000 0.00211 0.00211 1.91129 A24 1.91718 0.00015 0.00000 0.00165 0.00166 1.91884 A25 2.06537 0.00043 0.00000 0.00413 0.00403 2.06940 A26 1.93961 -0.00055 0.00000 -0.00484 -0.00477 1.93483 A27 1.83029 0.00034 0.00000 0.00404 0.00366 1.83395 A28 1.94175 0.00029 0.00000 0.00451 0.00445 1.94621 A29 1.80025 -0.00086 0.00000 -0.01556 -0.01511 1.78514 A30 1.86675 0.00036 0.00000 0.00752 0.00760 1.87435 A31 2.07385 0.00049 0.00000 -0.00152 -0.00135 2.07250 A32 1.99832 0.00002 0.00000 0.00294 0.00290 2.00122 A33 1.92460 -0.00001 0.00000 0.00384 0.00366 1.92825 A34 1.99652 -0.00046 0.00000 -0.01077 -0.01093 1.98559 A35 1.79493 -0.00044 0.00000 -0.00093 -0.00091 1.79402 A36 1.59716 0.00029 0.00000 0.01080 0.01083 1.60799 A37 1.96449 -0.00034 0.00000 -0.00661 -0.00655 1.95794 A38 1.95757 0.00015 0.00000 0.00087 0.00083 1.95840 A39 1.85310 0.00032 0.00000 0.00629 0.00608 1.85918 A40 1.89670 0.00021 0.00000 0.00152 0.00151 1.89821 A41 1.90807 -0.00008 0.00000 -0.00135 -0.00146 1.90661 A42 1.88141 -0.00027 0.00000 -0.00049 -0.00019 1.88121 A43 1.30387 -0.00013 0.00000 -0.00624 -0.00625 1.29763 A44 1.83485 -0.00046 0.00000 0.01181 0.01093 1.84578 A45 3.07628 0.00112 0.00000 0.03194 0.03171 3.10800 A46 1.80032 0.00042 0.00000 -0.01089 -0.01019 1.79012 A47 1.98535 0.00066 0.00000 0.00303 0.00278 1.98813 A48 2.00230 -0.00019 0.00000 0.00052 0.00061 2.00292 A49 1.99223 -0.00112 0.00000 -0.01154 -0.01122 1.98101 A50 1.82932 0.00000 0.00000 0.00092 0.00091 1.83023 A51 1.81938 0.00004 0.00000 0.00117 0.00111 1.82049 A52 1.81487 0.00070 0.00000 0.00704 0.00690 1.82177 A53 1.48241 0.00095 0.00000 0.04740 0.04770 1.53011 A54 0.74987 0.00031 0.00000 0.00243 0.00242 0.75229 D1 -3.13100 -0.00009 0.00000 -0.02522 -0.02522 3.12697 D2 -0.99699 -0.00012 0.00000 -0.02599 -0.02599 -1.02298 D3 1.01903 -0.00009 0.00000 -0.02529 -0.02529 0.99374 D4 -1.00044 0.00002 0.00000 -0.02383 -0.02383 -1.02428 D5 1.13357 -0.00001 0.00000 -0.02460 -0.02460 1.10896 D6 -3.13360 0.00002 0.00000 -0.02390 -0.02390 3.12569 D7 1.02089 -0.00006 0.00000 -0.02526 -0.02526 0.99564 D8 -3.12828 -0.00008 0.00000 -0.02603 -0.02603 3.12888 D9 -1.11226 -0.00005 0.00000 -0.02532 -0.02532 -1.13759 D10 -1.01721 -0.00005 0.00000 -0.00254 -0.00253 -1.01975 D11 1.00678 -0.00006 0.00000 -0.00170 -0.00170 1.00508 D12 3.13302 -0.00001 0.00000 -0.00104 -0.00105 3.13197 D13 3.12678 -0.00004 0.00000 -0.00305 -0.00305 3.12373 D14 -1.13241 -0.00005 0.00000 -0.00222 -0.00222 -1.13463 D15 0.99382 0.00000 0.00000 -0.00156 -0.00156 0.99226 D16 1.11206 -0.00002 0.00000 -0.00153 -0.00153 1.11053 D17 3.13606 -0.00003 0.00000 -0.00069 -0.00069 3.13536 D18 -1.02090 0.00002 0.00000 -0.00004 -0.00004 -1.02094 D19 -3.12551 -0.00005 0.00000 -0.01840 -0.01840 3.13927 D20 -1.02859 -0.00005 0.00000 -0.01795 -0.01795 -1.04654 D21 1.05983 -0.00005 0.00000 -0.01821 -0.01821 1.04162 D22 1.02539 -0.00003 0.00000 -0.01778 -0.01778 1.00761 D23 3.12232 -0.00002 0.00000 -0.01733 -0.01733 3.10498 D24 -1.07245 -0.00003 0.00000 -0.01759 -0.01759 -1.09004 D25 -0.99477 -0.00004 0.00000 -0.01804 -0.01804 -1.01280 D26 1.10216 -0.00003 0.00000 -0.01759 -0.01759 1.08457 D27 -3.09261 -0.00004 0.00000 -0.01785 -0.01785 -3.11046 D28 -3.11915 0.00012 0.00000 0.00057 0.00045 -3.11869 D29 0.88568 -0.00015 0.00000 -0.00514 -0.00513 0.88055 D30 -1.12531 -0.00049 0.00000 -0.01389 -0.01378 -1.13909 D31 1.02564 0.00034 0.00000 0.00369 0.00358 1.02922 D32 -1.25271 0.00006 0.00000 -0.00202 -0.00201 -1.25473 D33 3.01948 -0.00028 0.00000 -0.01077 -0.01066 3.00882 D34 -1.00559 0.00024 0.00000 0.00183 0.00172 -1.00388 D35 2.99923 -0.00003 0.00000 -0.00387 -0.00387 2.99536 D36 0.98824 -0.00037 0.00000 -0.01263 -0.01252 0.97573 D37 0.92218 0.00026 0.00000 0.02577 0.02582 0.94800 D38 -2.91338 0.00015 0.00000 0.00859 0.00865 -2.90473 D39 -1.14209 0.00050 0.00000 0.02495 0.02501 -1.11708 D40 -3.08362 0.00015 0.00000 0.02725 0.02726 -3.05636 D41 -0.63600 0.00004 0.00000 0.01007 0.01009 -0.62590 D42 1.13530 0.00039 0.00000 0.02642 0.02645 1.16175 D43 -1.08795 0.00023 0.00000 0.02961 0.02989 -1.05806 D44 1.35968 0.00012 0.00000 0.01243 0.01272 1.37240 D45 3.13097 0.00047 0.00000 0.02879 0.02907 -3.12314 D46 -1.60927 -0.00016 0.00000 0.12093 0.12102 -1.48824 D47 0.56357 0.00006 0.00000 0.11999 0.12001 0.68358 D48 2.61282 0.00014 0.00000 0.12101 0.12114 2.73396 D49 3.08091 0.00005 0.00000 0.00556 0.00572 3.08662 D50 -1.05686 0.00019 0.00000 0.00323 0.00341 -1.05345 D51 0.99391 0.00015 0.00000 0.00694 0.00735 1.00126 D52 0.63260 -0.00002 0.00000 0.01755 0.01755 0.65015 D53 2.77802 0.00012 0.00000 0.01522 0.01524 2.79326 D54 -1.45440 0.00008 0.00000 0.01893 0.01918 -1.43521 D55 -1.07165 0.00000 0.00000 0.00887 0.00890 -1.06275 D56 1.07377 0.00014 0.00000 0.00654 0.00659 1.08036 D57 3.12454 0.00009 0.00000 0.01025 0.01054 3.13508 D58 1.80510 0.00050 0.00000 -0.00055 -0.00045 1.80464 D59 -0.42342 0.00019 0.00000 -0.00031 -0.00033 -0.42375 D60 -2.43842 0.00065 0.00000 0.00810 0.00823 -2.43018 D61 -0.72447 -0.00011 0.00000 -0.00087 -0.00086 -0.72534 D62 1.45875 -0.00029 0.00000 -0.00765 -0.00760 1.45115 D63 -2.75829 -0.00042 0.00000 -0.00870 -0.00862 -2.76691 D64 0.38029 -0.00013 0.00000 -0.00179 -0.00174 0.37855 D65 -1.74319 0.00014 0.00000 0.00316 0.00333 -1.73985 D66 2.48116 0.00008 0.00000 0.00237 0.00244 2.48360 D67 0.60768 0.00025 0.00000 0.00428 0.00433 0.61200 D68 -2.72446 0.00005 0.00000 0.04320 0.04264 -2.68182 D69 -1.59898 -0.00018 0.00000 -0.12373 -0.12353 -1.72250 D70 2.23490 -0.00028 0.00000 0.04542 0.04533 2.28023 D71 -1.94216 0.00010 0.00000 0.04948 0.04927 -1.89289 D72 0.14990 0.00001 0.00000 0.05030 0.05022 0.20012 D73 0.79968 0.00009 0.00000 -0.02567 -0.02605 0.77363 D74 -1.37664 -0.00007 0.00000 -0.02319 -0.02344 -1.40008 D75 2.99411 -0.00034 0.00000 -0.02712 -0.02732 2.96678 Item Value Threshold Converged? Maximum Force 0.001359 0.000015 NO RMS Force 0.000321 0.000010 NO Maximum Displacement 0.113306 0.000060 NO RMS Displacement 0.024282 0.000040 NO Predicted change in Energy=-1.901554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027117 0.125319 0.159291 2 6 0 0.067467 -0.324253 1.622358 3 6 0 1.495173 -0.282303 2.177584 4 1 0 1.529544 -0.606541 3.224383 5 1 0 2.162086 -0.937787 1.603434 6 1 0 1.908462 0.732978 2.128968 7 1 0 -0.583449 0.311595 2.239684 8 1 0 -0.330561 -1.345289 1.713565 9 6 0 -1.449561 0.067699 -0.412682 10 1 0 -1.841263 -0.959100 -0.340277 11 1 0 -2.105629 0.693483 0.208884 12 6 0 -1.508146 0.535696 -1.869050 13 6 0 -2.791345 0.564029 -2.535198 14 6 0 -3.923210 1.328662 -1.896559 15 1 0 -4.823849 1.325176 -2.514810 16 1 0 -4.175502 0.942325 -0.905785 17 1 0 -3.570809 2.366130 -1.773785 18 1 0 -2.739462 0.678730 -3.614508 19 1 0 -0.751450 0.022004 -2.475202 20 1 0 0.353989 1.151933 0.062038 21 1 0 0.635442 -0.504461 -0.454294 22 1 0 -1.203892 1.730945 -1.834568 23 8 0 -0.890208 3.158403 -1.784000 24 6 0 -0.877205 3.507513 -3.107391 25 1 0 -1.484449 4.415525 -3.342212 26 1 0 0.138914 3.725500 -3.525032 27 1 0 -1.292701 2.712802 -3.784637 28 35 0 -3.673235 -1.616091 -2.720972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533501 0.000000 3 C 2.560670 1.532443 0.000000 4 H 3.514769 2.187199 1.096403 0.000000 5 H 2.829903 2.182707 1.097306 1.771245 0.000000 6 H 2.827604 2.182580 1.097255 1.771391 1.769737 7 H 2.161536 1.099584 2.162693 2.505463 3.082812 8 H 2.161142 1.099664 2.162998 2.507650 2.528137 9 C 1.534216 2.568343 3.937440 4.749516 4.256726 10 H 2.171788 2.810377 4.234323 4.918683 4.450311 11 H 2.155338 2.784967 4.218260 4.898753 4.776945 12 C 2.544803 3.925812 5.105321 6.039480 5.263069 13 C 3.885061 5.123195 6.426573 7.294730 6.627232 14 C 4.566629 5.571392 6.967979 7.726680 7.376826 15 H 5.621309 6.615267 8.033219 8.776986 8.419277 16 H 4.360159 5.098874 6.569889 7.211437 7.070786 17 H 4.616901 5.657650 6.949223 7.735119 7.428833 18 H 4.680240 6.025744 7.239065 8.163747 7.339293 19 H 2.734206 4.192912 5.175745 6.171164 5.103445 20 H 1.099380 2.166984 2.799084 3.804549 3.164182 21 H 1.100951 2.160452 2.777639 3.787150 2.598587 22 H 2.817500 4.217882 5.237890 6.207133 5.501981 23 O 3.704174 4.964807 5.763909 6.716689 6.129435 24 C 4.778399 6.159980 6.922561 7.925228 7.154708 25 H 5.726274 7.037109 7.836829 8.799175 8.149514 26 H 5.153941 6.549903 7.100828 8.139720 7.220847 27 H 4.883784 6.348965 7.231251 8.252846 7.368423 28 Br 4.962117 5.875901 7.244811 7.964631 7.294625 6 7 8 9 10 6 H 0.000000 7 H 2.529712 0.000000 8 H 3.083015 1.756706 0.000000 9 C 4.263672 2.800835 2.787404 0.000000 10 H 4.797994 3.138943 2.578688 1.101359 0.000000 11 H 4.449855 2.566519 3.093788 1.099261 1.761391 12 C 5.262726 4.217461 4.214254 1.530837 2.163915 13 C 6.623532 5.266690 5.268106 2.559649 2.835535 14 C 7.111126 5.412664 5.752403 3.148152 3.462712 15 H 8.199963 6.450857 6.723108 4.169654 4.340775 16 H 6.802071 4.816081 5.184375 2.904975 3.063313 17 H 6.922505 5.408638 6.036178 3.411024 4.012908 18 H 7.388753 6.249380 6.187716 3.505553 3.769594 19 H 5.364606 4.726757 4.426331 2.177943 2.590012 20 H 2.619945 2.515373 3.071200 2.157246 3.072044 21 H 3.134498 3.067435 2.517889 2.162483 2.520668 22 H 5.137344 4.358788 4.776523 2.201931 3.142529 23 O 5.387630 4.938466 5.729695 3.427220 4.465722 24 C 6.548087 6.236296 6.862224 4.406968 5.342000 25 H 7.416658 6.986531 7.751085 5.242800 6.166485 26 H 6.637334 6.738583 7.305902 5.058605 6.000770 27 H 7.009842 6.523901 6.901018 4.288503 5.064327 28 Br 7.758569 6.153930 5.559849 3.620509 3.074974 11 12 13 14 15 11 H 0.000000 12 C 2.167877 0.000000 13 C 2.831422 1.446083 0.000000 14 C 2.853059 2.542063 1.507860 0.000000 15 H 3.899521 3.469031 2.170446 1.092427 0.000000 16 H 2.364061 2.864963 2.171171 1.092950 1.776482 17 H 2.979174 2.759374 2.105916 1.102543 1.789641 18 H 3.875602 2.140846 1.086627 2.185182 2.443747 19 H 3.080422 1.097219 2.111531 3.478828 4.276010 20 H 2.506284 2.752525 4.121212 4.707628 5.786205 21 H 3.064040 2.770998 4.149060 5.120720 6.115322 22 H 2.462753 1.233848 2.091072 2.749612 3.705600 23 O 3.394799 2.695862 3.302937 3.543970 4.400948 24 C 4.519454 3.280743 3.557447 3.935943 4.548598 25 H 5.181674 4.150162 4.146477 4.191204 4.624548 26 H 5.307846 3.953471 4.422791 4.989750 5.604563 27 H 4.548265 2.907866 2.902457 3.521401 4.000872 28 Br 4.046675 3.169159 2.359061 3.068178 3.165039 16 17 18 19 20 16 H 0.000000 17 H 1.773780 0.000000 18 H 3.077153 2.631866 0.000000 19 H 3.877395 3.733055 2.383590 0.000000 20 H 4.636475 4.499840 4.828079 2.989368 0.000000 21 H 5.044027 5.260598 4.772512 2.506931 1.757685 22 H 3.211701 2.451418 2.575523 1.880318 2.521777 23 O 4.058992 2.795250 3.594340 3.214656 2.996965 24 C 4.722924 3.215083 3.424497 3.544609 4.136408 25 H 5.024048 3.318566 3.951309 4.537844 5.061601 26 H 5.763740 4.321666 4.192357 3.951047 4.420020 27 H 4.442175 3.058347 2.501902 3.041048 4.465961 28 Br 3.176896 4.094599 2.633732 3.358658 5.623667 21 22 23 24 25 21 H 0.000000 22 H 3.207077 0.000000 23 O 4.184769 1.462392 0.000000 24 C 5.042118 2.209750 1.368725 0.000000 25 H 6.086072 3.091711 2.088422 1.117306 0.000000 26 H 5.250575 2.939225 2.100448 1.120019 1.773377 27 H 5.015945 2.185109 2.088806 1.123773 1.769682 28 Br 4.993821 4.252766 5.605261 5.849651 6.446481 26 27 28 26 H 0.000000 27 H 1.772702 0.000000 28 Br 6.611474 5.053478 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 -2.393320 -0.572095 0.270875 2 6 0 -3.297997 -1.584876 -0.441488 3 6 0 -4.702923 -1.672724 0.164191 4 1 0 -5.325400 -2.402176 -0.367338 5 1 0 -4.660899 -1.975381 1.218095 6 1 0 -5.213857 -0.702707 0.119683 7 1 0 -3.374790 -1.316882 -1.505145 8 1 0 -2.824232 -2.576805 -0.411757 9 6 0 -0.977684 -0.491016 -0.314975 10 1 0 -0.495018 -1.479808 -0.266868 11 1 0 -1.051069 -0.234290 -1.381315 12 6 0 -0.107866 0.538324 0.411205 13 6 0 1.246847 0.747063 -0.049595 14 6 0 1.474936 1.086672 -1.500898 15 1 0 2.528493 1.275175 -1.719719 16 1 0 1.111596 0.303051 -2.170572 17 1 0 0.892450 2.000394 -1.704419 18 1 0 1.877597 1.306983 0.635535 19 1 0 -0.144235 0.384101 1.496921 20 1 0 -2.852226 0.426148 0.231482 21 1 0 -2.328842 -0.835295 1.337956 22 1 0 -0.636086 1.628214 0.175611 23 8 0 -1.236894 2.922193 -0.145699 24 6 0 -0.476450 3.793592 0.586283 25 1 0 -0.100518 4.668195 0.001376 26 1 0 -0.997236 4.241883 1.470737 27 1 0 0.451425 3.327148 1.015637 28 35 0 2.526992 -1.213861 0.235317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7638731 0.4066172 0.2853972 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 784.5513534784 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001560 0.000721 0.001337 Ang= -0.25 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= 13661868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1566 251. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2134 2133. Error on total polarization charges = 0.01226 SCF Done: E(RB3LYP) = -2962.69814771 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055097 0.000078432 0.000060646 2 6 -0.000019237 0.000010158 -0.000020963 3 6 -0.000013595 0.000020916 0.000006364 4 1 -0.000003463 0.000006072 0.000005294 5 1 -0.000001528 0.000007152 0.000002462 6 1 -0.000002991 0.000005004 -0.000001037 7 1 -0.000013260 0.000008469 -0.000002279 8 1 0.000013861 -0.000012245 0.000019462 9 6 0.000021326 0.000235216 0.000074427 10 1 -0.000004846 0.000009277 -0.000111707 11 1 0.000009937 -0.000092930 0.000078109 12 6 0.000566378 -0.000638202 0.001006278 13 6 -0.000634594 0.000039005 0.000035217 14 6 0.000266814 0.000606757 -0.000210765 15 1 -0.000071271 -0.000087687 -0.000020249 16 1 -0.000079115 -0.000013904 0.000103497 17 1 -0.000595478 -0.001364321 -0.000202213 18 1 0.000180808 -0.000105751 -0.000059199 19 1 0.000077817 0.000252200 -0.000076217 20 1 0.000020294 -0.000099505 -0.000048730 21 1 -0.000026262 -0.000076676 0.000033317 22 1 0.000239826 0.000345253 -0.001537295 23 8 0.000276754 -0.000165257 0.001338997 24 6 -0.000077719 -0.000199902 -0.000684467 25 1 -0.000064043 -0.000107367 -0.000129685 26 1 0.000014980 -0.000007423 -0.000007553 27 1 0.000131016 0.000703132 0.000086494 28 35 -0.000267503 0.000644130 0.000261795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537295 RMS 0.000365520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265116 RMS 0.000198683 Search for a saddle point. Step number 87 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04825 -0.00062 0.00081 0.00176 0.00208 Eigenvalues --- 0.00228 0.00274 0.00363 0.00406 0.00814 Eigenvalues --- 0.01485 0.01823 0.02165 0.02681 0.02867 Eigenvalues --- 0.03201 0.03530 0.03728 0.03877 0.03967 Eigenvalues --- 0.03995 0.04036 0.04096 0.04320 0.04712 Eigenvalues --- 0.04720 0.04910 0.05501 0.05856 0.06520 Eigenvalues --- 0.06891 0.06958 0.07131 0.07310 0.07494 Eigenvalues --- 0.07598 0.08208 0.08538 0.09907 0.10879 Eigenvalues --- 0.11481 0.11851 0.12486 0.12923 0.13463 Eigenvalues --- 0.13567 0.13975 0.14490 0.15278 0.16120 Eigenvalues --- 0.16625 0.18320 0.19944 0.22493 0.22846 Eigenvalues --- 0.26770 0.27341 0.27496 0.27772 0.28400 Eigenvalues --- 0.29392 0.30930 0.31209 0.32101 0.32234 Eigenvalues --- 0.32409 0.32855 0.33230 0.33302 0.33326 Eigenvalues --- 0.33464 0.33515 0.33690 0.33702 0.34475 Eigenvalues --- 0.35184 0.38059 0.40662 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70877 0.46309 0.40455 -0.12039 -0.10916 A35 D61 D63 R26 D52 1 -0.09160 -0.08167 -0.07477 0.06420 -0.06341 RFO step: Lambda0=1.907121353D-07 Lambda=-7.32701456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05809899 RMS(Int)= 0.04364277 Iteration 2 RMS(Cart)= 0.00646254 RMS(Int)= 0.01319741 Iteration 3 RMS(Cart)= 0.00264862 RMS(Int)= 0.00149777 Iteration 4 RMS(Cart)= 0.00030995 RMS(Int)= 0.00149488 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00149488 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 -0.00001 0.00000 -0.00004 -0.00004 2.89786 R2 2.89925 0.00002 0.00000 -0.00016 -0.00016 2.89909 R3 2.07753 -0.00008 0.00000 -0.00055 -0.00055 2.07698 R4 2.08050 0.00001 0.00000 0.00016 0.00016 2.08065 R5 2.89590 -0.00002 0.00000 0.00002 0.00002 2.89592 R6 2.07791 0.00001 0.00000 -0.00000 -0.00000 2.07791 R7 2.07806 0.00001 0.00000 0.00012 0.00012 2.07819 R8 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R9 2.07361 -0.00000 0.00000 0.00004 0.00004 2.07365 R10 2.07351 -0.00000 0.00000 0.00003 0.00003 2.07354 R11 2.08127 -0.00001 0.00000 -0.00009 -0.00009 2.08117 R12 2.07730 -0.00002 0.00000 0.00016 0.00016 2.07746 R13 2.89286 0.00005 0.00000 0.00023 0.00023 2.89309 R14 2.73270 0.00092 0.00000 0.01589 0.01481 2.74751 R15 2.07344 -0.00002 0.00000 0.00026 0.00026 2.07370 R16 2.33163 0.00045 0.00000 0.00900 0.00781 2.33945 R17 2.84944 -0.00002 0.00000 -0.00291 -0.00175 2.84769 R18 2.05343 0.00006 0.00000 0.00146 0.00146 2.05489 R19 4.45798 -0.00016 0.00000 -0.02631 -0.02634 4.43164 R20 2.06439 0.00007 0.00000 -0.00008 -0.00008 2.06431 R21 2.06538 0.00022 0.00000 0.00313 0.00312 2.06850 R22 2.08350 -0.00127 0.00000 -0.01704 -0.01579 2.06771 R23 6.00346 -0.00049 0.00000 -0.02552 -0.02550 5.97797 R24 5.77944 0.00032 0.00000 -0.08688 -0.08769 5.69175 R25 2.76352 0.00010 0.00000 0.00814 0.00686 2.77038 R26 2.58652 0.00061 0.00000 0.00548 0.00691 2.59343 R27 2.11140 -0.00002 0.00000 -0.00027 -0.00027 2.11114 R28 2.11653 0.00001 0.00000 0.00054 0.00054 2.11707 R29 2.12362 -0.00047 0.00000 -0.00975 -0.00771 2.11591 A1 1.98435 -0.00008 0.00000 0.00002 0.00002 1.98437 A2 1.91429 0.00002 0.00000 -0.00039 -0.00039 1.91390 A3 1.90382 0.00002 0.00000 -0.00121 -0.00121 1.90261 A4 1.90021 0.00003 0.00000 -0.00036 -0.00036 1.89986 A5 1.90573 0.00002 0.00000 -0.00057 -0.00057 1.90515 A6 1.85069 -0.00001 0.00000 0.00271 0.00271 1.85340 A7 1.97699 0.00001 0.00000 -0.00070 -0.00070 1.97628 A8 1.90667 -0.00001 0.00000 0.00012 0.00012 1.90679 A9 1.90605 0.00001 0.00000 0.00062 0.00062 1.90667 A10 1.90950 -0.00001 0.00000 0.00015 0.00015 1.90965 A11 1.90984 -0.00001 0.00000 -0.00035 -0.00035 1.90948 A12 1.85052 0.00000 0.00000 0.00024 0.00024 1.85076 A13 1.94661 -0.00000 0.00000 0.00036 0.00036 1.94698 A14 1.93939 0.00000 0.00000 -0.00020 -0.00020 1.93919 A15 1.93927 -0.00000 0.00000 -0.00008 -0.00008 1.93918 A16 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A17 1.87982 0.00000 0.00000 0.00010 0.00010 1.87992 A18 1.87614 0.00000 0.00000 -0.00020 -0.00020 1.87595 A19 1.91798 -0.00005 0.00000 -0.00036 -0.00035 1.91762 A20 1.89775 -0.00007 0.00000 0.00081 0.00081 1.89856 A21 1.95916 0.00022 0.00000 0.00241 0.00241 1.96157 A22 1.85595 0.00003 0.00000 0.00035 0.00035 1.85630 A23 1.91129 -0.00013 0.00000 -0.00383 -0.00383 1.90746 A24 1.91884 -0.00000 0.00000 0.00054 0.00054 1.91937 A25 2.06940 -0.00009 0.00000 -0.00846 -0.00609 2.06331 A26 1.93483 0.00014 0.00000 0.00567 0.00427 1.93910 A27 1.83395 -0.00011 0.00000 -0.01902 -0.01466 1.81928 A28 1.94621 -0.00005 0.00000 -0.00901 -0.00853 1.93768 A29 1.78514 0.00021 0.00000 0.04035 0.03397 1.81911 A30 1.87435 -0.00009 0.00000 -0.00777 -0.00748 1.86686 A31 2.07250 0.00034 0.00000 0.01215 0.01167 2.08418 A32 2.00122 -0.00028 0.00000 -0.00789 -0.00928 1.99194 A33 1.92825 0.00016 0.00000 -0.00165 0.00026 1.92851 A34 1.98559 0.00002 0.00000 -0.00172 -0.00065 1.98494 A35 1.79402 -0.00036 0.00000 -0.01233 -0.01294 1.78108 A36 1.60799 0.00006 0.00000 0.00962 0.00959 1.61757 A37 1.95794 0.00008 0.00000 0.00283 0.00146 1.95940 A38 1.95840 0.00022 0.00000 -0.00130 -0.00053 1.95786 A39 1.85918 -0.00009 0.00000 -0.00033 0.00137 1.86055 A40 1.89821 -0.00008 0.00000 -0.00099 -0.00071 1.89750 A41 1.90661 0.00004 0.00000 -0.00148 0.00005 1.90666 A42 1.88121 -0.00018 0.00000 0.00121 -0.00173 1.87948 A43 1.29763 -0.00024 0.00000 -0.01342 -0.01370 1.28393 A44 1.84578 0.00064 0.00000 0.07939 0.08430 1.93008 A45 3.10800 -0.00043 0.00000 -0.06173 -0.06432 3.04368 A46 1.79012 0.00007 0.00000 0.02888 0.02391 1.81403 A47 1.98813 0.00018 0.00000 -0.00240 -0.00302 1.98511 A48 2.00292 -0.00014 0.00000 -0.00163 -0.00046 2.00245 A49 1.98101 0.00016 0.00000 0.00914 0.00798 1.98899 A50 1.83023 0.00002 0.00000 0.00023 0.00022 1.83045 A51 1.82049 -0.00024 0.00000 -0.00818 -0.00637 1.81412 A52 1.82177 -0.00002 0.00000 0.00206 0.00096 1.82273 A53 1.53011 0.00049 0.00000 0.04519 0.04628 1.57639 A54 0.75229 0.00017 0.00000 0.00352 0.00399 0.75628 D1 3.12697 0.00001 0.00000 -0.00735 -0.00735 3.11961 D2 -1.02298 0.00000 0.00000 -0.00756 -0.00756 -1.03054 D3 0.99374 0.00001 0.00000 -0.00687 -0.00687 0.98688 D4 -1.02428 0.00002 0.00000 -0.00809 -0.00809 -1.03237 D5 1.10896 0.00001 0.00000 -0.00830 -0.00830 1.10066 D6 3.12569 0.00001 0.00000 -0.00761 -0.00760 3.11808 D7 0.99564 0.00003 0.00000 -0.00574 -0.00574 0.98989 D8 3.12888 0.00002 0.00000 -0.00595 -0.00595 3.12293 D9 -1.13759 0.00002 0.00000 -0.00525 -0.00525 -1.14284 D10 -1.01975 -0.00004 0.00000 -0.01288 -0.01288 -1.03263 D11 1.00508 -0.00008 0.00000 -0.01220 -0.01220 0.99289 D12 3.13197 0.00001 0.00000 -0.00938 -0.00938 3.12259 D13 3.12373 -0.00004 0.00000 -0.01213 -0.01213 3.11160 D14 -1.13463 -0.00007 0.00000 -0.01144 -0.01144 -1.14607 D15 0.99226 0.00002 0.00000 -0.00863 -0.00863 0.98363 D16 1.11053 -0.00006 0.00000 -0.01485 -0.01485 1.09568 D17 3.13536 -0.00009 0.00000 -0.01416 -0.01417 3.12120 D18 -1.02094 -0.00000 0.00000 -0.01135 -0.01135 -1.03229 D19 3.13927 -0.00001 0.00000 -0.00468 -0.00468 3.13459 D20 -1.04654 -0.00001 0.00000 -0.00456 -0.00456 -1.05111 D21 1.04162 -0.00001 0.00000 -0.00500 -0.00500 1.03662 D22 1.00761 0.00000 0.00000 -0.00446 -0.00446 1.00315 D23 3.10498 0.00000 0.00000 -0.00434 -0.00434 3.10064 D24 -1.09004 0.00000 0.00000 -0.00478 -0.00478 -1.09482 D25 -1.01280 0.00001 0.00000 -0.00463 -0.00463 -1.01743 D26 1.08457 0.00001 0.00000 -0.00451 -0.00451 1.08006 D27 -3.11046 0.00001 0.00000 -0.00495 -0.00495 -3.11541 D28 -3.11869 -0.00010 0.00000 -0.05561 -0.05383 3.11066 D29 0.88055 -0.00007 0.00000 -0.03982 -0.03966 0.84089 D30 -1.13909 0.00003 0.00000 -0.02292 -0.02488 -1.16397 D31 1.02922 -0.00009 0.00000 -0.05408 -0.05229 0.97693 D32 -1.25473 -0.00006 0.00000 -0.03829 -0.03812 -1.29285 D33 3.00882 0.00004 0.00000 -0.02139 -0.02334 2.98548 D34 -1.00388 -0.00004 0.00000 -0.05259 -0.05080 -1.05468 D35 2.99536 -0.00002 0.00000 -0.03680 -0.03663 2.95874 D36 0.97573 0.00008 0.00000 -0.01990 -0.02185 0.95388 D37 0.94800 -0.00003 0.00000 0.01157 0.01143 0.95943 D38 -2.90473 0.00007 0.00000 0.01399 0.01315 -2.89157 D39 -1.11708 0.00009 0.00000 0.02081 0.02030 -1.09677 D40 -3.05636 0.00003 0.00000 0.00229 0.00303 -3.05333 D41 -0.62590 0.00012 0.00000 0.00470 0.00475 -0.62115 D42 1.16175 0.00014 0.00000 0.01153 0.01190 1.17365 D43 -1.05806 0.00002 0.00000 0.01103 0.00884 -1.04922 D44 1.37240 0.00011 0.00000 0.01344 0.01056 1.38296 D45 -3.12314 0.00013 0.00000 0.02027 0.01771 -3.10542 D46 -1.48824 0.00015 0.00000 0.34681 0.34674 -1.14150 D47 0.68358 0.00009 0.00000 0.34794 0.34929 1.03287 D48 2.73396 0.00009 0.00000 0.35345 0.35247 3.08643 D49 3.08662 -0.00003 0.00000 0.03016 0.02810 3.11472 D50 -1.05345 0.00009 0.00000 0.03002 0.02786 -1.02559 D51 1.00126 -0.00006 0.00000 0.03057 0.02632 1.02758 D52 0.65015 -0.00000 0.00000 0.03022 0.02974 0.67988 D53 2.79326 0.00012 0.00000 0.03007 0.02950 2.82276 D54 -1.43521 -0.00004 0.00000 0.03062 0.02796 -1.40725 D55 -1.06275 0.00010 0.00000 0.02573 0.02526 -1.03748 D56 1.08036 0.00022 0.00000 0.02558 0.02503 1.10539 D57 3.13508 0.00006 0.00000 0.02613 0.02348 -3.12462 D58 1.80464 0.00025 0.00000 -0.00150 -0.00076 1.80389 D59 -0.42375 -0.00001 0.00000 -0.00731 -0.00669 -0.43044 D60 -2.43018 0.00001 0.00000 -0.00629 -0.00661 -2.43680 D61 -0.72534 -0.00028 0.00000 -0.01646 -0.01630 -0.74163 D62 1.45115 -0.00008 0.00000 -0.01444 -0.01531 1.43585 D63 -2.76691 -0.00017 0.00000 -0.01607 -0.01659 -2.78350 D64 0.37855 0.00016 0.00000 -0.01804 -0.02103 0.35752 D65 -1.73985 0.00010 0.00000 -0.02041 -0.02362 -1.76348 D66 2.48360 0.00027 0.00000 -0.01910 -0.02183 2.46177 D67 0.61200 0.00005 0.00000 0.01419 0.01379 0.62579 D68 -2.68182 0.00035 0.00000 0.13167 0.13713 -2.54469 D69 -1.72250 0.00026 0.00000 -0.34484 -0.34329 -2.06579 D70 2.28023 -0.00001 0.00000 0.06748 0.06508 2.34531 D71 -1.89289 0.00006 0.00000 0.06457 0.06258 -1.83030 D72 0.20012 0.00006 0.00000 0.07324 0.06980 0.26991 D73 0.77363 0.00024 0.00000 -0.01388 -0.01605 0.75758 D74 -1.40008 0.00008 0.00000 -0.01069 -0.01261 -1.41270 D75 2.96678 0.00015 0.00000 -0.00871 -0.01088 2.95590 Item Value Threshold Converged? Maximum Force 0.001265 0.000015 NO RMS Force 0.000199 0.000010 NO Maximum Displacement 0.239573 0.000060 NO RMS Displacement 0.061508 0.000040 NO Predicted change in Energy=-3.774008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018344 0.105467 0.151903 2 6 0 0.068952 -0.293523 1.629993 3 6 0 1.503568 -0.307650 2.168602 4 1 0 1.533383 -0.589198 3.227825 5 1 0 2.126144 -1.022535 1.615912 6 1 0 1.971477 0.680184 2.072465 7 1 0 -0.539571 0.399228 2.229055 8 1 0 -0.381558 -1.287713 1.764279 9 6 0 -1.447154 0.093460 -0.406595 10 1 0 -1.880480 -0.913874 -0.304660 11 1 0 -2.071190 0.762126 0.203345 12 6 0 -1.502751 0.521661 -1.875401 13 6 0 -2.793704 0.517840 -2.544211 14 6 0 -3.938811 1.294473 -1.947208 15 1 0 -4.843097 1.232966 -2.556951 16 1 0 -4.177021 0.963984 -0.931243 17 1 0 -3.612894 2.337409 -1.889682 18 1 0 -2.733344 0.590514 -3.627500 19 1 0 -0.749479 -0.009795 -2.470650 20 1 0 0.408510 1.108843 0.013938 21 1 0 0.607449 -0.578718 -0.441856 22 1 0 -1.172940 1.714768 -1.857409 23 8 0 -0.902834 3.152546 -1.762217 24 6 0 -0.883818 3.572491 -3.068633 25 1 0 -1.462343 4.511262 -3.247725 26 1 0 0.137486 3.781298 -3.479024 27 1 0 -1.329359 2.839579 -3.788388 28 35 0 -3.668246 -1.656471 -2.628738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533480 0.000000 3 C 2.560069 1.532456 0.000000 4 H 3.514500 2.187475 1.096408 0.000000 5 H 2.830996 2.182589 1.097328 1.771274 0.000000 6 H 2.824579 2.182542 1.097268 1.771472 1.769637 7 H 2.161604 1.099581 2.162810 2.504329 3.082757 8 H 2.161626 1.099730 2.162799 2.509360 2.526045 9 C 1.534132 2.568273 3.936914 4.749593 4.254931 10 H 2.171418 2.815672 4.235129 4.923244 4.444485 11 H 2.155928 2.780275 4.217292 4.895560 4.774723 12 C 2.546889 3.927157 5.106825 6.041111 5.267133 13 C 3.891234 5.126118 6.431064 7.298329 6.624521 14 C 4.603267 5.601809 7.009007 7.763639 7.405946 15 H 5.646892 6.632413 8.061297 8.800194 8.430326 16 H 4.382334 5.115617 6.595088 7.233183 7.082665 17 H 4.697917 5.732880 7.045863 7.825476 7.517644 18 H 4.678716 6.022924 7.235532 8.160402 7.328705 19 H 2.725001 4.191134 5.166004 6.166018 5.098513 20 H 1.099092 2.166464 2.801461 3.804964 3.171649 21 H 1.101034 2.159600 2.773264 3.784708 2.595730 22 H 2.821396 4.211591 5.240480 6.204195 5.517313 23 O 3.705519 4.932225 5.763251 6.695993 6.165855 24 C 4.810526 6.158808 6.941450 7.925143 7.219356 25 H 5.749229 7.015907 7.832952 8.770508 8.194822 26 H 5.169106 6.535359 7.105023 8.125982 7.279420 27 H 4.971923 6.413303 7.308642 8.317394 7.487515 28 Br 4.915096 5.827612 7.182022 7.905399 7.210678 6 7 8 9 10 6 H 0.000000 7 H 2.531564 0.000000 8 H 3.082916 1.756916 0.000000 9 C 4.263452 2.804256 2.784929 0.000000 10 H 4.798888 3.153092 2.582060 1.101310 0.000000 11 H 4.454603 2.565357 3.081106 1.099346 1.761651 12 C 5.261277 4.217732 4.216418 1.530960 2.161173 13 C 6.636791 5.280081 5.257524 2.561776 2.810582 14 C 7.174024 5.458706 5.752988 3.166114 3.436784 15 H 8.256845 6.490094 6.703147 4.177911 4.296375 16 H 6.848856 4.851544 5.171220 2.912944 3.032005 17 H 7.044871 5.492345 6.077374 3.453301 4.010535 18 H 7.391413 6.256874 6.174943 3.503652 3.745908 19 H 5.340371 4.722138 4.438813 2.181223 2.605385 20 H 2.619952 2.511803 3.071056 2.156697 3.071216 21 H 3.125254 3.066887 2.519492 2.162050 2.514149 22 H 5.138251 4.339469 4.770513 2.192873 3.133911 23 O 5.392497 4.862404 5.694190 3.389986 4.428999 24 C 6.553551 6.184950 6.872473 4.416724 5.362868 25 H 7.400858 6.910532 7.740568 5.252545 6.186160 26 H 6.618116 6.669256 7.311396 5.054806 6.016097 27 H 7.064566 6.541307 6.983192 4.357932 5.150582 28 Br 7.705046 6.132916 5.498809 3.596307 3.024713 11 12 13 14 15 11 H 0.000000 12 C 2.168439 0.000000 13 C 2.851449 1.453919 0.000000 14 C 2.897633 2.556714 1.506931 0.000000 15 H 3.940100 3.482583 2.170618 1.092384 0.000000 16 H 2.400533 2.870332 2.171238 1.094601 1.777339 17 H 3.039593 2.783855 2.100074 1.094187 1.782818 18 H 3.891435 2.142184 1.087401 2.184512 2.451505 19 H 3.081076 1.097353 2.112502 3.485246 4.278973 20 H 2.510976 2.750872 4.140964 4.772814 5.848441 21 H 3.064189 2.778278 4.146104 5.142316 6.120807 22 H 2.441533 1.237983 2.128663 2.799063 3.767167 23 O 3.307960 2.700789 3.335952 3.564241 4.454443 24 C 4.473684 3.333833 3.640546 3.972398 4.627212 25 H 5.131920 4.219220 4.267888 4.262860 4.759611 26 H 5.249143 3.985877 4.485076 5.014675 5.670135 27 H 4.560708 3.010370 3.013760 3.547751 4.055120 28 Br 4.052270 3.162459 2.345123 3.040685 3.119981 16 17 18 19 20 16 H 0.000000 17 H 1.767240 0.000000 18 H 3.081150 2.616345 0.000000 19 H 3.881502 3.747804 2.373688 0.000000 20 H 4.684170 4.615716 4.837353 2.960653 0.000000 21 H 5.050800 5.330225 4.761967 2.506179 1.759314 22 H 3.232021 2.518353 2.613815 1.878696 2.523899 23 O 4.024999 2.832865 3.659789 3.244348 3.008500 24 C 4.713590 3.219195 3.553205 3.634336 4.152339 25 H 5.031774 3.345862 4.139075 4.642411 5.070995 26 H 5.748341 4.321595 4.294743 4.021929 4.406388 27 H 4.448630 3.011942 2.656191 3.192432 4.524745 28 Br 3.163405 4.062062 2.630687 3.354956 5.590227 21 22 23 24 25 21 H 0.000000 22 H 3.230116 0.000000 23 O 4.236347 1.466023 0.000000 24 C 5.133846 2.236468 1.372384 0.000000 25 H 6.169671 3.136417 2.089472 1.117165 0.000000 26 H 5.334323 2.935541 2.103574 1.120305 1.773640 27 H 5.160936 2.240167 2.094096 1.119693 1.761967 28 Br 4.921948 4.264593 5.614713 5.940420 6.579521 26 27 28 26 H 0.000000 27 H 1.770360 0.000000 28 Br 6.691481 5.199004 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 -2.365369 -0.608164 0.281302 2 6 0 -3.261677 -1.597562 -0.473209 3 6 0 -4.649770 -1.757001 0.156234 4 1 0 -5.269184 -2.464011 -0.408190 5 1 0 -4.576265 -2.126959 1.186698 6 1 0 -5.182001 -0.797964 0.187463 7 1 0 -3.369162 -1.266642 -1.516290 8 1 0 -2.764679 -2.577688 -0.515036 9 6 0 -0.962361 -0.463385 -0.322163 10 1 0 -0.454206 -1.440442 -0.326831 11 1 0 -1.059249 -0.159757 -1.374296 12 6 0 -0.102543 0.550218 0.437548 13 6 0 1.266995 0.757905 -0.004169 14 6 0 1.532906 1.133616 -1.439081 15 1 0 2.596315 1.286773 -1.636586 16 1 0 1.149653 0.385269 -2.139970 17 1 0 0.993790 2.067902 -1.622679 18 1 0 1.888357 1.292366 0.710464 19 1 0 -0.144380 0.371543 1.519449 20 1 0 -2.845029 0.380425 0.306239 21 1 0 -2.276059 -0.932624 1.329646 22 1 0 -0.657549 1.637034 0.229221 23 8 0 -1.279444 2.907625 -0.155576 24 6 0 -0.574763 3.848425 0.552774 25 1 0 -0.275156 4.737117 -0.054285 26 1 0 -1.117099 4.273185 1.436252 27 1 0 0.391729 3.470944 0.973624 28 35 0 2.511578 -1.216622 0.223551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7525507 0.4116235 0.2853116 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 784.7146849361 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 -0.002638 0.002126 -0.005188 Ang= -0.71 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 178. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1812 178. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 178. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2151 1996. Error on total polarization charges = 0.01223 SCF Done: E(RB3LYP) = -2962.69797192 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250437 -0.000174184 -0.000058349 2 6 0.000035194 0.000055407 0.000082938 3 6 0.000021626 0.000027338 0.000007650 4 1 -0.000011068 -0.000001251 0.000001334 5 1 -0.000001173 0.000017731 0.000008613 6 1 -0.000011471 0.000017084 0.000038251 7 1 -0.000024682 -0.000012411 -0.000012052 8 1 0.000001235 0.000040749 -0.000032812 9 6 -0.000229482 -0.000897436 -0.000148042 10 1 0.000132799 -0.000120795 0.000394186 11 1 -0.000044810 0.000111862 -0.000112635 12 6 -0.000612706 0.001598604 -0.000058282 13 6 0.002871543 -0.000504736 0.000349355 14 6 -0.000622047 -0.002876135 0.001246105 15 1 0.000126587 -0.000200179 -0.000171584 16 1 0.000151851 0.000078369 -0.000780695 17 1 0.000983022 0.003559888 0.000509893 18 1 -0.000253897 0.000224826 0.000093605 19 1 -0.000064207 -0.000679482 0.000398018 20 1 0.000267484 0.000072612 0.000093730 21 1 0.000010227 0.000155370 -0.000053668 22 1 -0.003825483 -0.000314621 -0.002319576 23 8 0.000835678 0.000557566 -0.001192848 24 6 0.000473818 0.000262254 0.002245329 25 1 0.000181864 0.000176036 0.000219182 26 1 -0.000108860 0.000099885 -0.000081550 27 1 -0.000307863 -0.001652606 -0.000467687 28 35 0.000275258 0.000378255 -0.000198407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825483 RMS 0.000911479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267426 RMS 0.000534672 Search for a saddle point. Step number 88 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04820 -0.00036 0.00110 0.00171 0.00210 Eigenvalues --- 0.00227 0.00275 0.00350 0.00418 0.00821 Eigenvalues --- 0.01490 0.01789 0.02218 0.02648 0.02898 Eigenvalues --- 0.03205 0.03584 0.03853 0.03939 0.03967 Eigenvalues --- 0.03995 0.04048 0.04119 0.04371 0.04712 Eigenvalues --- 0.04720 0.04944 0.05658 0.05864 0.06569 Eigenvalues --- 0.06902 0.06988 0.07139 0.07310 0.07493 Eigenvalues --- 0.07612 0.08207 0.08549 0.09909 0.10891 Eigenvalues --- 0.11473 0.11841 0.12486 0.12887 0.13463 Eigenvalues --- 0.13566 0.13985 0.14476 0.15311 0.16120 Eigenvalues --- 0.16617 0.18308 0.19942 0.22537 0.22890 Eigenvalues --- 0.26773 0.27339 0.27513 0.27773 0.28404 Eigenvalues --- 0.29396 0.30935 0.31186 0.32104 0.32235 Eigenvalues --- 0.32410 0.32855 0.33230 0.33302 0.33326 Eigenvalues --- 0.33464 0.33515 0.33675 0.33700 0.34475 Eigenvalues --- 0.35186 0.38145 0.40783 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70881 0.46211 0.40520 -0.12080 -0.10851 A35 D61 D63 R26 D52 1 -0.09025 -0.08223 -0.07446 0.06427 -0.06409 RFO step: Lambda0=1.058408178D-05 Lambda=-7.36438149D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01785790 RMS(Int)= 0.04586389 Iteration 2 RMS(Cart)= 0.01512383 RMS(Int)= 0.02655306 Iteration 3 RMS(Cart)= 0.01182279 RMS(Int)= 0.00602907 Iteration 4 RMS(Cart)= 0.00642357 RMS(Int)= 0.00137553 Iteration 5 RMS(Cart)= 0.00152522 RMS(Int)= 0.00129115 Iteration 6 RMS(Cart)= 0.00000943 RMS(Int)= 0.00129113 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.00129113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 0.00003 0.00000 0.00010 0.00010 2.89796 R2 2.89909 0.00008 0.00000 0.00053 0.00053 2.89962 R3 2.07698 0.00016 0.00000 0.00063 0.00063 2.07761 R4 2.08065 -0.00006 0.00000 -0.00028 -0.00028 2.08037 R5 2.89592 0.00003 0.00000 -0.00005 -0.00005 2.89587 R6 2.07791 -0.00001 0.00000 -0.00003 -0.00003 2.07788 R7 2.07819 -0.00004 0.00000 -0.00012 -0.00012 2.07807 R8 2.07191 -0.00000 0.00000 -0.00000 -0.00000 2.07191 R9 2.07365 -0.00001 0.00000 -0.00006 -0.00006 2.07359 R10 2.07354 0.00000 0.00000 -0.00001 -0.00001 2.07352 R11 2.08117 0.00010 0.00000 0.00026 0.00026 2.08143 R12 2.07746 0.00003 0.00000 -0.00008 -0.00008 2.07738 R13 2.89309 0.00036 0.00000 -0.00018 -0.00018 2.89292 R14 2.74751 -0.00314 0.00000 -0.01926 -0.01845 2.72906 R15 2.07370 0.00007 0.00000 0.00004 0.00004 2.07373 R16 2.33945 -0.00114 0.00000 -0.00083 0.00049 2.33994 R17 2.84769 0.00027 0.00000 0.00200 0.00142 2.84910 R18 2.05489 -0.00009 0.00000 -0.00075 -0.00075 2.05414 R19 4.43164 -0.00055 0.00000 0.01147 0.01152 4.44316 R20 2.06431 0.00000 0.00000 0.00006 0.00006 2.06437 R21 2.06850 -0.00080 0.00000 -0.00359 -0.00343 2.06506 R22 2.06771 0.00327 0.00000 0.01727 0.01589 2.08360 R23 5.97797 0.00014 0.00000 0.00929 0.00925 5.98722 R24 5.69175 -0.00043 0.00000 0.06696 0.06684 5.75858 R25 2.77038 0.00012 0.00000 -0.02422 -0.02288 2.74750 R26 2.59343 -0.00211 0.00000 -0.00498 -0.00533 2.58810 R27 2.11114 0.00002 0.00000 -0.00020 -0.00020 2.11094 R28 2.11707 -0.00006 0.00000 -0.00099 -0.00099 2.11608 R29 2.11591 0.00107 0.00000 0.00951 0.00802 2.12394 A1 1.98437 -0.00008 0.00000 -0.00035 -0.00035 1.98401 A2 1.91390 -0.00011 0.00000 -0.00055 -0.00055 1.91335 A3 1.90261 0.00009 0.00000 0.00155 0.00155 1.90416 A4 1.89986 0.00018 0.00000 0.00037 0.00037 1.90023 A5 1.90515 -0.00000 0.00000 0.00126 0.00126 1.90642 A6 1.85340 -0.00008 0.00000 -0.00243 -0.00243 1.85097 A7 1.97628 0.00007 0.00000 0.00091 0.00091 1.97719 A8 1.90679 -0.00000 0.00000 -0.00053 -0.00053 1.90626 A9 1.90667 -0.00007 0.00000 -0.00043 -0.00043 1.90624 A10 1.90965 -0.00003 0.00000 -0.00035 -0.00035 1.90930 A11 1.90948 0.00002 0.00000 0.00057 0.00057 1.91005 A12 1.85076 0.00001 0.00000 -0.00024 -0.00024 1.85051 A13 1.94698 -0.00001 0.00000 -0.00043 -0.00043 1.94655 A14 1.93919 0.00001 0.00000 0.00051 0.00051 1.93970 A15 1.93918 0.00001 0.00000 -0.00020 -0.00020 1.93899 A16 1.87954 0.00000 0.00000 0.00003 0.00003 1.87957 A17 1.87992 -0.00001 0.00000 -0.00014 -0.00014 1.87978 A18 1.87595 0.00000 0.00000 0.00024 0.00024 1.87619 A19 1.91762 -0.00018 0.00000 0.00041 0.00041 1.91804 A20 1.89856 0.00007 0.00000 -0.00265 -0.00265 1.89591 A21 1.96157 -0.00010 0.00000 -0.00194 -0.00195 1.95962 A22 1.85630 -0.00002 0.00000 -0.00045 -0.00045 1.85585 A23 1.90746 0.00036 0.00000 0.00500 0.00500 1.91246 A24 1.91937 -0.00013 0.00000 -0.00033 -0.00034 1.91904 A25 2.06331 -0.00004 0.00000 0.00934 0.00749 2.07080 A26 1.93910 -0.00044 0.00000 -0.00578 -0.00477 1.93433 A27 1.81928 0.00064 0.00000 0.01934 0.01599 1.83527 A28 1.93768 0.00034 0.00000 0.01195 0.01133 1.94901 A29 1.81911 -0.00062 0.00000 -0.04034 -0.03487 1.78423 A30 1.86686 0.00015 0.00000 0.00280 0.00231 1.86917 A31 2.08418 -0.00058 0.00000 -0.01172 -0.01040 2.07377 A32 1.99194 0.00047 0.00000 0.00643 0.00678 1.99872 A33 1.92851 0.00007 0.00000 0.01170 0.01011 1.93862 A34 1.98494 0.00005 0.00000 0.00171 0.00085 1.98579 A35 1.78108 0.00023 0.00000 -0.00201 -0.00193 1.77914 A36 1.61757 -0.00016 0.00000 -0.00356 -0.00339 1.61418 A37 1.95940 -0.00032 0.00000 -0.00505 -0.00459 1.95481 A38 1.95786 0.00001 0.00000 0.00081 0.00064 1.95851 A39 1.86055 -0.00002 0.00000 0.00333 0.00213 1.86268 A40 1.89750 0.00008 0.00000 -0.00056 -0.00061 1.89690 A41 1.90666 -0.00006 0.00000 0.00113 0.00013 1.90679 A42 1.87948 0.00033 0.00000 0.00066 0.00263 1.88212 A43 1.28393 0.00005 0.00000 -0.00071 -0.00078 1.28315 A44 1.93008 -0.00201 0.00000 -0.05758 -0.06221 1.86786 A45 3.04368 0.00220 0.00000 0.06639 0.06486 3.10854 A46 1.81403 -0.00005 0.00000 -0.03121 -0.02451 1.78952 A47 1.98511 -0.00041 0.00000 0.00135 0.00108 1.98619 A48 2.00245 0.00051 0.00000 0.00280 0.00195 2.00441 A49 1.98899 -0.00048 0.00000 -0.00907 -0.00680 1.98218 A50 1.83045 -0.00014 0.00000 -0.00099 -0.00096 1.82949 A51 1.81412 0.00058 0.00000 0.00696 0.00488 1.81900 A52 1.82273 -0.00001 0.00000 -0.00029 0.00043 1.82315 A53 1.57639 -0.00065 0.00000 -0.01408 -0.01629 1.56010 A54 0.75628 -0.00010 0.00000 -0.00144 -0.00157 0.75471 D1 3.11961 0.00000 0.00000 0.01303 0.01303 3.13264 D2 -1.03054 0.00001 0.00000 0.01282 0.01282 -1.01773 D3 0.98688 -0.00002 0.00000 0.01199 0.01199 0.99887 D4 -1.03237 0.00010 0.00000 0.01286 0.01286 -1.01951 D5 1.10066 0.00010 0.00000 0.01264 0.01264 1.11331 D6 3.11808 0.00007 0.00000 0.01182 0.01182 3.12990 D7 0.98989 -0.00001 0.00000 0.01051 0.01051 1.00041 D8 3.12293 -0.00000 0.00000 0.01030 0.01030 3.13322 D9 -1.14284 -0.00003 0.00000 0.00947 0.00947 -1.13337 D10 -1.03263 0.00010 0.00000 -0.00958 -0.00958 -1.04221 D11 0.99289 0.00002 0.00000 -0.01140 -0.01140 0.98149 D12 3.12259 -0.00017 0.00000 -0.01494 -0.01494 3.10765 D13 3.11160 0.00017 0.00000 -0.00891 -0.00891 3.10270 D14 -1.14607 0.00009 0.00000 -0.01072 -0.01072 -1.15679 D15 0.98363 -0.00010 0.00000 -0.01427 -0.01427 0.96937 D16 1.09568 0.00016 0.00000 -0.00691 -0.00691 1.08878 D17 3.12120 0.00008 0.00000 -0.00872 -0.00872 3.11248 D18 -1.03229 -0.00010 0.00000 -0.01227 -0.01227 -1.04455 D19 3.13459 0.00002 0.00000 0.00304 0.00304 3.13763 D20 -1.05111 0.00002 0.00000 0.00313 0.00313 -1.04798 D21 1.03662 0.00003 0.00000 0.00365 0.00365 1.04026 D22 1.00315 0.00001 0.00000 0.00335 0.00335 1.00651 D23 3.10064 0.00000 0.00000 0.00344 0.00344 3.10409 D24 -1.09482 0.00002 0.00000 0.00396 0.00396 -1.09086 D25 -1.01743 -0.00000 0.00000 0.00352 0.00352 -1.01391 D26 1.08006 -0.00000 0.00000 0.00361 0.00361 1.08367 D27 -3.11541 0.00001 0.00000 0.00413 0.00413 -3.11128 D28 3.11066 0.00019 0.00000 0.05224 0.05060 -3.12193 D29 0.84089 0.00018 0.00000 0.03152 0.03138 0.87227 D30 -1.16397 -0.00014 0.00000 0.02040 0.02218 -1.14178 D31 0.97693 0.00023 0.00000 0.04948 0.04784 1.02477 D32 -1.29285 0.00022 0.00000 0.02876 0.02862 -1.26422 D33 2.98548 -0.00011 0.00000 0.01765 0.01943 3.00491 D34 -1.05468 0.00012 0.00000 0.04731 0.04567 -1.00901 D35 2.95874 0.00011 0.00000 0.02659 0.02645 2.98519 D36 0.95388 -0.00022 0.00000 0.01548 0.01726 0.97114 D37 0.95943 0.00010 0.00000 -0.01109 -0.01122 0.94821 D38 -2.89157 0.00007 0.00000 -0.01492 -0.01432 -2.90589 D39 -1.09677 0.00015 0.00000 -0.00969 -0.00947 -1.10624 D40 -3.05333 -0.00025 0.00000 0.00149 0.00077 -3.05256 D41 -0.62115 -0.00027 0.00000 -0.00233 -0.00233 -0.62347 D42 1.17365 -0.00020 0.00000 0.00289 0.00252 1.17617 D43 -1.04922 -0.00024 0.00000 -0.01160 -0.01032 -1.05954 D44 1.38296 -0.00027 0.00000 -0.01542 -0.01342 1.36954 D45 -3.10542 -0.00020 0.00000 -0.01019 -0.00857 -3.11400 D46 -1.14150 -0.00011 0.00000 0.36885 0.36914 -0.77236 D47 1.03287 -0.00014 0.00000 0.36935 0.36833 1.40120 D48 3.08643 0.00002 0.00000 0.36492 0.36577 -2.83099 D49 3.11472 0.00014 0.00000 0.00131 0.00263 3.11735 D50 -1.02559 0.00001 0.00000 -0.00259 -0.00111 -1.02670 D51 1.02758 0.00040 0.00000 0.00070 0.00376 1.03134 D52 0.67988 0.00000 0.00000 0.00329 0.00340 0.68329 D53 2.82276 -0.00013 0.00000 -0.00061 -0.00034 2.82242 D54 -1.40725 0.00027 0.00000 0.00269 0.00453 -1.40272 D55 -1.03748 0.00006 0.00000 0.00779 0.00790 -1.02958 D56 1.10539 -0.00007 0.00000 0.00389 0.00417 1.10956 D57 -3.12462 0.00032 0.00000 0.00718 0.00903 -3.11559 D58 1.80389 -0.00035 0.00000 -0.00878 -0.00826 1.79563 D59 -0.43044 0.00016 0.00000 0.00007 -0.00013 -0.43057 D60 -2.43680 0.00011 0.00000 -0.00048 0.00015 -2.43665 D61 -0.74163 0.00023 0.00000 -0.00332 -0.00347 -0.74510 D62 1.43585 -0.00012 0.00000 -0.00965 -0.00935 1.42649 D63 -2.78350 0.00004 0.00000 -0.00825 -0.00807 -2.79157 D64 0.35752 -0.00027 0.00000 -0.00580 -0.00522 0.35230 D65 -1.76348 0.00016 0.00000 -0.00235 -0.00104 -1.76452 D66 2.46177 -0.00009 0.00000 -0.00267 -0.00188 2.45989 D67 0.62579 0.00005 0.00000 0.00212 0.00223 0.62802 D68 -2.54469 -0.00097 0.00000 -0.05586 -0.06201 -2.60670 D69 -2.06579 -0.00059 0.00000 -0.38150 -0.38176 -2.44756 D70 2.34531 -0.00016 0.00000 -0.03475 -0.03260 2.31271 D71 -1.83030 -0.00027 0.00000 -0.03281 -0.03150 -1.86180 D72 0.26991 -0.00027 0.00000 -0.03821 -0.03478 0.23513 D73 0.75758 -0.00069 0.00000 -0.00600 -0.00542 0.75216 D74 -1.41270 -0.00031 0.00000 -0.00713 -0.00609 -1.41879 D75 2.95590 -0.00036 0.00000 -0.00847 -0.00697 2.94893 Item Value Threshold Converged? Maximum Force 0.003267 0.000015 NO RMS Force 0.000535 0.000010 NO Maximum Displacement 0.172995 0.000060 NO RMS Displacement 0.052575 0.000040 NO Predicted change in Energy=-5.683806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026458 0.111613 0.146243 2 6 0 0.067041 -0.309656 1.617811 3 6 0 1.495009 -0.262384 2.171898 4 1 0 1.528061 -0.564689 3.225286 5 1 0 2.159195 -0.932503 1.611672 6 1 0 1.912432 0.749969 2.102035 7 1 0 -0.580983 0.341088 2.222497 8 1 0 -0.335298 -1.326980 1.729381 9 6 0 -1.450920 0.055614 -0.421381 10 1 0 -1.843286 -0.971007 -0.348694 11 1 0 -2.103224 0.680909 0.204696 12 6 0 -1.514830 0.527334 -1.876353 13 6 0 -2.797280 0.554093 -2.539829 14 6 0 -3.931284 1.313484 -1.899156 15 1 0 -4.839681 1.280704 -2.505056 16 1 0 -4.164344 0.941435 -0.898436 17 1 0 -3.597193 2.359670 -1.801208 18 1 0 -2.744457 0.673300 -3.618984 19 1 0 -0.754486 0.021048 -2.484449 20 1 0 0.363226 1.132957 0.029026 21 1 0 0.629570 -0.535510 -0.456094 22 1 0 -1.212701 1.727633 -1.841035 23 8 0 -0.886687 3.142284 -1.761422 24 6 0 -0.857011 3.515019 -3.078953 25 1 0 -1.425895 4.451693 -3.295372 26 1 0 0.167008 3.699734 -3.492690 27 1 0 -1.306363 2.752712 -3.771924 28 35 0 -3.701127 -1.608943 -2.720283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533533 0.000000 3 C 2.560862 1.532429 0.000000 4 H 3.514886 2.187143 1.096407 0.000000 5 H 2.831032 2.182907 1.097295 1.771262 0.000000 6 H 2.826998 2.182372 1.097261 1.771372 1.769763 7 H 2.161247 1.099567 2.162517 2.504812 3.082810 8 H 2.161309 1.099669 2.163148 2.508171 2.528233 9 C 1.534414 2.568255 3.937603 4.749451 4.259415 10 H 2.172071 2.820262 4.242610 4.929950 4.456946 11 H 2.154175 2.772753 4.207964 4.884844 4.769790 12 C 2.545382 3.925819 5.105989 6.039737 5.272182 13 C 3.884357 5.122145 6.425788 7.293614 6.634122 14 C 4.569006 5.566888 6.964301 7.719578 7.379994 15 H 5.618120 6.603271 8.023921 8.763014 8.416056 16 H 4.347650 5.079503 6.550146 7.188669 7.056871 17 H 4.647201 5.678169 6.970743 7.751499 7.458027 18 H 4.677600 6.024512 7.237602 8.162785 7.347392 19 H 2.731074 4.196762 5.179008 6.176907 5.116347 20 H 1.099426 2.166356 2.796392 3.801962 3.161708 21 H 1.100886 2.160678 2.780273 3.789550 2.602501 22 H 2.822759 4.213301 5.234070 6.199526 5.510644 23 O 3.682953 4.923891 5.721472 6.666326 6.104019 24 C 4.761815 6.127121 6.882747 7.878834 7.133016 25 H 5.713093 7.002762 7.787505 8.741220 8.119207 26 H 5.114086 6.496339 7.039142 8.072730 7.175022 27 H 4.895466 6.349298 7.229627 8.246214 7.387422 28 Br 4.967945 5.891205 7.262677 7.986530 7.318933 6 7 8 9 10 6 H 0.000000 7 H 2.529587 0.000000 8 H 3.082998 1.756694 0.000000 9 C 4.261677 2.797923 2.789616 0.000000 10 H 4.803462 3.150559 2.592130 1.101447 0.000000 11 H 4.441864 2.550336 3.079260 1.099302 1.761429 12 C 5.255784 4.208008 4.222688 1.530866 2.164868 13 C 6.615638 5.257099 5.275031 2.559099 2.834980 14 C 7.104653 5.399823 5.750604 3.149327 3.461585 15 H 8.191336 6.431885 6.709690 4.162480 4.324174 16 H 6.779874 4.789689 5.168436 2.893947 3.057280 17 H 6.941355 5.418708 6.057756 3.437890 4.034774 18 H 7.377165 6.238099 6.197595 3.504203 3.769702 19 H 5.355335 4.721003 4.444014 2.177720 2.594438 20 H 2.616120 2.515929 3.070901 2.157466 3.072138 21 H 3.137230 3.067361 2.516683 2.163116 2.513207 22 H 5.125436 4.339801 4.779997 2.206312 3.147599 23 O 5.337091 4.879730 5.697724 3.411979 4.453094 24 C 6.492916 6.185095 6.843772 4.402602 5.343359 25 H 7.347053 6.932375 7.735025 5.252234 6.185694 26 H 6.561141 6.671083 7.265686 5.032916 5.978446 27 H 6.991067 6.501937 6.917457 4.303647 5.086539 28 Br 7.767320 6.161898 5.586396 3.622034 3.079443 11 12 13 14 15 11 H 0.000000 12 C 2.168077 0.000000 13 C 2.833764 1.444159 0.000000 14 C 2.857997 2.541220 1.507681 0.000000 15 H 3.897526 3.466621 2.168080 1.092417 0.000000 16 H 2.352231 2.854422 2.170960 1.092784 1.775503 17 H 3.012281 2.774769 2.108443 1.102595 1.789789 18 H 3.877082 2.137768 1.087003 2.185452 2.449436 19 H 3.079937 1.097373 2.111921 3.479224 4.275040 20 H 2.513679 2.743054 4.113746 4.710976 5.789096 21 H 3.063409 2.783025 4.156019 5.128606 6.116337 22 H 2.464484 1.238244 2.091985 2.750562 3.714249 23 O 3.376974 2.691792 3.309837 3.554301 4.432227 24 C 4.513046 3.287132 3.580836 3.961039 4.602519 25 H 5.189226 4.173982 4.200337 4.251440 4.725855 26 H 5.285633 3.937670 4.426060 5.002952 5.647482 27 H 4.554214 2.930692 2.928279 3.531125 4.031885 28 Br 4.043787 3.171086 2.351218 3.044307 3.113308 16 17 18 19 20 16 H 0.000000 17 H 1.774274 0.000000 18 H 3.080480 2.622082 0.000000 19 H 3.871650 3.743922 2.381719 0.000000 20 H 4.625555 4.532053 4.814245 2.967015 0.000000 21 H 5.035737 5.296879 4.780079 2.517855 1.757857 22 H 3.196685 2.467156 2.572741 1.880525 2.516807 23 O 4.041228 2.821509 3.605237 3.206612 2.967386 24 C 4.724028 3.236675 3.453904 3.545671 4.101553 25 H 5.056314 3.365059 4.014920 4.554009 5.026588 26 H 5.753171 4.338904 4.201414 3.924083 4.362262 27 H 4.439112 3.047311 2.532876 3.069878 4.456271 28 Br 3.168299 4.074971 2.632777 3.375675 5.621004 21 22 23 24 25 21 H 0.000000 22 H 3.230146 0.000000 23 O 4.186775 1.453913 0.000000 24 C 5.049366 2.203113 1.369563 0.000000 25 H 6.095788 3.095327 2.087654 1.117061 0.000000 26 H 5.231842 2.919031 2.101978 1.119782 1.772489 27 H 5.055192 2.188125 2.090458 1.123938 1.768595 28 Br 5.003374 4.254184 5.604877 5.871340 6.499132 26 27 28 26 H 0.000000 27 H 1.773596 0.000000 28 Br 6.613708 5.085753 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 -2.382813 -0.601573 0.283913 2 6 0 -3.286286 -1.603403 -0.445330 3 6 0 -4.693224 -1.698510 0.154519 4 1 0 -5.315055 -2.418670 -0.390278 5 1 0 -4.655284 -2.017362 1.203781 6 1 0 -5.202443 -0.727073 0.123119 7 1 0 -3.359615 -1.319888 -1.505183 8 1 0 -2.813461 -2.596091 -0.428617 9 6 0 -0.967646 -0.508308 -0.301774 10 1 0 -0.474996 -1.492080 -0.250056 11 1 0 -1.045236 -0.257170 -1.369188 12 6 0 -0.108771 0.533967 0.419022 13 6 0 1.243579 0.752619 -0.038073 14 6 0 1.475068 1.085046 -1.490315 15 1 0 2.532458 1.251344 -1.708592 16 1 0 1.098154 0.306068 -2.157627 17 1 0 0.911233 2.009540 -1.697961 18 1 0 1.864288 1.324663 0.646808 19 1 0 -0.150777 0.389926 1.506089 20 1 0 -2.843793 0.396274 0.260776 21 1 0 -2.317714 -0.882272 1.346419 22 1 0 -0.647274 1.621936 0.174919 23 8 0 -1.284247 2.885889 -0.157574 24 6 0 -0.556972 3.786707 0.574068 25 1 0 -0.234503 4.684181 -0.007635 26 1 0 -1.085503 4.200887 1.470182 27 1 0 0.400727 3.364295 0.983481 28 35 0 2.550719 -1.182997 0.232113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7721778 0.4040837 0.2850641 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 784.8978366397 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003227 -0.001692 -0.000573 Ang= 0.42 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= 13661868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 511 500. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1579 207. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69818838 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131650 0.000192020 0.000101768 2 6 -0.000018839 -0.000111963 -0.000082876 3 6 -0.000024299 -0.000000659 0.000003045 4 1 0.000007088 -0.000007658 0.000003896 5 1 0.000001111 0.000003137 -0.000007017 6 1 0.000002705 0.000000753 -0.000002293 7 1 -0.000007361 0.000021661 -0.000002121 8 1 0.000004636 -0.000029166 0.000061032 9 6 0.000170310 0.000624857 0.000181583 10 1 -0.000007802 0.000082439 -0.000163466 11 1 -0.000064907 -0.000066614 -0.000017774 12 6 0.001262013 -0.000922001 0.001068543 13 6 -0.001204136 0.000353363 -0.000269077 14 6 0.000024900 0.001511903 -0.000556186 15 1 -0.000046677 0.000230140 0.000028015 16 1 -0.000026557 -0.000074135 0.000152984 17 1 -0.000554612 -0.001551286 0.000048881 18 1 -0.000128332 -0.000073105 0.000022993 19 1 -0.000105457 0.000103189 -0.000174365 20 1 -0.000152088 -0.000034284 -0.000016628 21 1 0.000009741 -0.000064476 -0.000024223 22 1 0.000491816 0.000405510 -0.000408004 23 8 0.000146136 -0.000577933 0.000623825 24 6 -0.000475541 0.000088095 -0.000965884 25 1 -0.000065644 -0.000088988 -0.000048565 26 1 0.000107731 -0.000094622 0.000053057 27 1 0.000510649 0.000633568 0.000354390 28 35 0.000011768 -0.000553744 0.000034468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551286 RMS 0.000421682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001620007 RMS 0.000241916 Search for a saddle point. Step number 89 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04824 -0.00011 0.00056 0.00175 0.00212 Eigenvalues --- 0.00238 0.00275 0.00351 0.00422 0.00830 Eigenvalues --- 0.01485 0.01785 0.02228 0.02702 0.02876 Eigenvalues --- 0.03214 0.03601 0.03865 0.03967 0.03993 Eigenvalues --- 0.04001 0.04064 0.04175 0.04465 0.04712 Eigenvalues --- 0.04720 0.05010 0.05851 0.05996 0.06581 Eigenvalues --- 0.06902 0.07016 0.07160 0.07308 0.07490 Eigenvalues --- 0.07596 0.08207 0.08575 0.09914 0.10888 Eigenvalues --- 0.11485 0.11842 0.12486 0.12878 0.13460 Eigenvalues --- 0.13564 0.13901 0.14466 0.15315 0.16120 Eigenvalues --- 0.16611 0.18185 0.19941 0.22503 0.22856 Eigenvalues --- 0.26792 0.27337 0.27503 0.27773 0.28404 Eigenvalues --- 0.29397 0.30936 0.31188 0.32106 0.32235 Eigenvalues --- 0.32410 0.32854 0.33230 0.33301 0.33326 Eigenvalues --- 0.33465 0.33515 0.33699 0.33720 0.34475 Eigenvalues --- 0.35186 0.38044 0.40729 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70926 0.46270 0.40521 -0.12024 -0.10965 A35 D61 D63 D52 R26 1 -0.09042 -0.08184 -0.07442 -0.06539 0.06385 RFO step: Lambda0=2.394291982D-06 Lambda=-2.36064129D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.03759747 RMS(Int)= 0.05130177 Iteration 2 RMS(Cart)= 0.01217949 RMS(Int)= 0.02001483 Iteration 3 RMS(Cart)= 0.00858502 RMS(Int)= 0.00131378 Iteration 4 RMS(Cart)= 0.00054877 RMS(Int)= 0.00124990 Iteration 5 RMS(Cart)= 0.00001678 RMS(Int)= 0.00124989 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00124989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 -0.00001 0.00000 -0.00043 -0.00043 2.89752 R2 2.89962 -0.00004 0.00000 -0.00055 -0.00055 2.89907 R3 2.07761 -0.00009 0.00000 -0.00076 -0.00076 2.07686 R4 2.08037 0.00006 0.00000 0.00049 0.00049 2.08087 R5 2.89587 -0.00002 0.00000 0.00008 0.00008 2.89595 R6 2.07788 0.00001 0.00000 0.00012 0.00012 2.07800 R7 2.07807 0.00004 0.00000 0.00017 0.00017 2.07824 R8 2.07191 0.00000 0.00000 0.00003 0.00003 2.07194 R9 2.07359 0.00001 0.00000 0.00014 0.00014 2.07373 R10 2.07352 -0.00001 0.00000 -0.00005 -0.00005 2.07347 R11 2.08143 -0.00008 0.00000 0.00002 0.00002 2.08145 R12 2.07738 -0.00001 0.00000 0.00007 0.00007 2.07745 R13 2.89292 -0.00018 0.00000 -0.00196 -0.00196 2.89096 R14 2.72906 0.00162 0.00000 0.00645 0.00615 2.73522 R15 2.07373 -0.00003 0.00000 -0.00013 -0.00013 2.07361 R16 2.33994 0.00034 0.00000 0.00343 0.00181 2.34176 R17 2.84910 -0.00003 0.00000 -0.00019 0.00015 2.84925 R18 2.05414 -0.00004 0.00000 0.00064 0.00064 2.05477 R19 4.44316 0.00042 0.00000 -0.01055 -0.01072 4.43243 R20 2.06437 0.00002 0.00000 0.00024 0.00024 2.06460 R21 2.06506 0.00021 0.00000 0.00046 0.00032 2.06538 R22 2.08360 -0.00139 0.00000 -0.00685 -0.00524 2.07836 R23 5.98722 0.00010 0.00000 -0.04548 -0.04511 5.94211 R24 5.75858 0.00040 0.00000 0.27105 0.27133 6.02992 R25 2.74750 -0.00016 0.00000 -0.00817 -0.00980 2.73770 R26 2.58810 0.00057 0.00000 0.00437 0.00406 2.59216 R27 2.11094 -0.00003 0.00000 -0.00025 -0.00025 2.11068 R28 2.11608 0.00006 0.00000 0.00010 0.00010 2.11618 R29 2.12394 -0.00066 0.00000 -0.00539 -0.00410 2.11983 A1 1.98401 0.00001 0.00000 0.00121 0.00121 1.98522 A2 1.91335 0.00012 0.00000 0.00448 0.00448 1.91783 A3 1.90416 -0.00008 0.00000 -0.00210 -0.00210 1.90206 A4 1.90023 -0.00008 0.00000 -0.00336 -0.00337 1.89686 A5 1.90642 -0.00001 0.00000 -0.00177 -0.00177 1.90464 A6 1.85097 0.00004 0.00000 0.00157 0.00157 1.85254 A7 1.97719 -0.00004 0.00000 -0.00067 -0.00067 1.97652 A8 1.90626 0.00000 0.00000 0.00113 0.00113 1.90738 A9 1.90624 0.00005 0.00000 -0.00001 -0.00001 1.90623 A10 1.90930 0.00004 0.00000 0.00052 0.00052 1.90982 A11 1.91005 -0.00004 0.00000 -0.00089 -0.00089 1.90916 A12 1.85051 -0.00001 0.00000 -0.00005 -0.00005 1.85047 A13 1.94655 0.00001 0.00000 0.00047 0.00047 1.94702 A14 1.93970 -0.00002 0.00000 -0.00071 -0.00071 1.93899 A15 1.93899 0.00001 0.00000 0.00041 0.00041 1.93940 A16 1.87957 -0.00000 0.00000 -0.00022 -0.00022 1.87934 A17 1.87978 0.00000 0.00000 0.00029 0.00029 1.88007 A18 1.87619 -0.00000 0.00000 -0.00026 -0.00026 1.87593 A19 1.91804 0.00003 0.00000 0.00050 0.00050 1.91853 A20 1.89591 0.00002 0.00000 0.00287 0.00287 1.89878 A21 1.95962 0.00012 0.00000 -0.00067 -0.00067 1.95895 A22 1.85585 0.00001 0.00000 -0.00013 -0.00013 1.85572 A23 1.91246 -0.00025 0.00000 -0.00323 -0.00323 1.90923 A24 1.91904 0.00006 0.00000 0.00074 0.00074 1.91977 A25 2.07080 0.00019 0.00000 -0.00129 0.00074 2.07154 A26 1.93433 0.00012 0.00000 0.00290 0.00175 1.93608 A27 1.83527 -0.00014 0.00000 -0.01086 -0.00857 1.82670 A28 1.94901 -0.00023 0.00000 -0.00469 -0.00429 1.94472 A29 1.78423 0.00003 0.00000 0.01099 0.00598 1.79021 A30 1.86917 0.00001 0.00000 0.00379 0.00508 1.87425 A31 2.07377 0.00031 0.00000 0.00541 0.00438 2.07815 A32 1.99872 -0.00012 0.00000 -0.00389 -0.00407 1.99465 A33 1.93862 -0.00021 0.00000 -0.00323 -0.00180 1.93682 A34 1.98579 -0.00017 0.00000 -0.00180 -0.00143 1.98436 A35 1.77914 0.00005 0.00000 -0.00054 -0.00057 1.77857 A36 1.61418 0.00008 0.00000 0.00372 0.00361 1.61780 A37 1.95481 0.00016 0.00000 0.00212 0.00191 1.95672 A38 1.95851 -0.00017 0.00000 -0.00210 -0.00192 1.95658 A39 1.86268 0.00010 0.00000 -0.00235 -0.00279 1.85989 A40 1.89690 0.00003 0.00000 0.00064 0.00062 1.89752 A41 1.90679 0.00001 0.00000 0.00273 0.00365 1.91044 A42 1.88212 -0.00014 0.00000 -0.00106 -0.00149 1.88063 A43 1.28315 0.00016 0.00000 0.01561 0.01544 1.29859 A44 1.86786 0.00080 0.00000 0.02731 0.02705 1.89491 A45 3.10854 -0.00082 0.00000 -0.04802 -0.04757 3.06097 A46 1.78952 0.00024 0.00000 0.01690 0.01377 1.80329 A47 1.98619 0.00025 0.00000 0.00113 -0.00027 1.98592 A48 2.00441 -0.00026 0.00000 -0.00382 -0.00238 2.00203 A49 1.98218 -0.00004 0.00000 0.00029 0.00020 1.98239 A50 1.82949 0.00010 0.00000 0.00089 0.00090 1.83039 A51 1.81900 -0.00006 0.00000 0.00119 0.00327 1.82227 A52 1.82315 0.00003 0.00000 0.00074 -0.00129 1.82186 A53 1.56010 0.00040 0.00000 -0.05587 -0.04973 1.51037 A54 0.75471 -0.00004 0.00000 0.00633 0.00637 0.76108 D1 3.13264 -0.00005 0.00000 -0.00015 -0.00015 3.13249 D2 -1.01773 -0.00003 0.00000 0.00089 0.00089 -1.01684 D3 0.99887 -0.00001 0.00000 0.00145 0.00145 1.00032 D4 -1.01951 -0.00006 0.00000 -0.00034 -0.00034 -1.01985 D5 1.11331 -0.00004 0.00000 0.00069 0.00070 1.11400 D6 3.12990 -0.00002 0.00000 0.00126 0.00126 3.13116 D7 1.00041 0.00000 0.00000 0.00285 0.00285 1.00326 D8 3.13322 0.00003 0.00000 0.00389 0.00389 3.13711 D9 -1.13337 0.00005 0.00000 0.00445 0.00445 -1.12891 D10 -1.04221 0.00003 0.00000 0.02880 0.02879 -1.01342 D11 0.98149 0.00008 0.00000 0.03054 0.03054 1.01203 D12 3.10765 0.00025 0.00000 0.03303 0.03303 3.14068 D13 3.10270 -0.00007 0.00000 0.02468 0.02468 3.12737 D14 -1.15679 -0.00002 0.00000 0.02642 0.02643 -1.13036 D15 0.96937 0.00015 0.00000 0.02891 0.02891 0.99828 D16 1.08878 -0.00006 0.00000 0.02561 0.02561 1.11439 D17 3.11248 -0.00002 0.00000 0.02736 0.02736 3.13984 D18 -1.04455 0.00015 0.00000 0.02985 0.02984 -1.01471 D19 3.13763 0.00001 0.00000 0.00727 0.00727 -3.13829 D20 -1.04798 0.00000 0.00000 0.00683 0.00683 -1.04115 D21 1.04026 -0.00001 0.00000 0.00630 0.00630 1.04656 D22 1.00651 0.00001 0.00000 0.00590 0.00590 1.01240 D23 3.10409 0.00000 0.00000 0.00545 0.00545 3.10954 D24 -1.09086 -0.00001 0.00000 0.00493 0.00493 -1.08593 D25 -1.01391 0.00002 0.00000 0.00616 0.00616 -1.00775 D26 1.08367 0.00001 0.00000 0.00571 0.00571 1.08938 D27 -3.11128 0.00000 0.00000 0.00519 0.00519 -3.10609 D28 -3.12193 -0.00010 0.00000 0.01037 0.01204 -3.10989 D29 0.87227 -0.00007 0.00000 0.01564 0.01591 0.88818 D30 -1.14178 -0.00006 0.00000 0.01576 0.01383 -1.12795 D31 1.02477 -0.00004 0.00000 0.01248 0.01414 1.03891 D32 -1.26422 -0.00001 0.00000 0.01775 0.01802 -1.24621 D33 3.00491 -0.00001 0.00000 0.01787 0.01594 3.02085 D34 -1.00901 0.00004 0.00000 0.01410 0.01576 -0.99325 D35 2.98519 0.00008 0.00000 0.01936 0.01963 3.00482 D36 0.97114 0.00008 0.00000 0.01948 0.01755 0.98869 D37 0.94821 -0.00001 0.00000 -0.00524 -0.00470 0.94351 D38 -2.90589 -0.00005 0.00000 -0.00651 -0.00695 -2.91283 D39 -1.10624 -0.00013 0.00000 -0.00577 -0.00562 -1.11186 D40 -3.05256 0.00012 0.00000 -0.00712 -0.00587 -3.05843 D41 -0.62347 0.00008 0.00000 -0.00840 -0.00811 -0.63159 D42 1.17617 0.00000 0.00000 -0.00765 -0.00679 1.16938 D43 -1.05954 0.00006 0.00000 0.00115 0.00137 -1.05817 D44 1.36954 0.00001 0.00000 -0.00012 -0.00087 1.36867 D45 -3.11400 -0.00006 0.00000 0.00062 0.00046 -3.11354 D46 -0.77236 0.00003 0.00000 0.39327 0.39354 -0.37883 D47 1.40120 0.00020 0.00000 0.39218 0.39335 1.79455 D48 -2.83099 -0.00004 0.00000 0.39350 0.39338 -2.43761 D49 3.11735 -0.00009 0.00000 -0.02626 -0.02741 3.08995 D50 -1.02670 -0.00005 0.00000 -0.02539 -0.02660 -1.05330 D51 1.03134 -0.00026 0.00000 -0.02932 -0.03119 1.00015 D52 0.68329 -0.00006 0.00000 -0.02416 -0.02414 0.65914 D53 2.82242 -0.00003 0.00000 -0.02329 -0.02334 2.79908 D54 -1.40272 -0.00023 0.00000 -0.02722 -0.02793 -1.43065 D55 -1.02958 -0.00013 0.00000 -0.02760 -0.02755 -1.05713 D56 1.10956 -0.00010 0.00000 -0.02674 -0.02674 1.08281 D57 -3.11559 -0.00030 0.00000 -0.03066 -0.03134 3.13626 D58 1.79563 0.00023 0.00000 0.00959 0.00938 1.80501 D59 -0.43057 -0.00007 0.00000 0.00521 0.00546 -0.42511 D60 -2.43665 0.00008 0.00000 0.00620 0.00610 -2.43055 D61 -0.74510 0.00003 0.00000 0.01159 0.01177 -0.73333 D62 1.42649 0.00014 0.00000 0.01333 0.01334 1.43983 D63 -2.79157 0.00009 0.00000 0.01634 0.01720 -2.77437 D64 0.35230 0.00015 0.00000 -0.01223 -0.01291 0.33939 D65 -1.76452 -0.00011 0.00000 -0.01493 -0.01561 -1.78013 D66 2.45989 -0.00008 0.00000 -0.01660 -0.01752 2.44238 D67 0.62802 -0.00002 0.00000 -0.01171 -0.01175 0.61627 D68 -2.60670 0.00038 0.00000 -0.00868 -0.00409 -2.61078 D69 -2.44756 0.00019 0.00000 -0.45589 -0.45360 -2.90116 D70 2.31271 0.00002 0.00000 -0.02455 -0.02773 2.28498 D71 -1.86180 0.00014 0.00000 -0.02544 -0.02860 -1.89040 D72 0.23513 -0.00005 0.00000 -0.02718 -0.03201 0.20312 D73 0.75216 0.00045 0.00000 -0.00955 -0.01292 0.73924 D74 -1.41879 0.00020 0.00000 -0.01198 -0.01501 -1.43380 D75 2.94893 0.00011 0.00000 -0.01365 -0.01672 2.93221 Item Value Threshold Converged? Maximum Force 0.001620 0.000015 NO RMS Force 0.000242 0.000010 NO Maximum Displacement 0.277140 0.000060 NO RMS Displacement 0.051956 0.000040 NO Predicted change in Energy=-2.040909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042454 0.135281 0.134563 2 6 0 0.073332 -0.298472 1.600670 3 6 0 1.505939 -0.229646 2.140460 4 1 0 1.557367 -0.548368 3.188275 5 1 0 2.177496 -0.876643 1.561993 6 1 0 1.901643 0.792101 2.082373 7 1 0 -0.581154 0.332842 2.218953 8 1 0 -0.307442 -1.324850 1.705695 9 6 0 -1.470246 0.058696 -0.421385 10 1 0 -1.854399 -0.969452 -0.328922 11 1 0 -2.125061 0.689927 0.196120 12 6 0 -1.546416 0.499733 -1.884279 13 6 0 -2.837830 0.519925 -2.537616 14 6 0 -3.967284 1.292214 -1.904178 15 1 0 -4.872118 1.273795 -2.516210 16 1 0 -4.211277 0.919650 -0.906075 17 1 0 -3.617368 2.329532 -1.798636 18 1 0 -2.790356 0.623193 -3.618999 19 1 0 -0.798233 -0.025303 -2.491435 20 1 0 0.325582 1.164387 0.019039 21 1 0 0.618111 -0.496802 -0.479153 22 1 0 -1.234078 1.698806 -1.867059 23 8 0 -0.898835 3.101923 -1.734068 24 6 0 -0.778771 3.522780 -3.034090 25 1 0 -1.344868 4.459085 -3.258565 26 1 0 0.270555 3.735663 -3.362156 27 1 0 -1.159707 2.779863 -3.783306 28 35 0 -3.744095 -1.639238 -2.672782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533303 0.000000 3 C 2.560140 1.532473 0.000000 4 H 3.514536 2.187533 1.096424 0.000000 5 H 2.826610 2.182495 1.097369 1.771192 0.000000 6 H 2.829291 2.182683 1.097234 1.771554 1.769633 7 H 2.161923 1.099629 2.162987 2.507866 3.082953 8 H 2.161170 1.099759 2.162601 2.505690 2.529121 9 C 1.534123 2.568835 3.937496 4.750223 4.256133 10 H 2.172187 2.808858 4.235213 4.918143 4.454250 11 H 2.156078 2.789736 4.220218 4.903738 4.778258 12 C 2.543708 3.924995 5.103665 6.038443 5.257254 13 C 3.886208 5.125431 6.427642 7.296906 6.626514 14 C 4.571570 5.580396 6.973617 7.735800 7.380827 15 H 5.625697 6.624063 8.038938 8.786337 8.423371 16 H 4.367751 5.111308 6.579424 7.224683 7.080569 17 H 4.618658 5.664181 6.950838 7.741413 7.426562 18 H 4.677419 6.024543 7.235804 8.161754 7.332921 19 H 2.737308 4.192800 5.177395 6.171026 5.100001 20 H 1.099025 2.169134 2.799464 3.807215 3.158496 21 H 1.101146 2.159117 2.778846 3.786145 2.596582 22 H 2.805543 4.209939 5.223680 6.196642 5.479979 23 O 3.609174 4.860892 5.647500 6.602047 6.013054 24 C 4.696560 6.067046 6.787972 7.794204 7.015584 25 H 5.648441 6.946784 7.698102 8.663678 8.007173 26 H 5.028695 6.398655 6.894102 7.932022 7.011208 27 H 4.857136 6.323269 7.159177 8.189174 7.285546 28 Br 4.973153 5.884964 7.260655 7.977938 7.319844 6 7 8 9 10 6 H 0.000000 7 H 2.528607 0.000000 8 H 3.082762 1.756785 0.000000 9 C 4.263370 2.799469 2.791198 0.000000 10 H 4.798464 3.131899 2.580513 1.101458 0.000000 11 H 4.447778 2.569633 3.105138 1.099340 1.761382 12 C 5.263926 4.218543 4.213321 1.529829 2.161596 13 C 6.624272 5.268068 5.273684 2.561533 2.839667 14 C 7.112454 5.420930 5.768419 3.155224 3.472874 15 H 8.201392 6.459066 6.738970 4.175822 4.350060 16 H 6.805504 4.825758 5.205676 2.913661 3.075173 17 H 6.919927 5.417231 6.049004 3.415208 4.018882 18 H 7.385731 6.248725 6.189677 3.505150 3.773213 19 H 5.373750 4.728969 4.421040 2.178018 2.585220 20 H 2.622958 2.520568 3.072756 2.154420 3.070287 21 H 3.141678 3.066973 2.513141 2.161747 2.521760 22 H 5.123755 4.357484 4.771344 2.199025 3.141698 23 O 5.267179 4.836849 5.637201 3.363165 4.411761 24 C 6.389007 6.148920 6.796118 4.393659 5.353042 25 H 7.246531 6.900171 7.692466 5.237245 6.189624 26 H 6.400617 6.591919 7.185123 5.019822 5.987825 27 H 6.908636 6.507669 6.906820 4.336323 5.145166 28 Br 7.771568 6.149990 5.574988 3.622452 3.084355 11 12 13 14 15 11 H 0.000000 12 C 2.167733 0.000000 13 C 2.830238 1.447414 0.000000 14 C 2.857934 2.547357 1.507760 0.000000 15 H 3.904351 3.472579 2.169587 1.092541 0.000000 16 H 2.370634 2.869617 2.169807 1.092953 1.776137 17 H 2.982337 2.764840 2.104388 1.099822 1.789942 18 H 3.873267 2.138196 1.087340 2.184802 2.444005 19 H 3.081392 1.097305 2.111721 3.481897 4.276075 20 H 2.502423 2.751138 4.118130 4.705721 5.784077 21 H 3.064199 2.766340 4.149040 5.124171 6.117780 22 H 2.463411 1.239204 2.100340 2.763532 3.719861 23 O 3.323699 2.685761 3.327477 3.566421 4.443059 24 C 4.502422 3.324177 3.674691 4.052005 4.699109 25 H 5.172050 4.195921 4.273838 4.329031 4.810266 26 H 5.260876 3.994589 4.547846 5.104451 5.763984 27 H 4.597344 2.992464 3.078176 3.691438 4.201877 28 Br 4.034462 3.166502 2.345543 3.038746 3.127733 16 17 18 19 20 16 H 0.000000 17 H 1.771203 0.000000 18 H 3.076826 2.628547 0.000000 19 H 3.880100 3.738013 2.379181 0.000000 20 H 4.636683 4.495371 4.820506 2.996799 0.000000 21 H 5.050900 5.260083 4.767669 2.505518 1.758782 22 H 3.224018 2.466286 2.578418 1.884770 2.505097 23 O 4.052179 2.826867 3.643476 3.219203 2.885590 24 C 4.804876 3.317803 3.577177 3.589394 4.012880 25 H 5.126218 3.439571 4.115024 4.582253 4.938434 26 H 5.835159 4.420152 4.372941 4.005663 4.248173 27 H 4.588130 3.190895 2.708734 3.109430 4.390180 28 Br 3.144428 4.065873 2.631262 3.363894 5.627476 21 22 23 24 25 21 H 0.000000 22 H 3.190232 0.000000 23 O 4.102043 1.448727 0.000000 24 C 4.963468 2.212723 1.371712 0.000000 25 H 6.011591 3.093171 2.089240 1.116926 0.000000 26 H 5.132861 2.940752 2.102325 1.119836 1.773037 27 H 4.981425 2.201413 2.090730 1.121768 1.769018 28 Br 5.014580 4.253460 5.608502 5.964069 6.579437 26 27 28 26 H 0.000000 27 H 1.771036 0.000000 28 Br 6.744051 5.238395 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 -2.356157 -0.640580 0.267523 2 6 0 -3.225013 -1.686279 -0.441435 3 6 0 -4.634533 -1.802134 0.148736 4 1 0 -5.229962 -2.558732 -0.375831 5 1 0 -4.597010 -2.083653 1.208717 6 1 0 -5.171607 -0.847806 0.079947 7 1 0 -3.295348 -1.435974 -1.509885 8 1 0 -2.726587 -2.665317 -0.391171 9 6 0 -0.938118 -0.524070 -0.306171 10 1 0 -0.428979 -1.499144 -0.249438 11 1 0 -1.007710 -0.273501 -1.374310 12 6 0 -0.102508 0.528528 0.424696 13 6 0 1.248152 0.781799 -0.029811 14 6 0 1.480687 1.128201 -1.478698 15 1 0 2.530925 1.346670 -1.685868 16 1 0 1.148889 0.332264 -2.150219 17 1 0 0.872452 2.019978 -1.689392 18 1 0 1.850320 1.366577 0.661374 19 1 0 -0.137418 0.372185 1.510246 20 1 0 -2.839459 0.345046 0.214468 21 1 0 -2.292912 -0.893353 1.337397 22 1 0 -0.673024 1.602544 0.186727 23 8 0 -1.387732 2.806694 -0.184791 24 6 0 -0.791804 3.776725 0.580391 25 1 0 -0.492449 4.684990 0.003359 26 1 0 -1.423544 4.164679 1.419693 27 1 0 0.154711 3.437506 1.077786 28 35 0 2.593609 -1.121190 0.234667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7797809 0.4011717 0.2845360 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 784.6247367775 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999874 0.000560 0.002040 -0.015716 Ang= 1.82 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1741 511. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1573 703. Error on total polarization charges = 0.01235 SCF Done: E(RB3LYP) = -2962.69824146 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024126 -0.000042994 -0.000027803 2 6 -0.000014812 0.000021211 0.000037536 3 6 0.000004922 -0.000002757 0.000006365 4 1 -0.000011838 0.000037178 0.000017692 5 1 -0.000008837 0.000006866 0.000025804 6 1 -0.000003648 0.000014912 -0.000003775 7 1 0.000020517 0.000029042 0.000021340 8 1 -0.000035791 0.000039239 0.000001333 9 6 -0.000125822 -0.000207689 -0.000037214 10 1 -0.000017524 -0.000050882 0.000115083 11 1 0.000079815 0.000032651 0.000024668 12 6 -0.000514808 -0.000301113 -0.000575729 13 6 0.000446487 -0.000229487 0.000070397 14 6 0.000402133 0.000112752 0.000228632 15 1 0.000101965 0.000177548 0.000042281 16 1 -0.000131651 -0.000001816 0.000124451 17 1 -0.000322579 0.000207019 -0.000099429 18 1 -0.000031913 -0.000008867 0.000023552 19 1 0.000068117 0.000085144 0.000032617 20 1 -0.000024545 -0.000042945 -0.000038500 21 1 0.000017422 0.000057699 0.000014631 22 1 0.000029233 0.000400077 0.000401668 23 8 0.000256923 0.000152687 -0.000092569 24 6 0.000007435 -0.000161576 0.000073927 25 1 0.000023405 -0.000074173 -0.000220546 26 1 -0.000082992 0.000066873 0.000076529 27 1 -0.000127563 0.000129421 -0.000099369 28 35 -0.000028176 -0.000446021 -0.000143571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575729 RMS 0.000165859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577715 RMS 0.000111511 Search for a saddle point. Step number 90 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 76 77 78 79 80 83 84 85 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04766 0.00007 0.00110 0.00177 0.00217 Eigenvalues --- 0.00259 0.00271 0.00329 0.00437 0.00847 Eigenvalues --- 0.01476 0.01664 0.02197 0.02701 0.02822 Eigenvalues --- 0.03218 0.03602 0.03825 0.03966 0.03993 Eigenvalues --- 0.04003 0.04060 0.04178 0.04513 0.04712 Eigenvalues --- 0.04720 0.05034 0.05833 0.06143 0.06617 Eigenvalues --- 0.06881 0.07050 0.07227 0.07306 0.07483 Eigenvalues --- 0.07600 0.08207 0.08644 0.09918 0.10874 Eigenvalues --- 0.11476 0.11827 0.12486 0.12807 0.13442 Eigenvalues --- 0.13551 0.13697 0.14410 0.15233 0.16120 Eigenvalues --- 0.16601 0.18157 0.19934 0.22489 0.22840 Eigenvalues --- 0.26792 0.27340 0.27515 0.27773 0.28404 Eigenvalues --- 0.29396 0.30934 0.31226 0.32106 0.32235 Eigenvalues --- 0.32410 0.32853 0.33229 0.33301 0.33326 Eigenvalues --- 0.33463 0.33515 0.33679 0.33699 0.34475 Eigenvalues --- 0.35185 0.37877 0.40610 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70659 0.46092 0.40605 -0.11931 -0.11004 A35 D61 D63 R26 R23 1 -0.08820 -0.08177 -0.07568 0.06288 0.06283 RFO step: Lambda0=1.778029785D-06 Lambda=-4.02573211D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01740823 RMS(Int)= 0.00099793 Iteration 2 RMS(Cart)= 0.00261086 RMS(Int)= 0.00006043 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00005901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89752 0.00005 0.00000 0.00021 0.00021 2.89773 R2 2.89907 -0.00003 0.00000 0.00007 0.00007 2.89914 R3 2.07686 -0.00005 0.00000 0.00017 0.00017 2.07702 R4 2.08087 -0.00003 0.00000 -0.00019 -0.00019 2.08068 R5 2.89595 -0.00001 0.00000 -0.00006 -0.00006 2.89589 R6 2.07800 0.00001 0.00000 -0.00004 -0.00004 2.07796 R7 2.07824 -0.00001 0.00000 -0.00004 -0.00004 2.07820 R8 2.07194 0.00001 0.00000 -0.00000 -0.00000 2.07194 R9 2.07373 -0.00001 0.00000 -0.00007 -0.00007 2.07366 R10 2.07347 -0.00000 0.00000 0.00002 0.00002 2.07349 R11 2.08145 0.00006 0.00000 0.00000 0.00000 2.08146 R12 2.07745 -0.00002 0.00000 -0.00004 -0.00004 2.07741 R13 2.89096 0.00016 0.00000 0.00092 0.00092 2.89188 R14 2.73522 -0.00045 0.00000 -0.00009 -0.00011 2.73511 R15 2.07361 -0.00001 0.00000 -0.00000 -0.00000 2.07360 R16 2.34176 0.00058 0.00000 -0.00295 -0.00302 2.33874 R17 2.84925 0.00017 0.00000 0.00054 0.00055 2.84981 R18 2.05477 -0.00002 0.00000 -0.00028 -0.00028 2.05449 R19 4.43243 0.00020 0.00000 0.00221 0.00221 4.43464 R20 2.06460 -0.00011 0.00000 -0.00014 -0.00014 2.06447 R21 2.06538 0.00007 0.00000 0.00033 0.00032 2.06571 R22 2.07836 0.00008 0.00000 0.00038 0.00045 2.07881 R23 5.94211 0.00029 0.00000 0.02219 0.02221 5.96431 R24 6.02992 0.00000 0.00000 -0.03096 -0.03094 5.99897 R25 2.73770 0.00016 0.00000 0.01242 0.01234 2.75004 R26 2.59216 0.00006 0.00000 -0.00142 -0.00143 2.59073 R27 2.11068 -0.00003 0.00000 0.00059 0.00059 2.11127 R28 2.11618 -0.00009 0.00000 0.00003 0.00003 2.11621 R29 2.11983 -0.00003 0.00000 0.00080 0.00086 2.12069 A1 1.98522 -0.00018 0.00000 -0.00091 -0.00091 1.98431 A2 1.91783 0.00004 0.00000 -0.00118 -0.00118 1.91665 A3 1.90206 0.00010 0.00000 0.00105 0.00105 1.90311 A4 1.89686 0.00004 0.00000 0.00051 0.00051 1.89737 A5 1.90464 0.00006 0.00000 0.00080 0.00080 1.90545 A6 1.85254 -0.00005 0.00000 -0.00022 -0.00022 1.85232 A7 1.97652 0.00009 0.00000 0.00052 0.00052 1.97704 A8 1.90738 -0.00003 0.00000 -0.00055 -0.00055 1.90684 A9 1.90623 -0.00003 0.00000 -0.00000 -0.00000 1.90623 A10 1.90982 -0.00004 0.00000 -0.00020 -0.00020 1.90962 A11 1.90916 -0.00000 0.00000 0.00024 0.00024 1.90941 A12 1.85047 0.00001 0.00000 -0.00004 -0.00004 1.85042 A13 1.94702 -0.00002 0.00000 -0.00023 -0.00023 1.94679 A14 1.93899 0.00001 0.00000 0.00022 0.00022 1.93921 A15 1.93940 -0.00001 0.00000 -0.00009 -0.00009 1.93931 A16 1.87934 0.00001 0.00000 0.00010 0.00010 1.87944 A17 1.88007 0.00000 0.00000 -0.00012 -0.00012 1.87996 A18 1.87593 0.00001 0.00000 0.00013 0.00013 1.87606 A19 1.91853 -0.00009 0.00000 -0.00005 -0.00005 1.91849 A20 1.89878 -0.00008 0.00000 -0.00137 -0.00137 1.89741 A21 1.95895 0.00015 0.00000 0.00034 0.00034 1.95929 A22 1.85572 0.00002 0.00000 0.00017 0.00017 1.85588 A23 1.90923 0.00008 0.00000 0.00151 0.00151 1.91074 A24 1.91977 -0.00008 0.00000 -0.00063 -0.00063 1.91914 A25 2.07154 -0.00026 0.00000 -0.00232 -0.00224 2.06930 A26 1.93608 0.00009 0.00000 0.00031 0.00026 1.93634 A27 1.82670 0.00006 0.00000 0.00268 0.00279 1.82949 A28 1.94472 0.00010 0.00000 0.00043 0.00046 1.94518 A29 1.79021 0.00006 0.00000 0.00268 0.00245 1.79266 A30 1.87425 -0.00006 0.00000 -0.00374 -0.00368 1.87057 A31 2.07815 -0.00016 0.00000 -0.00158 -0.00164 2.07652 A32 1.99465 0.00011 0.00000 0.00162 0.00162 1.99627 A33 1.93682 0.00001 0.00000 -0.00204 -0.00197 1.93485 A34 1.98436 0.00001 0.00000 -0.00009 -0.00007 1.98429 A35 1.77857 0.00010 0.00000 0.00387 0.00387 1.78245 A36 1.61780 -0.00003 0.00000 -0.00169 -0.00170 1.61610 A37 1.95672 0.00004 0.00000 -0.00003 -0.00004 1.95668 A38 1.95658 -0.00013 0.00000 0.00101 0.00102 1.95760 A39 1.85989 0.00020 0.00000 0.00287 0.00284 1.86273 A40 1.89752 0.00001 0.00000 -0.00027 -0.00028 1.89724 A41 1.91044 -0.00024 0.00000 -0.00387 -0.00382 1.90662 A42 1.88063 0.00012 0.00000 0.00019 0.00017 1.88080 A43 1.29859 0.00011 0.00000 -0.00497 -0.00498 1.29361 A44 1.89491 -0.00027 0.00000 -0.01176 -0.01179 1.88312 A45 3.06097 0.00048 0.00000 0.01666 0.01664 3.07761 A46 1.80329 -0.00002 0.00000 -0.00222 -0.00235 1.80094 A47 1.98592 0.00012 0.00000 0.00185 0.00179 1.98771 A48 2.00203 -0.00006 0.00000 -0.00009 -0.00004 2.00199 A49 1.98239 0.00015 0.00000 0.00149 0.00150 1.98389 A50 1.83039 -0.00007 0.00000 -0.00109 -0.00109 1.82930 A51 1.82227 -0.00023 0.00000 -0.00301 -0.00291 1.81936 A52 1.82186 0.00005 0.00000 0.00034 0.00023 1.82210 A53 1.51037 0.00009 0.00000 0.01040 0.01071 1.52108 A54 0.76108 -0.00004 0.00000 -0.00289 -0.00289 0.75819 D1 3.13249 0.00002 0.00000 -0.00613 -0.00613 3.12636 D2 -1.01684 0.00001 0.00000 -0.00644 -0.00644 -1.02328 D3 1.00032 -0.00001 0.00000 -0.00679 -0.00679 0.99353 D4 -1.01985 -0.00002 0.00000 -0.00699 -0.00699 -1.02684 D5 1.11400 -0.00003 0.00000 -0.00730 -0.00729 1.10671 D6 3.13116 -0.00005 0.00000 -0.00765 -0.00765 3.12351 D7 1.00326 -0.00000 0.00000 -0.00732 -0.00732 0.99594 D8 3.13711 -0.00001 0.00000 -0.00762 -0.00762 3.12949 D9 -1.12891 -0.00003 0.00000 -0.00798 -0.00798 -1.13689 D10 -1.01342 0.00001 0.00000 -0.01358 -0.01358 -1.02700 D11 1.01203 -0.00007 0.00000 -0.01419 -0.01419 0.99784 D12 3.14068 -0.00013 0.00000 -0.01572 -0.01572 3.12496 D13 3.12737 0.00005 0.00000 -0.01181 -0.01181 3.11556 D14 -1.13036 -0.00002 0.00000 -0.01242 -0.01242 -1.14278 D15 0.99828 -0.00009 0.00000 -0.01394 -0.01394 0.98433 D16 1.11439 0.00005 0.00000 -0.01226 -0.01226 1.10213 D17 3.13984 -0.00002 0.00000 -0.01287 -0.01287 3.12697 D18 -1.01471 -0.00009 0.00000 -0.01439 -0.01439 -1.02910 D19 -3.13829 -0.00002 0.00000 -0.00491 -0.00491 3.13999 D20 -1.04115 -0.00002 0.00000 -0.00480 -0.00480 -1.04595 D21 1.04656 -0.00001 0.00000 -0.00455 -0.00455 1.04202 D22 1.01240 -0.00002 0.00000 -0.00442 -0.00442 1.00799 D23 3.10954 -0.00002 0.00000 -0.00430 -0.00430 3.10524 D24 -1.08593 -0.00001 0.00000 -0.00405 -0.00405 -1.08998 D25 -1.00775 -0.00000 0.00000 -0.00439 -0.00439 -1.01214 D26 1.08938 -0.00000 0.00000 -0.00427 -0.00427 1.08511 D27 -3.10609 0.00001 0.00000 -0.00402 -0.00402 -3.11011 D28 -3.10989 0.00002 0.00000 -0.01350 -0.01342 -3.12331 D29 0.88818 0.00002 0.00000 -0.01221 -0.01219 0.87598 D30 -1.12795 0.00000 0.00000 -0.00944 -0.00954 -1.13749 D31 1.03891 -0.00002 0.00000 -0.01474 -0.01466 1.02425 D32 -1.24621 -0.00002 0.00000 -0.01345 -0.01343 -1.25964 D33 3.02085 -0.00003 0.00000 -0.01068 -0.01078 3.01007 D34 -0.99325 -0.00004 0.00000 -0.01546 -0.01538 -1.00863 D35 3.00482 -0.00004 0.00000 -0.01416 -0.01415 2.99067 D36 0.98869 -0.00006 0.00000 -0.01140 -0.01149 0.97719 D37 0.94351 0.00005 0.00000 -0.00106 -0.00104 0.94247 D38 -2.91283 -0.00001 0.00000 -0.00110 -0.00112 -2.91395 D39 -1.11186 0.00002 0.00000 -0.00346 -0.00346 -1.11532 D40 -3.05843 0.00004 0.00000 -0.00243 -0.00237 -3.06080 D41 -0.63159 -0.00001 0.00000 -0.00246 -0.00245 -0.63404 D42 1.16938 0.00001 0.00000 -0.00483 -0.00479 1.16459 D43 -1.05817 0.00005 0.00000 -0.00514 -0.00512 -1.06329 D44 1.36867 -0.00000 0.00000 -0.00517 -0.00521 1.36347 D45 -3.11354 0.00002 0.00000 -0.00754 -0.00754 -3.12109 D46 -0.37883 0.00020 0.00000 -0.05251 -0.05251 -0.43134 D47 1.79455 -0.00004 0.00000 -0.05266 -0.05261 1.74194 D48 -2.43761 0.00008 0.00000 -0.05246 -0.05247 -2.49008 D49 3.08995 -0.00003 0.00000 0.00651 0.00645 3.09640 D50 -1.05330 -0.00008 0.00000 0.00687 0.00682 -1.04648 D51 1.00015 0.00012 0.00000 0.00943 0.00934 1.00949 D52 0.65914 -0.00002 0.00000 0.00588 0.00588 0.66503 D53 2.79908 -0.00007 0.00000 0.00625 0.00625 2.80533 D54 -1.43065 0.00013 0.00000 0.00880 0.00877 -1.42189 D55 -1.05713 -0.00003 0.00000 0.00598 0.00598 -1.05115 D56 1.08281 -0.00009 0.00000 0.00634 0.00635 1.08916 D57 3.13626 0.00011 0.00000 0.00890 0.00887 -3.13806 D58 1.80501 -0.00014 0.00000 -0.00165 -0.00167 1.80333 D59 -0.42511 -0.00001 0.00000 -0.00109 -0.00109 -0.42620 D60 -2.43055 -0.00003 0.00000 -0.00115 -0.00116 -2.43171 D61 -0.73333 0.00009 0.00000 -0.00063 -0.00062 -0.73395 D62 1.43983 0.00006 0.00000 -0.00018 -0.00017 1.43966 D63 -2.77437 -0.00015 0.00000 -0.00483 -0.00477 -2.77914 D64 0.33939 0.00004 0.00000 -0.00056 -0.00059 0.33880 D65 -1.78013 0.00002 0.00000 -0.00005 -0.00007 -1.78020 D66 2.44238 0.00007 0.00000 0.00230 0.00227 2.44464 D67 0.61627 0.00000 0.00000 0.00214 0.00214 0.61841 D68 -2.61078 -0.00001 0.00000 -0.00169 -0.00147 -2.61225 D69 -2.90116 0.00026 0.00000 0.07225 0.07231 -2.82884 D70 2.28498 -0.00009 0.00000 -0.00452 -0.00466 2.28031 D71 -1.89040 -0.00013 0.00000 -0.00459 -0.00474 -1.89514 D72 0.20312 0.00001 0.00000 -0.00304 -0.00327 0.19985 D73 0.73924 -0.00009 0.00000 0.00942 0.00929 0.74853 D74 -1.43380 -0.00017 0.00000 0.00832 0.00819 -1.42561 D75 2.93221 -0.00003 0.00000 0.01049 0.01036 2.94257 Item Value Threshold Converged? Maximum Force 0.000578 0.000015 NO RMS Force 0.000112 0.000010 NO Maximum Displacement 0.078187 0.000060 NO RMS Displacement 0.020010 0.000040 NO Predicted change in Energy=-1.971975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036609 0.126364 0.137792 2 6 0 0.069669 -0.295491 1.608199 3 6 0 1.502598 -0.249148 2.149437 4 1 0 1.545564 -0.554107 3.201719 5 1 0 2.161430 -0.918018 1.581376 6 1 0 1.919555 0.763266 2.077968 7 1 0 -0.573044 0.354601 2.219297 8 1 0 -0.331369 -1.313070 1.722764 9 6 0 -1.464364 0.063161 -0.420036 10 1 0 -1.856851 -0.962177 -0.331457 11 1 0 -2.113717 0.697423 0.200085 12 6 0 -1.536299 0.512625 -1.881090 13 6 0 -2.826129 0.528386 -2.537543 14 6 0 -3.961107 1.289649 -1.899951 15 1 0 -4.866952 1.264696 -2.510123 16 1 0 -4.200372 0.913776 -0.901756 17 1 0 -3.623742 2.331359 -1.794327 18 1 0 -2.778410 0.639092 -3.618028 19 1 0 -0.783283 -0.005342 -2.488338 20 1 0 0.344815 1.149868 0.015303 21 1 0 0.617635 -0.518570 -0.469108 22 1 0 -1.227142 1.710797 -1.859332 23 8 0 -0.892064 3.122343 -1.745148 24 6 0 -0.800773 3.528752 -3.051294 25 1 0 -1.377754 4.458410 -3.277222 26 1 0 0.240297 3.745537 -3.402353 27 1 0 -1.191827 2.775764 -3.785777 28 35 0 -3.711725 -1.639325 -2.691830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533412 0.000000 3 C 2.560641 1.532440 0.000000 4 H 3.514820 2.187340 1.096424 0.000000 5 H 2.829496 2.182596 1.097334 1.771224 0.000000 6 H 2.827809 2.182597 1.097244 1.771485 1.769696 7 H 2.161600 1.099609 2.162794 2.505873 3.082831 8 H 2.161247 1.099737 2.162732 2.507231 2.527865 9 C 1.534161 2.568195 3.937332 4.749505 4.256142 10 H 2.172187 2.813932 4.236642 4.922020 4.450558 11 H 2.155079 2.781337 4.215887 4.895556 4.774358 12 C 2.544435 3.925216 5.104932 6.039101 5.263897 13 C 3.885931 5.123631 6.427302 7.295384 6.628222 14 C 4.572452 5.573773 6.972626 7.729806 7.380982 15 H 5.624897 6.615511 8.035819 8.778015 8.420378 16 H 4.363209 5.098573 6.571608 7.211724 7.070639 17 H 4.632776 5.667346 6.963594 7.746491 7.444598 18 H 4.678306 6.024820 7.237379 8.162685 7.338966 19 H 2.733391 4.194440 5.176258 6.172635 5.105574 20 H 1.099113 2.168430 2.802184 3.807700 3.166833 21 H 1.101047 2.159916 2.777143 3.786461 2.597565 22 H 2.813593 4.210782 5.230974 6.199349 5.498324 23 O 3.640489 4.883796 5.680594 6.627957 6.059217 24 C 4.725512 6.090433 6.828297 7.827848 7.071778 25 H 5.676937 6.968640 7.739907 8.697574 8.064601 26 H 5.070278 6.439306 6.955090 7.987768 7.090631 27 H 4.873217 6.333953 7.185874 8.210144 7.327667 28 Br 4.962952 5.881758 7.249801 7.971870 7.298940 6 7 8 9 10 6 H 0.000000 7 H 2.529828 0.000000 8 H 3.082855 1.756723 0.000000 9 C 4.263927 2.800976 2.787343 0.000000 10 H 4.800388 3.144584 2.582643 1.101459 0.000000 11 H 4.449501 2.562892 3.088268 1.099316 1.761473 12 C 5.261167 4.214974 4.215777 1.530317 2.163136 13 C 6.624170 5.266320 5.269251 2.560210 2.833389 14 C 7.119207 5.414933 5.750931 3.150896 3.458148 15 H 8.207234 6.452390 6.718164 4.170103 4.332004 16 H 6.808444 4.817796 5.178429 2.905398 3.055574 17 H 6.941305 5.415119 6.040821 3.419987 4.013636 18 H 7.384488 6.246514 6.190558 3.505078 3.770264 19 H 5.361645 4.726054 4.432579 2.178632 2.592338 20 H 2.623710 2.516447 3.072249 2.154897 3.070556 21 H 3.134596 3.067192 2.517169 2.162300 2.517701 22 H 5.128533 4.347681 4.772588 2.200580 3.142567 23 O 5.299685 4.845513 5.658063 3.382609 4.428616 24 C 6.430973 6.156803 6.815805 4.401612 5.355488 25 H 7.294134 6.906557 7.707448 5.243017 6.187878 26 H 6.461251 6.615355 7.223789 5.035869 5.999250 27 H 6.936451 6.504294 6.913970 4.331363 5.132913 28 Br 7.761103 6.160051 5.569730 3.620793 3.077409 11 12 13 14 15 11 H 0.000000 12 C 2.167683 0.000000 13 C 2.833852 1.447357 0.000000 14 C 2.858974 2.546334 1.508052 0.000000 15 H 3.904783 3.471966 2.169761 1.092468 0.000000 16 H 2.369597 2.866584 2.170915 1.093125 1.776040 17 H 2.987910 2.769971 2.106958 1.100060 1.787653 18 H 3.875979 2.139110 1.087189 2.184900 2.445576 19 H 3.080836 1.097303 2.111991 3.481633 4.276661 20 H 2.506638 2.746083 4.118027 4.714733 5.792536 21 H 3.063779 2.774255 4.151392 5.126583 6.117719 22 H 2.460517 1.237606 2.101149 2.766511 3.724346 23 O 3.340151 2.691495 3.331233 3.577954 4.453737 24 C 4.506852 3.317739 3.656255 4.040654 4.685363 25 H 5.174778 4.188501 4.253234 4.314120 4.791946 26 H 5.273513 3.990270 4.527795 5.093172 5.747577 27 H 4.588734 2.977968 3.046267 3.665214 4.173388 28 Br 4.046874 3.165544 2.346711 3.044364 3.130640 16 17 18 19 20 16 H 0.000000 17 H 1.771646 0.000000 18 H 3.078240 2.627592 0.000000 19 H 3.877953 3.742997 2.381602 0.000000 20 H 4.642786 4.518863 4.818353 2.979149 0.000000 21 H 5.044997 5.278976 4.773783 2.510630 1.758628 22 H 3.223708 2.476492 2.578371 1.880902 2.509969 23 O 4.066199 2.844316 3.637653 3.216610 2.918855 24 C 4.797487 3.314041 3.547163 3.578693 4.046662 25 H 5.116096 3.430420 4.082300 4.571741 4.975381 26 H 5.830214 4.417742 4.336947 3.994024 4.292877 27 H 4.564638 3.174520 2.666600 3.095934 4.410557 28 Br 3.156179 4.071804 2.630609 3.359625 5.618156 21 22 23 24 25 21 H 0.000000 22 H 3.210297 0.000000 23 O 4.142912 1.455259 0.000000 24 C 5.006034 2.215292 1.370956 0.000000 25 H 6.052885 3.095556 2.090029 1.117236 0.000000 26 H 5.189308 2.945243 2.101652 1.119851 1.772551 27 H 5.012693 2.201498 2.091445 1.122220 1.767623 28 Br 4.993991 4.253178 5.614283 5.942379 6.555339 26 27 28 26 H 0.000000 27 H 1.771568 0.000000 28 Br 6.717146 5.199963 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 -2.360057 -0.632013 0.272976 2 6 0 -3.242269 -1.657883 -0.448581 3 6 0 -4.644517 -1.782933 0.156757 4 1 0 -5.250744 -2.521541 -0.380915 5 1 0 -4.594888 -2.094032 1.207898 6 1 0 -5.177240 -0.824342 0.121353 7 1 0 -3.325551 -1.381885 -1.509726 8 1 0 -2.746734 -2.639439 -0.428244 9 6 0 -0.946746 -0.514387 -0.312145 10 1 0 -0.439203 -1.490876 -0.266534 11 1 0 -1.026540 -0.256901 -1.377899 12 6 0 -0.102980 0.533787 0.416732 13 6 0 1.249418 0.773047 -0.040013 14 6 0 1.481329 1.111117 -1.491271 15 1 0 2.533788 1.313302 -1.703258 16 1 0 1.135080 0.318533 -2.159734 17 1 0 0.888749 2.012980 -1.704872 18 1 0 1.858661 1.355232 0.646910 19 1 0 -0.138482 0.379926 1.502614 20 1 0 -2.837834 0.357350 0.242330 21 1 0 -2.289243 -0.904669 1.337377 22 1 0 -0.664434 1.611388 0.181755 23 8 0 -1.359712 2.839980 -0.171695 24 6 0 -0.720900 3.789204 0.583562 25 1 0 -0.405236 4.690973 0.004438 26 1 0 -1.324481 4.193217 1.435928 27 1 0 0.226027 3.422487 1.061293 28 35 0 2.576467 -1.142320 0.238136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7735326 0.4027702 0.2847702 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 784.4526176933 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000262 -0.000629 0.004726 Ang= -0.55 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 7.55D-15 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1825 178. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 179. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2149 2011. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69827044 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000237 0.000007378 0.000002246 2 6 -0.000001657 0.000001592 0.000001602 3 6 -0.000000827 0.000010750 0.000004133 4 1 -0.000002099 0.000018690 0.000007256 5 1 -0.000000199 0.000012649 0.000009727 6 1 -0.000002122 0.000014488 0.000002248 7 1 0.000001191 0.000014306 0.000003267 8 1 -0.000003261 0.000011599 0.000009701 9 6 -0.000013062 0.000015521 -0.000012019 10 1 -0.000000200 0.000004647 0.000007709 11 1 -0.000012056 0.000006824 -0.000007935 12 6 0.000060153 -0.000092075 -0.000031522 13 6 0.000014170 -0.000000516 0.000038453 14 6 0.000043217 0.000038532 0.000048069 15 1 0.000016001 0.000011714 -0.000015514 16 1 -0.000032023 -0.000007533 -0.000000242 17 1 -0.000015285 -0.000059587 -0.000038852 18 1 0.000009193 -0.000006096 -0.000003960 19 1 -0.000000832 -0.000021285 0.000007295 20 1 -0.000011997 0.000010182 0.000006288 21 1 0.000005860 0.000010466 0.000001409 22 1 -0.000136348 0.000132849 -0.000032823 23 8 0.000004273 -0.000081843 0.000041856 24 6 0.000044233 0.000007233 -0.000093020 25 1 -0.000008607 -0.000010197 -0.000021617 26 1 0.000021049 -0.000016193 0.000014759 27 1 0.000004395 0.000010132 0.000042853 28 35 0.000017077 -0.000044226 0.000008634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136348 RMS 0.000033318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099894 RMS 0.000020629 Search for a saddle point. Step number 91 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 76 79 80 83 84 85 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04748 -0.00019 0.00102 0.00174 0.00228 Eigenvalues --- 0.00263 0.00275 0.00318 0.00432 0.00851 Eigenvalues --- 0.01492 0.01687 0.02171 0.02715 0.02819 Eigenvalues --- 0.03220 0.03602 0.03805 0.03966 0.03993 Eigenvalues --- 0.04003 0.04059 0.04175 0.04510 0.04712 Eigenvalues --- 0.04720 0.05028 0.05842 0.06154 0.06609 Eigenvalues --- 0.06890 0.07048 0.07218 0.07307 0.07483 Eigenvalues --- 0.07598 0.08208 0.08635 0.09918 0.10881 Eigenvalues --- 0.11471 0.11829 0.12486 0.12798 0.13448 Eigenvalues --- 0.13556 0.13734 0.14414 0.15266 0.16120 Eigenvalues --- 0.16603 0.18133 0.19936 0.22486 0.22838 Eigenvalues --- 0.26794 0.27340 0.27512 0.27773 0.28404 Eigenvalues --- 0.29395 0.30934 0.31213 0.32106 0.32235 Eigenvalues --- 0.32410 0.32853 0.33229 0.33301 0.33326 Eigenvalues --- 0.33464 0.33515 0.33688 0.33700 0.34475 Eigenvalues --- 0.35184 0.37895 0.40650 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70771 -0.46144 -0.40440 0.11949 0.11129 A35 D61 D63 R26 R23 1 0.08865 0.08183 0.07627 -0.06352 -0.06186 RFO step: Lambda0=9.930428176D-08 Lambda=-1.90475730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01554837 RMS(Int)= 0.02977890 Iteration 2 RMS(Cart)= 0.00607556 RMS(Int)= 0.00117264 Iteration 3 RMS(Cart)= 0.00040284 RMS(Int)= 0.00023134 Iteration 4 RMS(Cart)= 0.00000891 RMS(Int)= 0.00023133 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89773 -0.00001 0.00000 -0.00018 -0.00018 2.89754 R2 2.89914 0.00000 0.00000 0.00019 0.00019 2.89934 R3 2.07702 0.00000 0.00000 -0.00010 -0.00010 2.07692 R4 2.08068 0.00000 0.00000 0.00011 0.00011 2.08078 R5 2.89589 0.00000 0.00000 0.00013 0.00013 2.89602 R6 2.07796 -0.00000 0.00000 0.00002 0.00002 2.07797 R7 2.07820 -0.00000 0.00000 -0.00002 -0.00002 2.07819 R8 2.07194 -0.00000 0.00000 -0.00002 -0.00002 2.07192 R9 2.07366 0.00000 0.00000 0.00003 0.00003 2.07369 R10 2.07349 0.00000 0.00000 0.00002 0.00002 2.07352 R11 2.08146 -0.00000 0.00000 0.00001 0.00001 2.08147 R12 2.07741 0.00000 0.00000 -0.00002 -0.00002 2.07739 R13 2.89188 -0.00004 0.00000 -0.00003 -0.00003 2.89185 R14 2.73511 -0.00007 0.00000 -0.00095 -0.00083 2.73428 R15 2.07360 0.00000 0.00000 0.00008 0.00008 2.07368 R16 2.33874 0.00005 0.00000 0.00449 0.00461 2.34334 R17 2.84981 -0.00002 0.00000 -0.00055 -0.00078 2.84903 R18 2.05449 0.00000 0.00000 0.00024 0.00024 2.05473 R19 4.43464 0.00001 0.00000 -0.00216 -0.00217 4.43247 R20 2.06447 -0.00001 0.00000 0.00016 0.00016 2.06462 R21 2.06571 0.00001 0.00000 -0.00004 -0.00004 2.06567 R22 2.07881 -0.00004 0.00000 -0.00073 -0.00087 2.07794 R23 5.96431 0.00002 0.00000 -0.00852 -0.00848 5.95583 R24 5.99897 0.00002 0.00000 0.00043 0.00057 5.99955 R25 2.75004 -0.00005 0.00000 -0.00480 -0.00466 2.74538 R26 2.59073 0.00002 0.00000 0.00103 0.00081 2.59154 R27 2.11127 0.00000 0.00000 -0.00064 -0.00064 2.11063 R28 2.11621 0.00001 0.00000 0.00006 0.00006 2.11627 R29 2.12069 -0.00004 0.00000 -0.00128 -0.00153 2.11916 A1 1.98431 0.00006 0.00000 0.00168 0.00168 1.98599 A2 1.91665 -0.00001 0.00000 -0.00006 -0.00006 1.91659 A3 1.90311 -0.00002 0.00000 -0.00044 -0.00044 1.90266 A4 1.89737 -0.00002 0.00000 -0.00050 -0.00050 1.89687 A5 1.90545 -0.00002 0.00000 -0.00041 -0.00041 1.90504 A6 1.85232 0.00001 0.00000 -0.00041 -0.00041 1.85191 A7 1.97704 -0.00003 0.00000 -0.00090 -0.00090 1.97614 A8 1.90684 0.00001 0.00000 0.00033 0.00033 1.90717 A9 1.90623 0.00001 0.00000 0.00045 0.00045 1.90667 A10 1.90962 0.00001 0.00000 -0.00004 -0.00004 1.90958 A11 1.90941 0.00001 0.00000 0.00013 0.00013 1.90953 A12 1.85042 -0.00000 0.00000 0.00011 0.00011 1.85053 A13 1.94679 0.00000 0.00000 0.00031 0.00031 1.94710 A14 1.93921 -0.00000 0.00000 -0.00003 -0.00003 1.93919 A15 1.93931 0.00000 0.00000 -0.00017 -0.00017 1.93914 A16 1.87944 -0.00000 0.00000 0.00002 0.00002 1.87946 A17 1.87996 -0.00000 0.00000 0.00001 0.00001 1.87996 A18 1.87606 -0.00000 0.00000 -0.00015 -0.00015 1.87591 A19 1.91849 0.00003 0.00000 0.00021 0.00021 1.91869 A20 1.89741 0.00004 0.00000 0.00082 0.00082 1.89824 A21 1.95929 -0.00010 0.00000 -0.00158 -0.00158 1.95771 A22 1.85588 -0.00002 0.00000 -0.00027 -0.00027 1.85561 A23 1.91074 0.00003 0.00000 0.00016 0.00016 1.91090 A24 1.91914 0.00003 0.00000 0.00074 0.00074 1.91988 A25 2.06930 0.00004 0.00000 0.00204 0.00180 2.07111 A26 1.93634 -0.00002 0.00000 -0.00179 -0.00163 1.93471 A27 1.82949 -0.00004 0.00000 -0.00257 -0.00322 1.82627 A28 1.94518 -0.00001 0.00000 -0.00042 -0.00052 1.94466 A29 1.79266 -0.00000 0.00000 -0.00065 0.00017 1.79283 A30 1.87057 0.00002 0.00000 0.00371 0.00376 1.87432 A31 2.07652 0.00001 0.00000 0.00156 0.00166 2.07818 A32 1.99627 -0.00001 0.00000 -0.00259 -0.00242 1.99385 A33 1.93485 -0.00002 0.00000 0.00192 0.00169 1.93654 A34 1.98429 -0.00001 0.00000 -0.00051 -0.00069 1.98360 A35 1.78245 0.00001 0.00000 -0.00051 -0.00044 1.78200 A36 1.61610 0.00001 0.00000 0.00046 0.00048 1.61657 A37 1.95668 -0.00001 0.00000 -0.00108 -0.00092 1.95575 A38 1.95760 0.00001 0.00000 0.00213 0.00207 1.95967 A39 1.86273 -0.00001 0.00000 -0.00371 -0.00409 1.85864 A40 1.89724 0.00000 0.00000 -0.00015 -0.00019 1.89706 A41 1.90662 -0.00001 0.00000 0.00094 0.00075 1.90737 A42 1.88080 0.00001 0.00000 0.00195 0.00247 1.88327 A43 1.29361 0.00000 0.00000 0.00226 0.00224 1.29585 A44 1.88312 0.00004 0.00000 0.00860 0.00759 1.89072 A45 3.07761 -0.00004 0.00000 -0.00690 -0.00761 3.07001 A46 1.80094 -0.00001 0.00000 0.00362 0.00454 1.80548 A47 1.98771 0.00001 0.00000 -0.00202 -0.00206 1.98565 A48 2.00199 -0.00001 0.00000 -0.00003 -0.00015 2.00184 A49 1.98389 -0.00005 0.00000 -0.00067 -0.00035 1.98354 A50 1.82930 0.00001 0.00000 0.00099 0.00099 1.83029 A51 1.81936 0.00000 0.00000 0.00110 0.00080 1.82017 A52 1.82210 0.00003 0.00000 0.00105 0.00116 1.82326 A53 1.52108 0.00001 0.00000 -0.01356 -0.01353 1.50755 A54 0.75819 -0.00000 0.00000 0.00182 0.00175 0.75994 D1 3.12636 -0.00001 0.00000 0.00433 0.00433 3.13069 D2 -1.02328 -0.00001 0.00000 0.00390 0.00390 -1.01938 D3 0.99353 -0.00000 0.00000 0.00446 0.00446 0.99798 D4 -1.02684 -0.00000 0.00000 0.00481 0.00481 -1.02203 D5 1.10671 -0.00000 0.00000 0.00438 0.00438 1.11109 D6 3.12351 0.00000 0.00000 0.00494 0.00494 3.12845 D7 0.99594 -0.00001 0.00000 0.00404 0.00404 0.99998 D8 3.12949 -0.00001 0.00000 0.00361 0.00361 3.13310 D9 -1.13689 -0.00000 0.00000 0.00417 0.00417 -1.13273 D10 -1.02700 -0.00000 0.00000 0.00625 0.00625 -1.02075 D11 0.99784 0.00002 0.00000 0.00651 0.00651 1.00435 D12 3.12496 0.00001 0.00000 0.00698 0.00698 3.13194 D13 3.11556 -0.00001 0.00000 0.00555 0.00555 3.12111 D14 -1.14278 0.00001 0.00000 0.00581 0.00581 -1.13697 D15 0.98433 0.00000 0.00000 0.00628 0.00628 0.99062 D16 1.10213 -0.00000 0.00000 0.00652 0.00652 1.10865 D17 3.12697 0.00002 0.00000 0.00678 0.00678 3.13375 D18 -1.02910 0.00001 0.00000 0.00726 0.00726 -1.02184 D19 3.13999 0.00000 0.00000 0.00064 0.00064 3.14063 D20 -1.04595 0.00000 0.00000 0.00085 0.00085 -1.04509 D21 1.04202 -0.00000 0.00000 0.00054 0.00054 1.04255 D22 1.00799 0.00000 0.00000 0.00087 0.00087 1.00885 D23 3.10524 0.00000 0.00000 0.00108 0.00108 3.10632 D24 -1.08998 0.00000 0.00000 0.00076 0.00076 -1.08922 D25 -1.01214 -0.00000 0.00000 0.00069 0.00069 -1.01145 D26 1.08511 -0.00000 0.00000 0.00090 0.00090 1.08602 D27 -3.11011 -0.00000 0.00000 0.00059 0.00059 -3.10952 D28 -3.12331 0.00000 0.00000 0.01579 0.01557 -3.10774 D29 0.87598 -0.00000 0.00000 0.01631 0.01631 0.89229 D30 -1.13749 -0.00000 0.00000 0.01422 0.01445 -1.12304 D31 1.02425 0.00001 0.00000 0.01648 0.01627 1.04052 D32 -1.25964 0.00001 0.00000 0.01701 0.01700 -1.24264 D33 3.01007 0.00001 0.00000 0.01492 0.01514 3.02522 D34 -1.00863 0.00000 0.00000 0.01629 0.01608 -0.99255 D35 2.99067 -0.00001 0.00000 0.01682 0.01681 3.00748 D36 0.97719 -0.00000 0.00000 0.01473 0.01495 0.99214 D37 0.94247 0.00000 0.00000 0.00772 0.00779 0.95026 D38 -2.91395 -0.00001 0.00000 0.00535 0.00547 -2.90848 D39 -1.11532 -0.00001 0.00000 0.00568 0.00578 -1.10954 D40 -3.06080 0.00001 0.00000 0.00658 0.00656 -3.05424 D41 -0.63404 -0.00000 0.00000 0.00422 0.00424 -0.62980 D42 1.16459 -0.00001 0.00000 0.00455 0.00455 1.16914 D43 -1.06329 0.00003 0.00000 0.01035 0.01077 -1.05252 D44 1.36347 0.00002 0.00000 0.00798 0.00845 1.37192 D45 -3.12109 0.00002 0.00000 0.00831 0.00876 -3.11233 D46 -0.43134 -0.00004 0.00000 -0.38183 -0.38173 -0.81307 D47 1.74194 -0.00001 0.00000 -0.38101 -0.38108 1.36086 D48 -2.49008 -0.00001 0.00000 -0.38024 -0.38002 -2.87010 D49 3.09640 -0.00002 0.00000 -0.01030 -0.01005 3.08635 D50 -1.04648 -0.00002 0.00000 -0.00972 -0.00944 -1.05593 D51 1.00949 -0.00000 0.00000 -0.00846 -0.00784 1.00165 D52 0.66503 -0.00001 0.00000 -0.00714 -0.00707 0.65795 D53 2.80533 -0.00000 0.00000 -0.00656 -0.00647 2.79886 D54 -1.42189 0.00001 0.00000 -0.00531 -0.00487 -1.42675 D55 -1.05115 -0.00002 0.00000 -0.00727 -0.00721 -1.05835 D56 1.08916 -0.00002 0.00000 -0.00669 -0.00660 1.08256 D57 -3.13806 -0.00000 0.00000 -0.00543 -0.00500 3.14013 D58 1.80333 0.00002 0.00000 0.00486 0.00484 1.80818 D59 -0.42620 0.00001 0.00000 0.00221 0.00216 -0.42404 D60 -2.43171 0.00001 0.00000 0.00270 0.00282 -2.42889 D61 -0.73395 0.00001 0.00000 0.00279 0.00277 -0.73117 D62 1.43966 0.00000 0.00000 0.00276 0.00288 1.44255 D63 -2.77914 0.00000 0.00000 0.00489 0.00505 -2.77409 D64 0.33880 -0.00004 0.00000 0.00655 0.00680 0.34560 D65 -1.78020 -0.00001 0.00000 0.00951 0.00990 -1.77030 D66 2.44464 -0.00002 0.00000 0.00807 0.00831 2.45295 D67 0.61841 -0.00002 0.00000 -0.00397 -0.00394 0.61447 D68 -2.61225 -0.00001 0.00000 -0.00831 -0.00938 -2.62163 D69 -2.82884 -0.00007 0.00000 0.34389 0.34401 -2.48483 D70 2.28031 -0.00002 0.00000 0.03209 0.03239 2.31271 D71 -1.89514 0.00000 0.00000 0.03179 0.03197 -1.86317 D72 0.19985 0.00001 0.00000 0.03265 0.03313 0.23298 D73 0.74853 -0.00002 0.00000 -0.02385 -0.02377 0.72476 D74 -1.42561 -0.00001 0.00000 -0.02169 -0.02155 -1.44716 D75 2.94257 -0.00004 0.00000 -0.02355 -0.02334 2.91923 Item Value Threshold Converged? Maximum Force 0.000100 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.062123 0.000060 NO RMS Displacement 0.016811 0.000040 NO Predicted change in Energy=-5.479555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040749 0.129671 0.138208 2 6 0 0.073891 -0.302851 1.604780 3 6 0 1.506481 -0.234510 2.144775 4 1 0 1.556905 -0.548129 3.194168 5 1 0 2.177035 -0.885522 1.569699 6 1 0 1.904133 0.786222 2.081904 7 1 0 -0.579905 0.330163 2.222035 8 1 0 -0.308175 -1.328582 1.711101 9 6 0 -1.467629 0.051742 -0.420275 10 1 0 -1.848614 -0.978193 -0.334782 11 1 0 -2.124998 0.676796 0.200731 12 6 0 -1.541726 0.503890 -1.880377 13 6 0 -2.831775 0.526977 -2.535214 14 6 0 -3.960875 1.299924 -1.902232 15 1 0 -4.863288 1.286186 -2.517968 16 1 0 -4.211003 0.926826 -0.905682 17 1 0 -3.609011 2.336346 -1.796674 18 1 0 -2.781875 0.634183 -3.616083 19 1 0 -0.792484 -0.017688 -2.489276 20 1 0 0.326403 1.159240 0.023680 21 1 0 0.621966 -0.500924 -0.474645 22 1 0 -1.227701 1.703209 -1.853357 23 8 0 -0.924938 3.119690 -1.741461 24 6 0 -0.794686 3.521970 -3.046030 25 1 0 -1.355707 4.457227 -3.286874 26 1 0 0.257670 3.726728 -3.369698 27 1 0 -1.175113 2.772173 -3.788080 28 35 0 -3.736199 -1.632145 -2.683146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533314 0.000000 3 C 2.559856 1.532508 0.000000 4 H 3.514371 2.187612 1.096415 0.000000 5 H 2.828135 2.182648 1.097347 1.771241 0.000000 6 H 2.826938 2.182547 1.097257 1.771494 1.769621 7 H 2.161764 1.099617 2.162829 2.506471 3.082880 8 H 2.161484 1.099729 2.162879 2.507412 2.528352 9 C 1.534263 2.569605 3.937861 4.750984 4.256998 10 H 2.172431 2.813185 4.237680 4.923007 4.454378 11 H 2.155771 2.786786 4.218700 4.900767 4.777279 12 C 2.543159 3.925222 5.102808 6.038151 5.259531 13 C 3.885211 5.125530 6.426712 7.296724 6.628246 14 C 4.571682 5.580982 6.973144 7.735276 7.382711 15 H 5.625804 6.625543 8.039132 8.787040 8.425644 16 H 4.372206 5.116135 6.583587 7.228625 7.086547 17 H 4.620138 5.665599 6.950725 7.740503 7.429080 18 H 4.675789 6.024189 7.234094 8.161029 7.334346 19 H 2.736876 4.194427 5.177516 6.172724 5.103572 20 H 1.099059 2.168260 2.798958 3.805422 3.161655 21 H 1.101104 2.159544 2.777536 3.786361 2.597210 22 H 2.802001 4.204418 5.216854 6.188705 5.478236 23 O 3.640763 4.889660 5.680254 6.631205 6.052085 24 C 4.713330 6.083889 6.808154 7.812538 7.040032 25 H 5.673451 6.973548 7.727052 8.691422 8.038130 26 H 5.033217 6.404429 6.903647 7.940199 7.025272 27 H 4.866758 6.332355 7.171461 8.200007 7.302152 28 Br 4.971960 5.888134 7.262775 7.983412 7.321917 6 7 8 9 10 6 H 0.000000 7 H 2.529441 0.000000 8 H 3.082888 1.756793 0.000000 9 C 4.262527 2.801317 2.791485 0.000000 10 H 4.799649 3.139861 2.584833 1.101464 0.000000 11 H 4.447998 2.567711 3.098968 1.099307 1.761292 12 C 5.258643 4.217234 4.216434 1.530303 2.163242 13 C 6.619200 5.266979 5.276632 2.561193 2.841486 14 C 7.108836 5.420422 5.771259 3.157599 3.479707 15 H 8.197973 6.459796 6.743225 4.177878 4.356830 16 H 6.807373 4.829440 5.212148 2.920188 3.088026 17 H 6.916719 5.417590 6.052413 3.420440 4.027691 18 H 7.378946 6.246977 6.192781 3.504236 3.773284 19 H 5.367839 4.728915 4.426755 2.177476 2.584535 20 H 2.620049 2.518239 3.072350 2.154576 3.070474 21 H 3.136342 3.067129 2.515486 2.162129 2.520141 22 H 5.112292 4.348990 4.768925 2.199690 3.143488 23 O 5.297814 4.858992 5.664601 3.384132 4.429962 24 C 6.408092 6.163300 6.811375 4.403399 5.358460 25 H 7.275068 6.926948 7.717037 5.257206 6.204965 26 H 6.409164 6.595882 7.189635 5.018094 5.981925 27 H 6.919716 6.514535 6.914388 4.339173 5.142384 28 Br 7.769655 6.154157 5.581479 3.619733 3.083091 11 12 13 14 15 11 H 0.000000 12 C 2.168205 0.000000 13 C 2.829731 1.446918 0.000000 14 C 2.860277 2.546847 1.507641 0.000000 15 H 3.906521 3.471495 2.168810 1.092551 0.000000 16 H 2.374464 2.872968 2.171987 1.093105 1.775973 17 H 2.990991 2.763796 2.103177 1.099601 1.787823 18 H 3.873161 2.137200 1.087318 2.184157 2.441976 19 H 3.081240 1.097345 2.111275 3.481297 4.274618 20 H 2.504689 2.746784 4.113610 4.702094 5.780050 21 H 3.064143 2.768988 4.151006 5.126743 6.120207 22 H 2.465348 1.240044 2.102737 2.763199 3.719288 23 O 3.343648 2.691121 3.314850 3.543206 4.413082 24 C 4.517322 3.320485 3.657957 4.033673 4.672376 25 H 5.200659 4.200204 4.265048 4.321192 4.790600 26 H 5.265658 3.980274 4.525421 5.083203 5.736366 27 H 4.604726 2.986443 3.058612 3.672113 4.174204 28 Br 4.030375 3.165880 2.345564 3.042587 3.132773 16 17 18 19 20 16 H 0.000000 17 H 1.772853 0.000000 18 H 3.078039 2.625216 0.000000 19 H 3.884090 3.735505 2.377459 0.000000 20 H 4.637433 4.492966 4.815076 2.991992 0.000000 21 H 5.057851 5.262986 4.768987 2.508569 1.758360 22 H 3.225050 2.464693 2.581758 1.885549 2.496880 23 O 4.037995 2.796591 3.624937 3.227989 2.919750 24 C 4.794485 3.299548 3.551506 3.583177 4.032673 25 H 5.127039 3.434561 4.093654 4.580202 4.966486 26 H 5.820641 4.399861 4.343198 3.987307 4.255788 27 H 4.574949 3.174823 2.679975 3.101068 4.402910 28 Br 3.151690 4.068283 2.630085 3.362962 5.623475 21 22 23 24 25 21 H 0.000000 22 H 3.190661 0.000000 23 O 4.136010 1.452792 0.000000 24 C 4.980220 2.217625 1.371385 0.000000 25 H 6.033497 3.107406 2.088748 1.116896 0.000000 26 H 5.136835 2.932617 2.101955 1.119883 1.772985 27 H 4.992144 2.211018 2.090934 1.121409 1.767266 28 Br 5.015051 4.255079 5.600883 5.945509 6.565948 26 27 28 26 H 0.000000 27 H 1.771746 0.000000 28 Br 6.718620 5.213258 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 -2.363523 -0.631562 0.269779 2 6 0 -3.242780 -1.666696 -0.441879 3 6 0 -4.652014 -1.772417 0.150964 4 1 0 -5.256763 -2.518429 -0.378066 5 1 0 -4.615046 -2.062488 1.208633 6 1 0 -5.179023 -0.811887 0.090829 7 1 0 -3.313469 -1.410664 -1.508935 8 1 0 -2.752895 -2.650281 -0.397437 9 6 0 -0.944455 -0.525858 -0.303837 10 1 0 -0.441312 -1.503844 -0.243726 11 1 0 -1.012711 -0.278795 -1.372845 12 6 0 -0.104341 0.526023 0.423887 13 6 0 1.246692 0.772077 -0.031897 14 6 0 1.479082 1.121447 -1.479971 15 1 0 2.530026 1.337250 -1.686397 16 1 0 1.144533 0.330306 -2.156027 17 1 0 0.877058 2.018431 -1.685174 18 1 0 1.852254 1.352949 0.659583 19 1 0 -0.138980 0.370758 1.509640 20 1 0 -2.838350 0.358341 0.219187 21 1 0 -2.302786 -0.886936 1.339136 22 1 0 -0.673289 1.601625 0.184960 23 8 0 -1.344710 2.832748 -0.194688 24 6 0 -0.738407 3.781245 0.588540 25 1 0 -0.425589 4.695156 0.027853 26 1 0 -1.367752 4.163221 1.432435 27 1 0 0.203145 3.422967 1.081162 28 35 0 2.582489 -1.137578 0.233691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7766906 0.4019691 0.2846014 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 784.5810424396 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000068 0.000289 -0.000595 Ang= -0.08 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= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1784 357. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1790 161. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69823565 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010602 -0.000053111 -0.000026929 2 6 0.000004336 0.000035406 0.000025753 3 6 -0.000005556 0.000005229 0.000015006 4 1 -0.000013617 0.000013208 0.000012710 5 1 -0.000009428 0.000004827 0.000016477 6 1 -0.000007232 0.000005952 0.000008357 7 1 -0.000000828 0.000018243 0.000003715 8 1 -0.000017133 0.000019722 -0.000003018 9 6 -0.000004779 -0.000135201 0.000007770 10 1 -0.000010112 -0.000010619 0.000033615 11 1 0.000010054 0.000052394 0.000007860 12 6 0.000685269 -0.000192878 0.000503840 13 6 0.000034614 -0.000111917 -0.000260844 14 6 -0.000079051 0.000048247 -0.000185635 15 1 -0.000021738 -0.000024205 0.000055986 16 1 0.000112306 0.000032991 0.000059951 17 1 -0.000024463 0.000259917 0.000174041 18 1 -0.000094217 0.000036903 0.000022126 19 1 0.000044553 0.000046204 0.000004262 20 1 -0.000004899 0.000042373 0.000014716 21 1 -0.000004884 0.000016125 0.000015664 22 1 -0.001202479 0.000231539 -0.000732125 23 8 0.000716693 -0.000033423 0.000340641 24 6 -0.000060482 -0.000024099 0.000267609 25 1 0.000039042 0.000003571 -0.000056586 26 1 -0.000080460 0.000051616 -0.000092838 27 1 -0.000030128 -0.000189066 -0.000209110 28 35 0.000035221 -0.000149952 -0.000023015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202479 RMS 0.000216101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367645 RMS 0.000087042 Search for a saddle point. Step number 92 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 89 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04737 0.00002 0.00084 0.00153 0.00220 Eigenvalues --- 0.00263 0.00273 0.00323 0.00423 0.00848 Eigenvalues --- 0.01483 0.01726 0.02193 0.02669 0.02872 Eigenvalues --- 0.03217 0.03594 0.03797 0.03965 0.03975 Eigenvalues --- 0.03996 0.04050 0.04140 0.04434 0.04712 Eigenvalues --- 0.04720 0.04985 0.05837 0.05999 0.06529 Eigenvalues --- 0.06905 0.07019 0.07164 0.07308 0.07488 Eigenvalues --- 0.07592 0.08209 0.08596 0.09914 0.10872 Eigenvalues --- 0.11461 0.11825 0.12486 0.12831 0.13457 Eigenvalues --- 0.13564 0.13853 0.14419 0.15243 0.16120 Eigenvalues --- 0.16604 0.18209 0.19934 0.22489 0.22840 Eigenvalues --- 0.26786 0.27340 0.27509 0.27773 0.28402 Eigenvalues --- 0.29393 0.30932 0.31218 0.32105 0.32234 Eigenvalues --- 0.32409 0.32853 0.33229 0.33301 0.33326 Eigenvalues --- 0.33464 0.33515 0.33683 0.33700 0.34475 Eigenvalues --- 0.35184 0.37951 0.40599 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70863 0.46187 0.40491 -0.12020 -0.11147 A35 D61 D63 D52 R26 1 -0.08828 -0.08034 -0.07382 -0.06453 0.06425 RFO step: Lambda0=1.495921280D-07 Lambda=-5.18747584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957501 RMS(Int)= 0.00355055 Iteration 2 RMS(Cart)= 0.00513097 RMS(Int)= 0.00014743 Iteration 3 RMS(Cart)= 0.00031078 RMS(Int)= 0.00012205 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89754 0.00003 0.00000 0.00015 0.00015 2.89769 R2 2.89934 -0.00004 0.00000 -0.00015 -0.00015 2.89919 R3 2.07692 0.00003 0.00000 0.00013 0.00013 2.07705 R4 2.08078 -0.00002 0.00000 -0.00010 -0.00010 2.08068 R5 2.89602 -0.00002 0.00000 -0.00011 -0.00011 2.89591 R6 2.07797 0.00000 0.00000 -0.00001 -0.00001 2.07796 R7 2.07819 -0.00000 0.00000 0.00001 0.00001 2.07819 R8 2.07192 0.00001 0.00000 0.00001 0.00001 2.07194 R9 2.07369 -0.00001 0.00000 -0.00003 -0.00003 2.07366 R10 2.07352 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R11 2.08147 0.00002 0.00000 -0.00002 -0.00002 2.08145 R12 2.07739 0.00002 0.00000 0.00003 0.00003 2.07742 R13 2.89185 0.00010 0.00000 0.00006 0.00006 2.89191 R14 2.73428 0.00012 0.00000 0.00049 0.00054 2.73482 R15 2.07368 0.00001 0.00000 -0.00005 -0.00005 2.07363 R16 2.34334 -0.00001 0.00000 -0.00351 -0.00341 2.33993 R17 2.84903 0.00012 0.00000 0.00082 0.00071 2.84974 R18 2.05473 -0.00002 0.00000 -0.00022 -0.00022 2.05451 R19 4.43247 0.00002 0.00000 0.00229 0.00229 4.43477 R20 2.06462 -0.00001 0.00000 -0.00013 -0.00013 2.06450 R21 2.06567 -0.00002 0.00000 0.00001 0.00001 2.06568 R22 2.07794 0.00019 0.00000 0.00092 0.00081 2.07875 R23 5.95583 0.00013 0.00000 0.00868 0.00868 5.96452 R24 5.99955 -0.00004 0.00000 -0.00769 -0.00763 5.99191 R25 2.74538 0.00007 0.00000 0.00368 0.00379 2.74916 R26 2.59154 0.00002 0.00000 -0.00076 -0.00084 2.59070 R27 2.11063 0.00000 0.00000 0.00049 0.00049 2.11112 R28 2.11627 -0.00004 0.00000 -0.00006 -0.00006 2.11621 R29 2.11916 0.00022 0.00000 0.00142 0.00128 2.12043 A1 1.98599 -0.00023 0.00000 -0.00139 -0.00139 1.98460 A2 1.91659 0.00005 0.00000 -0.00008 -0.00008 1.91650 A3 1.90266 0.00008 0.00000 0.00045 0.00045 1.90312 A4 1.89687 0.00007 0.00000 0.00041 0.00041 1.89728 A5 1.90504 0.00008 0.00000 0.00045 0.00045 1.90549 A6 1.85191 -0.00003 0.00000 0.00028 0.00028 1.85219 A7 1.97614 0.00013 0.00000 0.00078 0.00078 1.97692 A8 1.90717 -0.00004 0.00000 -0.00032 -0.00032 1.90685 A9 1.90667 -0.00005 0.00000 -0.00037 -0.00037 1.90630 A10 1.90958 -0.00004 0.00000 -0.00001 -0.00001 1.90957 A11 1.90953 -0.00002 0.00000 -0.00006 -0.00006 1.90947 A12 1.85053 0.00002 0.00000 -0.00008 -0.00008 1.85045 A13 1.94710 -0.00002 0.00000 -0.00027 -0.00027 1.94683 A14 1.93919 0.00000 0.00000 0.00006 0.00006 1.93924 A15 1.93914 0.00000 0.00000 0.00012 0.00012 1.93926 A16 1.87946 0.00001 0.00000 -0.00001 -0.00001 1.87945 A17 1.87996 0.00001 0.00000 -0.00002 -0.00002 1.87994 A18 1.87591 0.00001 0.00000 0.00013 0.00013 1.87604 A19 1.91869 -0.00009 0.00000 -0.00007 -0.00007 1.91862 A20 1.89824 -0.00013 0.00000 -0.00082 -0.00082 1.89742 A21 1.95771 0.00033 0.00000 0.00128 0.00128 1.95899 A22 1.85561 0.00006 0.00000 0.00019 0.00019 1.85580 A23 1.91090 -0.00007 0.00000 0.00003 0.00003 1.91093 A24 1.91988 -0.00012 0.00000 -0.00068 -0.00068 1.91921 A25 2.07111 -0.00028 0.00000 -0.00148 -0.00163 2.06947 A26 1.93471 0.00012 0.00000 0.00117 0.00127 1.93598 A27 1.82627 0.00015 0.00000 0.00291 0.00258 1.82886 A28 1.94466 0.00010 0.00000 0.00069 0.00064 1.94530 A29 1.79283 -0.00001 0.00000 -0.00062 -0.00015 1.79268 A30 1.87432 -0.00008 0.00000 -0.00298 -0.00300 1.87132 A31 2.07818 -0.00016 0.00000 -0.00158 -0.00152 2.07666 A32 1.99385 0.00017 0.00000 0.00213 0.00221 1.99606 A33 1.93654 -0.00004 0.00000 -0.00155 -0.00168 1.93486 A34 1.98360 -0.00002 0.00000 0.00043 0.00035 1.98396 A35 1.78200 0.00009 0.00000 0.00088 0.00091 1.78291 A36 1.61657 -0.00001 0.00000 -0.00044 -0.00043 1.61614 A37 1.95575 0.00003 0.00000 0.00066 0.00073 1.95648 A38 1.95967 -0.00012 0.00000 -0.00157 -0.00160 1.95807 A39 1.85864 0.00009 0.00000 0.00327 0.00312 1.86176 A40 1.89706 0.00002 0.00000 0.00019 0.00018 1.89723 A41 1.90737 -0.00002 0.00000 -0.00034 -0.00044 1.90693 A42 1.88327 -0.00000 0.00000 -0.00228 -0.00206 1.88121 A43 1.29585 0.00008 0.00000 -0.00181 -0.00181 1.29403 A44 1.89072 -0.00033 0.00000 -0.00780 -0.00820 1.88252 A45 3.07001 0.00037 0.00000 0.00902 0.00866 3.07867 A46 1.80548 -0.00007 0.00000 -0.00456 -0.00408 1.80139 A47 1.98565 -0.00001 0.00000 0.00177 0.00180 1.98745 A48 2.00184 0.00006 0.00000 0.00020 0.00010 2.00195 A49 1.98354 0.00014 0.00000 -0.00009 0.00005 1.98358 A50 1.83029 -0.00008 0.00000 -0.00080 -0.00080 1.82949 A51 1.82017 -0.00004 0.00000 -0.00057 -0.00076 1.81941 A52 1.82326 -0.00010 0.00000 -0.00079 -0.00069 1.82257 A53 1.50755 0.00003 0.00000 0.00945 0.00928 1.51683 A54 0.75994 -0.00004 0.00000 -0.00163 -0.00166 0.75828 D1 3.13069 0.00002 0.00000 -0.00339 -0.00339 3.12730 D2 -1.01938 0.00002 0.00000 -0.00310 -0.00310 -1.02247 D3 0.99798 -0.00000 0.00000 -0.00358 -0.00358 0.99441 D4 -1.02203 -0.00002 0.00000 -0.00390 -0.00390 -1.02593 D5 1.11109 -0.00001 0.00000 -0.00361 -0.00361 1.10749 D6 3.12845 -0.00004 0.00000 -0.00409 -0.00409 3.12437 D7 0.99998 0.00001 0.00000 -0.00336 -0.00336 0.99662 D8 3.13310 0.00002 0.00000 -0.00307 -0.00307 3.13003 D9 -1.13273 -0.00001 0.00000 -0.00355 -0.00355 -1.13628 D10 -1.02075 0.00002 0.00000 -0.00488 -0.00488 -1.02563 D11 1.00435 -0.00003 0.00000 -0.00515 -0.00515 0.99920 D12 3.13194 -0.00006 0.00000 -0.00574 -0.00574 3.12621 D13 3.12111 0.00007 0.00000 -0.00411 -0.00411 3.11699 D14 -1.13697 0.00001 0.00000 -0.00439 -0.00439 -1.14136 D15 0.99062 -0.00001 0.00000 -0.00497 -0.00497 0.98564 D16 1.10865 0.00002 0.00000 -0.00491 -0.00491 1.10374 D17 3.13375 -0.00003 0.00000 -0.00518 -0.00518 3.12857 D18 -1.02184 -0.00005 0.00000 -0.00577 -0.00577 -1.02761 D19 3.14063 0.00000 0.00000 -0.00063 -0.00063 3.13999 D20 -1.04509 -0.00000 0.00000 -0.00079 -0.00079 -1.04588 D21 1.04255 0.00001 0.00000 -0.00051 -0.00051 1.04205 D22 1.00885 -0.00001 0.00000 -0.00076 -0.00076 1.00810 D23 3.10632 -0.00001 0.00000 -0.00091 -0.00091 3.10541 D24 -1.08922 -0.00000 0.00000 -0.00063 -0.00063 -1.08985 D25 -1.01145 0.00000 0.00000 -0.00062 -0.00062 -1.01207 D26 1.08602 0.00000 0.00000 -0.00077 -0.00077 1.08524 D27 -3.10952 0.00001 0.00000 -0.00049 -0.00049 -3.11002 D28 -3.10774 0.00006 0.00000 -0.00960 -0.00974 -3.11748 D29 0.89229 0.00005 0.00000 -0.01043 -0.01044 0.88185 D30 -1.12304 0.00001 0.00000 -0.00909 -0.00894 -1.13198 D31 1.04052 -0.00000 0.00000 -0.01040 -0.01053 1.02999 D32 -1.24264 -0.00001 0.00000 -0.01123 -0.01124 -1.25387 D33 3.02522 -0.00005 0.00000 -0.00988 -0.00974 3.01548 D34 -0.99255 0.00004 0.00000 -0.01026 -0.01039 -1.00295 D35 3.00748 0.00003 0.00000 -0.01109 -0.01110 2.99638 D36 0.99214 -0.00001 0.00000 -0.00974 -0.00960 0.98255 D37 0.95026 0.00000 0.00000 -0.00566 -0.00565 0.94461 D38 -2.90848 -0.00002 0.00000 -0.00409 -0.00403 -2.91251 D39 -1.10954 0.00003 0.00000 -0.00442 -0.00438 -1.11392 D40 -3.05424 0.00001 0.00000 -0.00462 -0.00467 -3.05891 D41 -0.62980 -0.00001 0.00000 -0.00305 -0.00305 -0.63285 D42 1.16914 0.00004 0.00000 -0.00337 -0.00340 1.16574 D43 -1.05252 -0.00004 0.00000 -0.00811 -0.00795 -1.06047 D44 1.37192 -0.00006 0.00000 -0.00654 -0.00633 1.36559 D45 -3.11233 -0.00001 0.00000 -0.00686 -0.00668 -3.11900 D46 -0.81307 0.00026 0.00000 0.22712 0.22715 -0.58593 D47 1.36086 0.00002 0.00000 0.22648 0.22641 1.58727 D48 -2.87010 0.00009 0.00000 0.22572 0.22581 -2.64429 D49 3.08635 0.00009 0.00000 0.00779 0.00792 3.09427 D50 -1.05593 0.00005 0.00000 0.00737 0.00751 -1.04842 D51 1.00165 0.00003 0.00000 0.00576 0.00607 1.00771 D52 0.65795 0.00003 0.00000 0.00557 0.00559 0.66354 D53 2.79886 -0.00001 0.00000 0.00514 0.00518 2.80404 D54 -1.42675 -0.00002 0.00000 0.00354 0.00373 -1.42302 D55 -1.05835 0.00001 0.00000 0.00552 0.00555 -1.05280 D56 1.08256 -0.00003 0.00000 0.00510 0.00514 1.08769 D57 3.14013 -0.00004 0.00000 0.00350 0.00369 -3.13936 D58 1.80818 -0.00018 0.00000 -0.00385 -0.00386 1.80431 D59 -0.42404 -0.00002 0.00000 -0.00163 -0.00166 -0.42570 D60 -2.42889 -0.00000 0.00000 -0.00210 -0.00205 -2.43094 D61 -0.73117 0.00006 0.00000 -0.00187 -0.00188 -0.73305 D62 1.44255 0.00003 0.00000 -0.00197 -0.00192 1.44062 D63 -2.77409 0.00002 0.00000 -0.00355 -0.00350 -2.77758 D64 0.34560 0.00005 0.00000 -0.00434 -0.00421 0.34138 D65 -1.77030 -0.00003 0.00000 -0.00687 -0.00668 -1.77698 D66 2.45295 -0.00004 0.00000 -0.00561 -0.00549 2.44747 D67 0.61447 0.00004 0.00000 0.00297 0.00299 0.61746 D68 -2.62163 -0.00006 0.00000 0.00298 0.00242 -2.61921 D69 -2.48483 0.00026 0.00000 -0.19771 -0.19772 -2.68255 D70 2.31271 0.00000 0.00000 -0.02511 -0.02488 2.28782 D71 -1.86317 -0.00006 0.00000 -0.02463 -0.02445 -1.88762 D72 0.23298 -0.00004 0.00000 -0.02561 -0.02526 0.20773 D73 0.72476 0.00000 0.00000 0.01932 0.01947 0.74423 D74 -1.44716 -0.00004 0.00000 0.01756 0.01773 -1.42943 D75 2.91923 0.00009 0.00000 0.01894 0.01913 2.93835 Item Value Threshold Converged? Maximum Force 0.000368 0.000015 NO RMS Force 0.000087 0.000010 NO Maximum Displacement 0.056282 0.000060 NO RMS Displacement 0.013053 0.000040 NO Predicted change in Energy=-3.099387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037104 0.127059 0.138494 2 6 0 0.070338 -0.298783 1.607647 3 6 0 1.502638 -0.246221 2.150006 4 1 0 1.546623 -0.554199 3.201365 5 1 0 2.165565 -0.909625 1.580302 6 1 0 1.914003 0.768718 2.081963 7 1 0 -0.576292 0.345956 2.220285 8 1 0 -0.325246 -1.318864 1.718816 9 6 0 -1.464140 0.059165 -0.420684 10 1 0 -1.852727 -0.967846 -0.334365 11 1 0 -2.116562 0.689686 0.200038 12 6 0 -1.536200 0.511243 -1.880942 13 6 0 -2.826140 0.530287 -2.536754 14 6 0 -3.958926 1.294572 -1.898964 15 1 0 -4.864307 1.273482 -2.509998 16 1 0 -4.200474 0.918628 -0.901360 17 1 0 -3.617243 2.334749 -1.792422 18 1 0 -2.778407 0.641373 -3.617211 19 1 0 -0.784264 -0.007129 -2.489210 20 1 0 0.339705 1.152695 0.019487 21 1 0 0.620605 -0.512842 -0.469996 22 1 0 -1.225224 1.709545 -1.856482 23 8 0 -0.900438 3.123305 -1.745913 24 6 0 -0.802542 3.525464 -3.052879 25 1 0 -1.377986 4.454626 -3.284318 26 1 0 0.240366 3.740581 -3.399482 27 1 0 -1.190754 2.770353 -3.786481 28 35 0 -3.716833 -1.635358 -2.691719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533394 0.000000 3 C 2.560532 1.532449 0.000000 4 H 3.514752 2.187371 1.096422 0.000000 5 H 2.829360 2.182625 1.097333 1.771232 0.000000 6 H 2.827652 2.182575 1.097247 1.771479 1.769685 7 H 2.161595 1.099611 2.162767 2.505906 3.082830 8 H 2.161282 1.099732 2.162788 2.507301 2.528004 9 C 1.534185 2.568439 3.937446 4.749753 4.256438 10 H 2.172303 2.813758 4.236899 4.922202 4.451518 11 H 2.155107 2.782259 4.216267 4.896339 4.774887 12 C 2.544211 3.925221 5.104589 6.038941 5.263283 13 C 3.885649 5.123768 6.427053 7.295422 6.628772 14 C 4.571106 5.574053 6.971147 7.729319 7.380594 15 H 5.624116 6.616475 8.035118 8.778389 8.421141 16 H 4.363660 5.100690 6.572153 7.213230 7.073020 17 H 4.628145 5.665176 6.958256 7.742703 7.439228 18 H 4.678096 6.024814 7.237124 8.162613 7.339115 19 H 2.735157 4.195193 5.177781 6.173732 5.106557 20 H 1.099125 2.168317 2.801516 3.807162 3.165924 21 H 1.101051 2.159911 2.777315 3.786569 2.597703 22 H 2.809950 4.208568 5.226681 6.195925 5.492630 23 O 3.643326 4.888707 5.683895 6.632323 6.060414 24 C 4.724395 6.091575 6.827113 7.828013 7.067252 25 H 5.678155 6.973082 7.741307 8.700905 8.062040 26 H 5.064760 6.435582 6.948722 7.982645 7.080188 27 H 4.870660 6.332974 7.183032 8.208280 7.321849 28 Br 4.965544 5.883336 7.253612 7.975043 7.306125 6 7 8 9 10 6 H 0.000000 7 H 2.529709 0.000000 8 H 3.082874 1.756736 0.000000 9 C 4.263632 2.800935 2.788101 0.000000 10 H 4.800266 3.143500 2.583015 1.101454 0.000000 11 H 4.448971 2.563587 3.090271 1.099321 1.761422 12 C 5.260686 4.215306 4.215918 1.530334 2.163283 13 C 6.622564 5.265473 5.271025 2.560225 2.835922 14 C 7.114464 5.413898 5.755173 3.152063 3.464474 15 H 8.202827 6.451585 6.723556 4.171442 4.338956 16 H 6.805109 4.817397 5.185469 2.908135 3.064667 17 H 6.932388 5.413363 6.042759 3.419912 4.018280 18 H 7.383462 6.246033 6.191423 3.504861 3.771412 19 H 5.364533 4.727289 4.431572 2.178400 2.589971 20 H 2.622911 2.516622 3.072212 2.154859 3.070613 21 H 3.134927 3.067198 2.516983 2.162357 2.518491 22 H 5.123597 4.347471 4.771161 2.200534 3.143090 23 O 5.302621 4.852779 5.662867 3.385698 4.431347 24 C 6.430075 6.161713 6.816480 4.402430 5.355655 25 H 7.295210 6.915528 7.711862 5.246704 6.191188 26 H 6.455948 6.616055 7.219064 5.033031 5.995437 27 H 6.934313 6.506650 6.912242 4.330574 5.131222 28 Br 7.763629 6.157628 5.572777 3.619894 3.078568 11 12 13 14 15 11 H 0.000000 12 C 2.167751 0.000000 13 C 2.831773 1.447203 0.000000 14 C 2.857622 2.546278 1.508016 0.000000 15 H 3.903231 3.471745 2.169603 1.092484 0.000000 16 H 2.368159 2.867734 2.171202 1.093112 1.776039 17 H 2.988005 2.768348 2.106171 1.100029 1.787839 18 H 3.874502 2.138841 1.087201 2.184643 2.444680 19 H 3.081011 1.097318 2.111951 3.481565 4.276348 20 H 2.506037 2.746291 4.116350 4.709438 5.787454 21 H 3.063838 2.773324 4.152067 5.126480 6.118564 22 H 2.462492 1.238237 2.101512 2.765345 3.722923 23 O 3.344874 2.691709 3.325282 3.566796 4.440487 24 C 4.511070 3.316205 3.651358 4.033752 4.675903 25 H 5.182761 4.188648 4.249287 4.308874 4.782644 26 H 5.274430 3.986323 4.522582 5.086115 5.738941 27 H 4.591146 2.975565 3.042071 3.661068 4.167136 28 Br 4.040910 3.165504 2.346778 3.044923 3.132262 16 17 18 19 20 16 H 0.000000 17 H 1.771877 0.000000 18 H 3.078147 2.626979 0.000000 19 H 3.879277 3.741080 2.381081 0.000000 20 H 4.638531 4.509734 4.817639 2.983632 0.000000 21 H 5.047572 5.274177 4.773936 2.511300 1.758554 22 H 3.223339 2.473204 2.579445 1.881956 2.505662 23 O 4.057598 2.829314 3.631598 3.219566 2.921968 24 C 4.792762 3.305918 3.541255 3.577327 4.046504 25 H 5.113532 3.425479 4.075892 4.570773 4.976780 26 H 5.824525 4.409099 4.331915 3.990463 4.289099 27 H 4.561931 3.170784 2.661174 3.092337 4.409593 28 Br 3.156286 4.071903 2.630719 3.360372 5.619553 21 22 23 24 25 21 H 0.000000 22 H 3.204439 0.000000 23 O 4.142837 1.454795 0.000000 24 C 5.000455 2.215308 1.370939 0.000000 25 H 6.049009 3.097988 2.089775 1.117158 0.000000 26 H 5.178617 2.941753 2.101607 1.119851 1.772622 27 H 5.005943 2.202589 2.091118 1.122084 1.767484 28 Br 5.000947 4.253717 5.609947 5.937812 6.550518 26 27 28 26 H 0.000000 27 H 1.771783 0.000000 28 Br 6.712755 5.195177 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 -2.362651 -0.628994 0.272609 2 6 0 -3.245045 -1.656639 -0.446156 3 6 0 -4.649725 -1.774329 0.155028 4 1 0 -5.256152 -2.514379 -0.380429 5 1 0 -4.604619 -2.079388 1.208140 6 1 0 -5.179648 -0.814487 0.112169 7 1 0 -3.323948 -1.386476 -1.509138 8 1 0 -2.752259 -2.639395 -0.418502 9 6 0 -0.947261 -0.517268 -0.308691 10 1 0 -0.442264 -1.494812 -0.257837 11 1 0 -1.023169 -0.263719 -1.375677 12 6 0 -0.103395 0.531773 0.418857 13 6 0 1.248440 0.771466 -0.038842 14 6 0 1.479168 1.111523 -1.489785 15 1 0 2.531229 1.315885 -1.701742 16 1 0 1.134143 0.319374 -2.159376 17 1 0 0.884770 2.012693 -1.701086 18 1 0 1.858058 1.353220 0.648132 19 1 0 -0.138220 0.378291 1.504830 20 1 0 -2.838231 0.361212 0.235297 21 1 0 -2.295764 -0.896084 1.338678 22 1 0 -0.666105 1.609190 0.182716 23 8 0 -1.350052 2.841800 -0.176892 24 6 0 -0.713416 3.787152 0.585001 25 1 0 -0.393586 4.690363 0.010580 26 1 0 -1.320550 4.188951 1.435890 27 1 0 0.230595 3.416959 1.065493 28 35 0 2.575984 -1.143997 0.236825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7741130 0.4027199 0.2847862 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 784.5206815414 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000086 -0.000329 0.001232 Ang= 0.15 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= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 882. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1453 470. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 882. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1424 341. Error on total polarization charges = 0.01228 SCF Done: E(RB3LYP) = -2962.69826831 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000213 0.000006942 0.000004567 2 6 -0.000002035 0.000005036 0.000004761 3 6 -0.000002604 0.000010678 0.000006679 4 1 -0.000003096 0.000016451 0.000007940 5 1 -0.000001980 0.000010118 0.000009731 6 1 -0.000002400 0.000012028 0.000002720 7 1 -0.000001418 0.000012959 0.000002977 8 1 -0.000002938 0.000010703 0.000010069 9 6 0.000003724 0.000010628 0.000002303 10 1 -0.000000494 0.000002686 0.000006033 11 1 -0.000004813 0.000006570 -0.000005568 12 6 0.000294771 -0.000104294 0.000174644 13 6 -0.000026582 0.000018925 -0.000025840 14 6 0.000026516 0.000022895 -0.000006763 15 1 0.000003941 0.000006908 -0.000000878 16 1 -0.000011263 -0.000008019 0.000012366 17 1 -0.000027559 -0.000036476 -0.000013874 18 1 0.000004927 -0.000016557 -0.000003519 19 1 -0.000002837 -0.000015564 0.000004175 20 1 -0.000004056 0.000005895 0.000005203 21 1 0.000001736 0.000005206 0.000004289 22 1 -0.000502256 0.000152892 -0.000290922 23 8 0.000210627 -0.000082979 0.000192981 24 6 0.000027195 0.000004484 -0.000066499 25 1 -0.000005206 -0.000000672 -0.000003779 26 1 0.000003298 -0.000014867 -0.000019401 27 1 0.000019372 -0.000013855 -0.000023012 28 35 0.000005643 -0.000028723 0.000008618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502256 RMS 0.000084018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063670 RMS 0.000008813 Search for a saddle point. Step number 93 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 80 82 83 85 89 90 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04742 -0.00005 0.00077 0.00147 0.00217 Eigenvalues --- 0.00260 0.00272 0.00313 0.00421 0.00849 Eigenvalues --- 0.01486 0.01691 0.02178 0.02693 0.02839 Eigenvalues --- 0.03218 0.03597 0.03799 0.03966 0.03988 Eigenvalues --- 0.03998 0.04055 0.04161 0.04481 0.04712 Eigenvalues --- 0.04720 0.05006 0.05842 0.06090 0.06570 Eigenvalues --- 0.06894 0.07039 0.07192 0.07307 0.07485 Eigenvalues --- 0.07594 0.08207 0.08618 0.09916 0.10872 Eigenvalues --- 0.11465 0.11829 0.12486 0.12808 0.13452 Eigenvalues --- 0.13561 0.13786 0.14409 0.15265 0.16120 Eigenvalues --- 0.16602 0.18153 0.19932 0.22486 0.22838 Eigenvalues --- 0.26793 0.27340 0.27510 0.27773 0.28402 Eigenvalues --- 0.29394 0.30933 0.31213 0.32105 0.32234 Eigenvalues --- 0.32409 0.32853 0.33229 0.33301 0.33326 Eigenvalues --- 0.33464 0.33515 0.33689 0.33700 0.34475 Eigenvalues --- 0.35183 0.37924 0.40643 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70856 0.46189 0.40510 -0.11987 -0.11152 A35 D61 D63 D52 R26 1 -0.08818 -0.08035 -0.07419 -0.06461 0.06380 RFO step: Lambda0=5.610592237D-09 Lambda=-6.47298807D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03040511 RMS(Int)= 0.04746525 Iteration 2 RMS(Cart)= 0.01322548 RMS(Int)= 0.01591497 Iteration 3 RMS(Cart)= 0.00895023 RMS(Int)= 0.00062334 Iteration 4 RMS(Cart)= 0.00021567 RMS(Int)= 0.00054137 Iteration 5 RMS(Cart)= 0.00000377 RMS(Int)= 0.00054137 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00000 0.00000 -0.00009 -0.00009 2.89760 R2 2.89919 0.00000 0.00000 -0.00016 -0.00016 2.89903 R3 2.07705 0.00000 0.00000 -0.00040 -0.00040 2.07665 R4 2.08068 0.00000 0.00000 0.00015 0.00015 2.08083 R5 2.89591 0.00000 0.00000 0.00004 0.00004 2.89595 R6 2.07796 -0.00000 0.00000 0.00005 0.00005 2.07801 R7 2.07819 -0.00000 0.00000 0.00007 0.00007 2.07827 R8 2.07194 -0.00000 0.00000 0.00003 0.00003 2.07197 R9 2.07366 0.00000 0.00000 0.00001 0.00001 2.07367 R10 2.07350 0.00000 0.00000 0.00001 0.00001 2.07350 R11 2.08145 -0.00000 0.00000 0.00019 0.00019 2.08163 R12 2.07742 0.00000 0.00000 0.00005 0.00005 2.07746 R13 2.89191 -0.00001 0.00000 -0.00076 -0.00076 2.89115 R14 2.73482 0.00002 0.00000 -0.00015 -0.00008 2.73474 R15 2.07363 0.00000 0.00000 -0.00005 -0.00005 2.07358 R16 2.33993 0.00001 0.00000 0.00201 0.00145 2.34138 R17 2.84974 -0.00001 0.00000 0.00054 0.00051 2.85025 R18 2.05451 0.00000 0.00000 0.00050 0.00050 2.05501 R19 4.43477 0.00001 0.00000 -0.01105 -0.01116 4.42360 R20 2.06450 -0.00000 0.00000 0.00007 0.00007 2.06457 R21 2.06568 0.00002 0.00000 0.00002 -0.00005 2.06563 R22 2.07875 -0.00003 0.00000 -0.00052 0.00001 2.07877 R23 5.96452 0.00001 0.00000 -0.01076 -0.01051 5.95401 R24 5.99191 0.00002 0.00000 0.28160 0.28175 6.27367 R25 2.74916 -0.00000 0.00000 -0.00507 -0.00562 2.74354 R26 2.59070 0.00006 0.00000 0.00249 0.00219 2.59289 R27 2.11112 0.00001 0.00000 0.00009 0.00009 2.11121 R28 2.11621 0.00000 0.00000 -0.00030 -0.00030 2.11592 R29 2.12043 0.00001 0.00000 -0.00081 -0.00052 2.11991 A1 1.98460 0.00001 0.00000 0.00037 0.00037 1.98497 A2 1.91650 -0.00000 0.00000 0.00230 0.00230 1.91880 A3 1.90312 -0.00000 0.00000 -0.00003 -0.00003 1.90308 A4 1.89728 -0.00000 0.00000 -0.00352 -0.00352 1.89376 A5 1.90549 -0.00000 0.00000 0.00007 0.00007 1.90556 A6 1.85219 0.00000 0.00000 0.00085 0.00084 1.85303 A7 1.97692 -0.00001 0.00000 0.00003 0.00003 1.97695 A8 1.90685 0.00000 0.00000 0.00019 0.00019 1.90704 A9 1.90630 0.00000 0.00000 0.00019 0.00019 1.90649 A10 1.90957 0.00000 0.00000 -0.00004 -0.00004 1.90953 A11 1.90947 0.00000 0.00000 -0.00023 -0.00023 1.90925 A12 1.85045 -0.00000 0.00000 -0.00015 -0.00015 1.85030 A13 1.94683 0.00000 0.00000 0.00017 0.00017 1.94700 A14 1.93924 -0.00000 0.00000 -0.00014 -0.00014 1.93910 A15 1.93926 0.00000 0.00000 0.00002 0.00002 1.93928 A16 1.87945 -0.00000 0.00000 -0.00002 -0.00002 1.87944 A17 1.87994 -0.00000 0.00000 0.00003 0.00003 1.87998 A18 1.87604 -0.00000 0.00000 -0.00006 -0.00006 1.87598 A19 1.91862 0.00000 0.00000 0.00122 0.00122 1.91984 A20 1.89742 0.00000 0.00000 -0.00051 -0.00051 1.89691 A21 1.95899 -0.00001 0.00000 -0.00110 -0.00111 1.95788 A22 1.85580 -0.00000 0.00000 -0.00012 -0.00012 1.85568 A23 1.91093 -0.00000 0.00000 0.00092 0.00092 1.91185 A24 1.91921 0.00000 0.00000 -0.00036 -0.00036 1.91885 A25 2.06947 0.00002 0.00000 0.00074 0.00139 2.07087 A26 1.93598 -0.00000 0.00000 0.00045 0.00011 1.93609 A27 1.82886 -0.00001 0.00000 -0.00209 -0.00186 1.82700 A28 1.94530 -0.00001 0.00000 0.00004 0.00011 1.94541 A29 1.79268 0.00000 0.00000 -0.00055 -0.00186 1.79082 A30 1.87132 0.00001 0.00000 0.00125 0.00192 1.87324 A31 2.07666 0.00000 0.00000 -0.00068 -0.00093 2.07573 A32 1.99606 -0.00000 0.00000 -0.00234 -0.00228 1.99377 A33 1.93486 -0.00001 0.00000 0.00166 0.00203 1.93689 A34 1.98396 0.00000 0.00000 -0.00112 -0.00123 1.98273 A35 1.78291 0.00000 0.00000 0.00170 0.00174 1.78464 A36 1.61614 0.00000 0.00000 0.00258 0.00259 1.61873 A37 1.95648 0.00000 0.00000 -0.00010 -0.00004 1.95644 A38 1.95807 -0.00000 0.00000 0.00093 0.00103 1.95910 A39 1.86176 0.00000 0.00000 -0.00033 -0.00118 1.86058 A40 1.89723 -0.00000 0.00000 -0.00040 -0.00046 1.89677 A41 1.90693 -0.00001 0.00000 -0.00157 -0.00131 1.90562 A42 1.88121 0.00000 0.00000 0.00147 0.00198 1.88319 A43 1.29403 0.00000 0.00000 0.00216 0.00202 1.29605 A44 1.88252 0.00002 0.00000 0.00881 0.00685 1.88936 A45 3.07867 -0.00004 0.00000 -0.01600 -0.01685 3.06182 A46 1.80139 -0.00001 0.00000 0.00599 0.00661 1.80800 A47 1.98745 -0.00001 0.00000 -0.00058 -0.00158 1.98586 A48 2.00195 0.00001 0.00000 -0.00096 -0.00042 2.00152 A49 1.98358 -0.00000 0.00000 0.00271 0.00366 1.98724 A50 1.82949 0.00000 0.00000 -0.00091 -0.00089 1.82860 A51 1.81941 0.00001 0.00000 0.00055 0.00107 1.82047 A52 1.82257 -0.00001 0.00000 -0.00095 -0.00202 1.82055 A53 1.51683 -0.00000 0.00000 -0.03636 -0.03308 1.48374 A54 0.75828 -0.00000 0.00000 0.00208 0.00206 0.76034 D1 3.12730 -0.00000 0.00000 -0.00600 -0.00600 3.12130 D2 -1.02247 -0.00000 0.00000 -0.00590 -0.00590 -1.02837 D3 0.99441 -0.00000 0.00000 -0.00587 -0.00587 0.98854 D4 -1.02593 -0.00000 0.00000 -0.00860 -0.00860 -1.03452 D5 1.10749 -0.00000 0.00000 -0.00849 -0.00849 1.09899 D6 3.12437 0.00000 0.00000 -0.00846 -0.00846 3.11590 D7 0.99662 -0.00000 0.00000 -0.00631 -0.00631 0.99030 D8 3.13003 -0.00000 0.00000 -0.00621 -0.00621 3.12382 D9 -1.13628 -0.00000 0.00000 -0.00618 -0.00618 -1.14246 D10 -1.02563 0.00000 0.00000 0.00439 0.00439 -1.02124 D11 0.99920 0.00001 0.00000 0.00462 0.00462 1.00382 D12 3.12621 0.00001 0.00000 0.00310 0.00310 3.12930 D13 3.11699 -0.00000 0.00000 0.00377 0.00377 3.12076 D14 -1.14136 0.00000 0.00000 0.00400 0.00400 -1.13736 D15 0.98564 0.00000 0.00000 0.00248 0.00248 0.98812 D16 1.10374 0.00000 0.00000 0.00464 0.00464 1.10838 D17 3.12857 0.00001 0.00000 0.00488 0.00488 3.13345 D18 -1.02761 0.00001 0.00000 0.00336 0.00336 -1.02426 D19 3.13999 0.00000 0.00000 -0.00270 -0.00270 3.13730 D20 -1.04588 0.00000 0.00000 -0.00271 -0.00271 -1.04858 D21 1.04205 -0.00000 0.00000 -0.00287 -0.00287 1.03918 D22 1.00810 0.00000 0.00000 -0.00293 -0.00293 1.00517 D23 3.10541 0.00000 0.00000 -0.00294 -0.00294 3.10247 D24 -1.08985 -0.00000 0.00000 -0.00310 -0.00310 -1.09295 D25 -1.01207 -0.00000 0.00000 -0.00260 -0.00260 -1.01467 D26 1.08524 -0.00000 0.00000 -0.00261 -0.00261 1.08264 D27 -3.11002 -0.00000 0.00000 -0.00277 -0.00277 -3.11279 D28 -3.11748 -0.00000 0.00000 0.01181 0.01232 -3.10516 D29 0.88185 0.00000 0.00000 0.01056 0.01067 0.89252 D30 -1.13198 0.00000 0.00000 0.01003 0.00939 -1.12259 D31 1.02999 0.00000 0.00000 0.01035 0.01087 1.04085 D32 -1.25387 0.00000 0.00000 0.00910 0.00922 -1.24465 D33 3.01548 0.00000 0.00000 0.00857 0.00794 3.02342 D34 -1.00295 0.00000 0.00000 0.01017 0.01068 -0.99226 D35 2.99638 0.00000 0.00000 0.00892 0.00903 3.00542 D36 0.98255 0.00000 0.00000 0.00839 0.00775 0.99030 D37 0.94461 -0.00000 0.00000 -0.00457 -0.00421 0.94039 D38 -2.91251 -0.00000 0.00000 -0.01063 -0.01068 -2.92319 D39 -1.11392 -0.00000 0.00000 -0.00776 -0.00757 -1.12149 D40 -3.05891 -0.00000 0.00000 -0.00313 -0.00256 -3.06147 D41 -0.63285 0.00000 0.00000 -0.00919 -0.00902 -0.64187 D42 1.16574 -0.00000 0.00000 -0.00632 -0.00591 1.15983 D43 -1.06047 0.00000 0.00000 -0.00196 -0.00128 -1.06175 D44 1.36559 0.00001 0.00000 -0.00802 -0.00774 1.35785 D45 -3.11900 0.00000 0.00000 -0.00515 -0.00464 -3.12364 D46 -0.58593 0.00000 0.00000 0.44375 0.44399 -0.14194 D47 1.58727 0.00002 0.00000 0.44337 0.44384 2.03111 D48 -2.64429 0.00001 0.00000 0.44368 0.44389 -2.20040 D49 3.09427 -0.00000 0.00000 -0.01071 -0.01100 3.08327 D50 -1.04842 -0.00000 0.00000 -0.01062 -0.01088 -1.05929 D51 1.00771 0.00000 0.00000 -0.00852 -0.00863 0.99909 D52 0.66354 -0.00000 0.00000 -0.00422 -0.00417 0.65937 D53 2.80404 -0.00000 0.00000 -0.00412 -0.00404 2.80000 D54 -1.42302 0.00000 0.00000 -0.00203 -0.00180 -1.42481 D55 -1.05280 -0.00001 0.00000 -0.00762 -0.00757 -1.06037 D56 1.08769 -0.00001 0.00000 -0.00753 -0.00744 1.08025 D57 -3.13936 -0.00001 0.00000 -0.00543 -0.00519 3.13863 D58 1.80431 -0.00000 0.00000 0.00336 0.00332 1.80763 D59 -0.42570 -0.00000 0.00000 0.00214 0.00216 -0.42354 D60 -2.43094 -0.00000 0.00000 0.00237 0.00250 -2.42844 D61 -0.73305 0.00000 0.00000 0.00506 0.00506 -0.72800 D62 1.44062 0.00001 0.00000 0.00528 0.00538 1.44600 D63 -2.77758 0.00000 0.00000 0.00401 0.00467 -2.77292 D64 0.34138 -0.00000 0.00000 -0.03079 -0.03101 0.31037 D65 -1.77698 -0.00001 0.00000 -0.02959 -0.02953 -1.80651 D66 2.44747 -0.00000 0.00000 -0.02908 -0.02938 2.41809 D67 0.61746 -0.00001 0.00000 -0.00391 -0.00391 0.61355 D68 -2.61921 0.00001 0.00000 0.00718 0.00789 -2.61132 D69 -2.68255 -0.00002 0.00000 -0.51596 -0.51468 3.08596 D70 2.28782 0.00000 0.00000 -0.01217 -0.01337 2.27446 D71 -1.88762 0.00001 0.00000 -0.01462 -0.01616 -1.90378 D72 0.20773 0.00000 0.00000 -0.01451 -0.01634 0.19138 D73 0.74423 0.00000 0.00000 -0.03306 -0.03491 0.70931 D74 -1.42943 0.00001 0.00000 -0.03438 -0.03592 -1.46535 D75 2.93835 0.00000 0.00000 -0.03325 -0.03461 2.90375 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.244584 0.000060 NO RMS Displacement 0.047577 0.000040 NO Predicted change in Energy=-5.235411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052000 0.144117 0.122986 2 6 0 0.073421 -0.282123 1.590547 3 6 0 1.509436 -0.211409 2.120951 4 1 0 1.566070 -0.517490 3.172277 5 1 0 2.175556 -0.867439 1.546438 6 1 0 1.907877 0.808350 2.048184 7 1 0 -0.576480 0.353112 2.209664 8 1 0 -0.307601 -1.307544 1.703817 9 6 0 -1.480997 0.050397 -0.427155 10 1 0 -1.852497 -0.982671 -0.336724 11 1 0 -2.139877 0.671372 0.196408 12 6 0 -1.568463 0.499724 -1.887000 13 6 0 -2.863343 0.511229 -2.533090 14 6 0 -3.996042 1.266429 -1.883791 15 1 0 -4.903043 1.250274 -2.492634 16 1 0 -4.234896 0.879967 -0.889591 17 1 0 -3.655829 2.306279 -1.769562 18 1 0 -2.822283 0.631769 -3.613074 19 1 0 -0.817988 -0.014058 -2.500896 20 1 0 0.301478 1.177495 0.001358 21 1 0 0.613848 -0.482033 -0.491075 22 1 0 -1.266901 1.701255 -1.864294 23 8 0 -0.916340 3.102923 -1.722108 24 6 0 -0.721520 3.519300 -3.014908 25 1 0 -1.269292 4.458109 -3.273238 26 1 0 0.345326 3.728281 -3.283016 27 1 0 -1.061326 2.778943 -3.786182 28 35 0 -3.738260 -1.653940 -2.695067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533345 0.000000 3 C 2.560536 1.532471 0.000000 4 H 3.514832 2.187526 1.096439 0.000000 5 H 2.830453 2.182547 1.097341 1.771239 0.000000 6 H 2.826431 2.182612 1.097250 1.771516 1.769652 7 H 2.161709 1.099637 2.162776 2.505013 3.082745 8 H 2.161407 1.099771 2.162669 2.508227 2.526763 9 C 1.534102 2.568638 3.937521 4.750054 4.255334 10 H 2.173194 2.813236 4.235281 4.920983 4.448009 11 H 2.154674 2.784145 4.219082 4.899309 4.776346 12 C 2.542864 3.924334 5.103219 6.037905 5.260732 13 C 3.884991 5.124291 6.426779 7.295832 6.628255 14 C 4.565326 5.570418 6.966509 7.725495 7.376210 15 H 5.621180 6.617084 8.033777 8.778703 8.420532 16 H 4.366166 5.105206 6.576611 7.218231 7.076832 17 H 4.609150 5.647784 6.939366 7.724226 7.421145 18 H 4.676581 6.024779 7.235591 8.162072 7.338022 19 H 2.737976 4.195994 5.178544 6.174306 5.105925 20 H 1.098913 2.169797 2.807293 3.811417 3.175090 21 H 1.101130 2.159901 2.774526 3.785251 2.595944 22 H 2.801775 4.203114 5.220010 6.189959 5.484686 23 O 3.592490 4.838579 5.624792 6.574553 6.000581 24 C 4.656877 6.024364 6.728477 7.733693 6.960058 25 H 5.623759 6.923083 7.656566 8.622095 7.966035 26 H 4.960338 6.317349 6.788165 7.822250 6.913321 27 H 4.821062 6.290229 7.102481 8.135713 7.225672 28 Br 4.976238 5.897226 7.267272 7.990817 7.319984 6 7 8 9 10 6 H 0.000000 7 H 2.530879 0.000000 8 H 3.082846 1.756689 0.000000 9 C 4.264535 2.804033 2.786019 0.000000 10 H 4.799578 3.145891 2.579932 1.101554 0.000000 11 H 4.453331 2.568794 3.089600 1.099347 1.761441 12 C 5.259835 4.217604 4.213070 1.529932 2.163684 13 C 6.621245 5.267680 5.271729 2.560900 2.842107 14 C 7.108201 5.411462 5.753335 3.150551 3.470829 15 H 8.197741 6.452569 6.728352 4.173285 4.351991 16 H 6.809502 4.823584 5.189857 2.913073 3.074233 17 H 6.911860 5.397360 6.027828 3.408952 4.015249 18 H 7.379392 6.247044 6.193052 3.505299 3.779071 19 H 5.366640 4.731016 4.428680 2.178104 2.586902 20 H 2.627981 2.515360 3.073234 2.152019 3.069238 21 H 3.128487 3.067302 2.519541 2.162393 2.521372 22 H 5.117028 4.346412 4.764928 2.199212 3.143223 23 O 5.239882 4.809968 5.617806 3.363578 4.414494 24 C 6.316477 6.110805 6.762849 4.393923 5.359060 25 H 7.192543 6.884272 7.677154 5.250994 6.210100 26 H 6.276086 6.512375 7.117188 5.001823 5.975294 27 H 6.836609 6.486131 6.885315 4.347890 5.164732 28 Br 7.774327 6.171021 5.589239 3.625387 3.093297 11 12 13 14 15 11 H 0.000000 12 C 2.167156 0.000000 13 C 2.828287 1.447162 0.000000 14 C 2.850731 2.545777 1.508285 0.000000 15 H 3.898866 3.471245 2.169839 1.092521 0.000000 16 H 2.368968 2.872154 2.172145 1.093086 1.775751 17 H 2.972553 2.763065 2.105520 1.100037 1.787043 18 H 3.870323 2.137483 1.087466 2.184244 2.442847 19 H 3.081015 1.097294 2.111975 3.481449 4.276246 20 H 2.500884 2.742617 4.108944 4.693652 5.771683 21 H 3.063654 2.770368 4.152981 5.123267 6.119086 22 H 2.463582 1.239004 2.100494 2.763632 3.717489 23 O 3.330194 2.688698 3.341466 3.589348 4.463163 24 C 4.520507 3.332766 3.723982 4.132474 4.786061 25 H 5.209198 4.204756 4.320496 4.421826 4.909551 26 H 5.256170 4.004377 4.605147 5.183244 5.857525 27 H 4.633158 3.009804 3.155952 3.810426 4.332308 28 Br 4.040115 3.162160 2.340870 3.041903 3.135627 16 17 18 19 20 16 H 0.000000 17 H 1.773142 0.000000 18 H 3.078057 2.626275 0.000000 19 H 3.882118 3.737934 2.381434 0.000000 20 H 4.632601 4.480021 4.808306 2.989026 0.000000 21 H 5.052146 5.257315 4.774351 2.511680 1.759005 22 H 3.230101 2.466173 2.573178 1.883900 2.492948 23 O 4.080126 2.853366 3.648969 3.214304 2.856691 24 C 4.881276 3.410641 3.620613 3.571853 3.953282 25 H 5.222995 3.547812 4.143446 4.560753 4.894152 26 H 5.900831 4.507979 4.441967 3.996263 4.158791 27 H 4.697647 3.319882 2.782318 3.084158 4.332127 28 Br 3.150726 4.067762 2.627968 3.354832 5.622029 21 22 23 24 25 21 H 0.000000 22 H 3.192130 0.000000 23 O 4.087643 1.451821 0.000000 24 C 4.915650 2.219604 1.372100 0.000000 25 H 5.974250 3.096026 2.089763 1.117207 0.000000 26 H 5.059031 2.953115 2.102215 1.119695 1.771930 27 H 4.929291 2.212991 2.094370 1.121810 1.768039 28 Br 5.017149 4.249133 5.615837 5.997118 6.617192 26 27 28 26 H 0.000000 27 H 1.770053 0.000000 28 Br 6.781568 5.292160 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 -2.339840 -0.663625 0.263119 2 6 0 -3.203571 -1.715579 -0.442932 3 6 0 -4.607492 -1.848041 0.157008 4 1 0 -5.201513 -2.603446 -0.370894 5 1 0 -4.559639 -2.140265 1.213641 6 1 0 -5.152024 -0.897015 0.102301 7 1 0 -3.284571 -1.461839 -1.509823 8 1 0 -2.694946 -2.689744 -0.400523 9 6 0 -0.922426 -0.542172 -0.311038 10 1 0 -0.404704 -1.512217 -0.244732 11 1 0 -0.995384 -0.303436 -1.381667 12 6 0 -0.098092 0.527994 0.407231 13 6 0 1.248360 0.791731 -0.052973 14 6 0 1.470770 1.120922 -1.507995 15 1 0 2.516131 1.356485 -1.720909 16 1 0 1.152959 0.310396 -2.168966 17 1 0 0.849473 2.001231 -1.729641 18 1 0 1.841331 1.399426 0.626494 19 1 0 -0.129629 0.382954 1.494440 20 1 0 -2.825334 0.320493 0.204654 21 1 0 -2.276322 -0.911098 1.334198 22 1 0 -0.681802 1.592519 0.159846 23 8 0 -1.432334 2.780810 -0.204089 24 6 0 -0.908695 3.754396 0.608678 25 1 0 -0.618128 4.686453 0.065548 26 1 0 -1.593402 4.100821 1.424081 27 1 0 0.026144 3.443302 1.145107 28 35 0 2.618742 -1.082150 0.247513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7846855 0.3982053 0.2844365 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 784.2159811255 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999913 0.001328 0.001255 -0.013088 Ang= 1.51 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= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1829 186. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2163 2023. Error on total polarization charges = 0.01246 SCF Done: E(RB3LYP) = -2962.69818805 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026594 0.000027236 0.000033421 2 6 0.000002512 0.000031764 0.000000308 3 6 -0.000004551 0.000028325 0.000006703 4 1 -0.000003334 0.000013554 0.000006452 5 1 0.000002418 0.000019307 0.000006586 6 1 -0.000005839 0.000017959 0.000010832 7 1 -0.000013169 0.000013076 -0.000005871 8 1 0.000009572 0.000004835 0.000009582 9 6 -0.000065062 -0.000040275 0.000028888 10 1 0.000033564 -0.000045598 0.000051982 11 1 -0.000012903 -0.000025639 0.000050494 12 6 -0.000081844 -0.000075566 -0.000211726 13 6 0.000025584 -0.000070350 -0.000032481 14 6 -0.000033898 0.000140664 -0.000145750 15 1 -0.000017343 -0.000070964 -0.000015672 16 1 0.000109204 0.000056541 0.000057358 17 1 -0.000195597 -0.000088281 0.000024602 18 1 -0.000016961 -0.000030285 0.000043590 19 1 0.000069145 0.000141844 -0.000011728 20 1 0.000074268 -0.000057467 -0.000082912 21 1 -0.000010976 -0.000021663 0.000018247 22 1 0.000406651 -0.000071222 0.000252201 23 8 0.000100585 -0.000039159 -0.000433336 24 6 -0.000111259 0.000214742 0.000240365 25 1 0.000041022 -0.000034372 -0.000202970 26 1 0.000000278 0.000056672 0.000039290 27 1 -0.000196900 -0.000097885 0.000332374 28 35 -0.000078574 0.000002206 -0.000070828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433336 RMS 0.000109772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377057 RMS 0.000078435 Search for a saddle point. Step number 94 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 84 85 90 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04731 0.00005 0.00061 0.00174 0.00217 Eigenvalues --- 0.00243 0.00270 0.00310 0.00424 0.00847 Eigenvalues --- 0.01478 0.01614 0.02153 0.02702 0.02788 Eigenvalues --- 0.03219 0.03604 0.03794 0.03965 0.03993 Eigenvalues --- 0.04007 0.04060 0.04179 0.04544 0.04712 Eigenvalues --- 0.04720 0.05042 0.05813 0.06148 0.06555 Eigenvalues --- 0.06852 0.07054 0.07244 0.07307 0.07481 Eigenvalues --- 0.07600 0.08208 0.08685 0.09924 0.10868 Eigenvalues --- 0.11454 0.11819 0.12486 0.12738 0.13421 Eigenvalues --- 0.13532 0.13635 0.14403 0.15221 0.16120 Eigenvalues --- 0.16593 0.18140 0.19923 0.22449 0.22814 Eigenvalues --- 0.26787 0.27343 0.27525 0.27772 0.28402 Eigenvalues --- 0.29391 0.30929 0.31216 0.32105 0.32234 Eigenvalues --- 0.32409 0.32852 0.33229 0.33300 0.33326 Eigenvalues --- 0.33462 0.33514 0.33657 0.33698 0.34475 Eigenvalues --- 0.35183 0.37791 0.40472 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70901 0.46267 0.40542 -0.11915 -0.11038 A35 D61 D63 D52 R26 1 -0.08861 -0.07900 -0.07304 -0.06799 0.06323 RFO step: Lambda0=6.596983376D-12 Lambda=-5.69610314D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02927568 RMS(Int)= 0.00197614 Iteration 2 RMS(Cart)= 0.00287774 RMS(Int)= 0.00008645 Iteration 3 RMS(Cart)= 0.00003281 RMS(Int)= 0.00008025 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89760 -0.00000 0.00000 0.00007 0.00007 2.89768 R2 2.89903 -0.00000 0.00000 0.00011 0.00011 2.89914 R3 2.07665 -0.00003 0.00000 0.00027 0.00027 2.07692 R4 2.08083 -0.00000 0.00000 -0.00011 -0.00011 2.08073 R5 2.89595 -0.00001 0.00000 -0.00005 -0.00005 2.89590 R6 2.07801 0.00001 0.00000 -0.00004 -0.00004 2.07798 R7 2.07827 -0.00000 0.00000 -0.00003 -0.00003 2.07823 R8 2.07197 0.00000 0.00000 -0.00002 -0.00002 2.07195 R9 2.07367 -0.00001 0.00000 -0.00001 -0.00001 2.07366 R10 2.07350 0.00000 0.00000 -0.00001 -0.00001 2.07350 R11 2.08163 0.00004 0.00000 -0.00011 -0.00011 2.08153 R12 2.07746 0.00002 0.00000 0.00003 0.00003 2.07749 R13 2.89115 0.00014 0.00000 0.00063 0.00063 2.89179 R14 2.73474 0.00022 0.00000 0.00092 0.00088 2.73562 R15 2.07358 -0.00002 0.00000 -0.00001 -0.00001 2.07357 R16 2.34138 0.00013 0.00000 -0.00273 -0.00277 2.33860 R17 2.85025 0.00017 0.00000 0.00019 0.00025 2.85049 R18 2.05501 -0.00005 0.00000 -0.00038 -0.00038 2.05464 R19 4.42360 0.00001 0.00000 0.00521 0.00520 4.42880 R20 2.06457 0.00002 0.00000 -0.00008 -0.00008 2.06449 R21 2.06563 0.00001 0.00000 0.00010 0.00010 2.06573 R22 2.07877 -0.00015 0.00000 -0.00012 -0.00007 2.07870 R23 5.95401 0.00000 0.00000 0.01124 0.01126 5.96527 R24 6.27367 -0.00008 0.00000 -0.16534 -0.16541 6.10825 R25 2.74354 0.00008 0.00000 0.00632 0.00627 2.74981 R26 2.59289 -0.00028 0.00000 -0.00202 -0.00192 2.59097 R27 2.11121 -0.00001 0.00000 0.00024 0.00024 2.11146 R28 2.11592 0.00001 0.00000 0.00028 0.00028 2.11620 R29 2.11991 -0.00006 0.00000 0.00039 0.00049 2.12041 A1 1.98497 -0.00008 0.00000 -0.00047 -0.00047 1.98449 A2 1.91880 0.00001 0.00000 -0.00146 -0.00146 1.91734 A3 1.90308 0.00005 0.00000 0.00010 0.00009 1.90318 A4 1.89376 0.00004 0.00000 0.00259 0.00259 1.89635 A5 1.90556 0.00002 0.00000 -0.00021 -0.00022 1.90534 A6 1.85303 -0.00004 0.00000 -0.00054 -0.00054 1.85249 A7 1.97695 0.00004 0.00000 0.00011 0.00011 1.97706 A8 1.90704 -0.00002 0.00000 -0.00024 -0.00024 1.90679 A9 1.90649 -0.00001 0.00000 -0.00011 -0.00011 1.90638 A10 1.90953 -0.00002 0.00000 0.00006 0.00006 1.90959 A11 1.90925 -0.00000 0.00000 0.00010 0.00010 1.90935 A12 1.85030 0.00001 0.00000 0.00008 0.00008 1.85038 A13 1.94700 -0.00001 0.00000 -0.00016 -0.00016 1.94684 A14 1.93910 0.00001 0.00000 0.00008 0.00008 1.93918 A15 1.93928 -0.00000 0.00000 0.00002 0.00002 1.93931 A16 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87998 0.00000 0.00000 -0.00002 -0.00002 1.87996 A18 1.87598 0.00000 0.00000 0.00007 0.00007 1.87605 A19 1.91984 -0.00006 0.00000 -0.00109 -0.00109 1.91875 A20 1.89691 0.00001 0.00000 0.00044 0.00044 1.89735 A21 1.95788 0.00000 0.00000 0.00074 0.00074 1.95863 A22 1.85568 -0.00001 0.00000 0.00006 0.00006 1.85574 A23 1.91185 0.00010 0.00000 -0.00039 -0.00039 1.91147 A24 1.91885 -0.00004 0.00000 0.00020 0.00020 1.91905 A25 2.07087 -0.00009 0.00000 -0.00151 -0.00142 2.06945 A26 1.93609 0.00009 0.00000 0.00041 0.00035 1.93644 A27 1.82700 -0.00004 0.00000 0.00227 0.00242 1.82942 A28 1.94541 0.00002 0.00000 -0.00017 -0.00014 1.94526 A29 1.79082 0.00009 0.00000 0.00218 0.00191 1.79273 A30 1.87324 -0.00007 0.00000 -0.00315 -0.00311 1.87014 A31 2.07573 0.00007 0.00000 0.00079 0.00078 2.07651 A32 1.99377 -0.00003 0.00000 0.00157 0.00150 1.99527 A33 1.93689 0.00006 0.00000 -0.00162 -0.00153 1.93536 A34 1.98273 -0.00002 0.00000 0.00047 0.00049 1.98322 A35 1.78464 -0.00007 0.00000 -0.00099 -0.00103 1.78361 A36 1.61873 -0.00002 0.00000 -0.00144 -0.00143 1.61731 A37 1.95644 -0.00003 0.00000 -0.00007 -0.00015 1.95629 A38 1.95910 -0.00002 0.00000 -0.00112 -0.00106 1.95804 A39 1.86058 0.00010 0.00000 0.00268 0.00266 1.86325 A40 1.89677 0.00004 0.00000 0.00053 0.00054 1.89731 A41 1.90562 -0.00002 0.00000 -0.00001 0.00007 1.90569 A42 1.88319 -0.00007 0.00000 -0.00206 -0.00211 1.88108 A43 1.29605 -0.00002 0.00000 -0.00388 -0.00392 1.29213 A44 1.88936 -0.00021 0.00000 -0.00879 -0.00891 1.88045 A45 3.06182 0.00028 0.00000 0.01661 0.01667 3.07849 A46 1.80800 0.00006 0.00000 -0.00633 -0.00612 1.80188 A47 1.98586 0.00031 0.00000 0.00258 0.00243 1.98830 A48 2.00152 -0.00006 0.00000 0.00017 0.00019 2.00171 A49 1.98724 -0.00022 0.00000 -0.00343 -0.00318 1.98406 A50 1.82860 -0.00007 0.00000 0.00023 0.00023 1.82883 A51 1.82047 -0.00010 0.00000 -0.00108 -0.00104 1.81943 A52 1.82055 0.00012 0.00000 0.00160 0.00141 1.82196 A53 1.48374 0.00038 0.00000 0.02865 0.02905 1.51280 A54 0.76034 0.00003 0.00000 -0.00201 -0.00198 0.75835 D1 3.12130 0.00002 0.00000 0.00207 0.00207 3.12337 D2 -1.02837 0.00001 0.00000 0.00205 0.00205 -1.02633 D3 0.98854 0.00000 0.00000 0.00195 0.00195 0.99048 D4 -1.03452 0.00003 0.00000 0.00401 0.00401 -1.03051 D5 1.09899 0.00002 0.00000 0.00399 0.00399 1.10298 D6 3.11590 0.00001 0.00000 0.00389 0.00389 3.11979 D7 0.99030 0.00002 0.00000 0.00260 0.00260 0.99290 D8 3.12382 0.00001 0.00000 0.00258 0.00258 3.12640 D9 -1.14246 -0.00000 0.00000 0.00248 0.00248 -1.13998 D10 -1.02124 -0.00002 0.00000 -0.00885 -0.00885 -1.03009 D11 1.00382 -0.00007 0.00000 -0.00913 -0.00913 0.99469 D12 3.12930 -0.00011 0.00000 -0.00809 -0.00809 3.12121 D13 3.12076 -0.00001 0.00000 -0.00856 -0.00856 3.11221 D14 -1.13736 -0.00005 0.00000 -0.00884 -0.00884 -1.14620 D15 0.98812 -0.00010 0.00000 -0.00780 -0.00780 0.98032 D16 1.10838 0.00000 0.00000 -0.00921 -0.00921 1.09918 D17 3.13345 -0.00004 0.00000 -0.00949 -0.00949 3.12395 D18 -1.02426 -0.00009 0.00000 -0.00845 -0.00845 -1.03271 D19 3.13730 -0.00001 0.00000 0.00147 0.00147 3.13877 D20 -1.04858 -0.00001 0.00000 0.00143 0.00143 -1.04716 D21 1.03918 -0.00000 0.00000 0.00159 0.00159 1.04076 D22 1.00517 0.00000 0.00000 0.00167 0.00167 1.00684 D23 3.10247 0.00000 0.00000 0.00162 0.00162 3.10410 D24 -1.09295 0.00001 0.00000 0.00178 0.00178 -1.09117 D25 -1.01467 0.00001 0.00000 0.00148 0.00148 -1.01318 D26 1.08264 0.00001 0.00000 0.00144 0.00144 1.08407 D27 -3.11279 0.00001 0.00000 0.00159 0.00159 -3.11119 D28 -3.10516 -0.00000 0.00000 -0.01602 -0.01593 -3.12109 D29 0.89252 -0.00004 0.00000 -0.01471 -0.01470 0.87782 D30 -1.12259 0.00003 0.00000 -0.01246 -0.01256 -1.13515 D31 1.04085 0.00000 0.00000 -0.01486 -0.01477 1.02608 D32 -1.24465 -0.00003 0.00000 -0.01355 -0.01354 -1.25819 D33 3.02342 0.00003 0.00000 -0.01130 -0.01140 3.01202 D34 -0.99226 -0.00002 0.00000 -0.01482 -0.01473 -1.00700 D35 3.00542 -0.00006 0.00000 -0.01351 -0.01350 2.99192 D36 0.99030 0.00001 0.00000 -0.01126 -0.01136 0.97894 D37 0.94039 -0.00004 0.00000 0.00164 0.00164 0.94204 D38 -2.92319 -0.00003 0.00000 0.00559 0.00556 -2.91763 D39 -1.12149 -0.00004 0.00000 0.00375 0.00374 -1.11775 D40 -3.06147 0.00002 0.00000 0.00058 0.00062 -3.06085 D41 -0.64187 0.00004 0.00000 0.00453 0.00454 -0.63733 D42 1.15983 0.00002 0.00000 0.00269 0.00272 1.16255 D43 -1.06175 -0.00001 0.00000 -0.00197 -0.00201 -1.06376 D44 1.35785 0.00000 0.00000 0.00198 0.00191 1.35976 D45 -3.12364 -0.00001 0.00000 0.00014 0.00009 -3.12355 D46 -0.14194 0.00008 0.00000 -0.07090 -0.07091 -0.21284 D47 2.03111 0.00001 0.00000 -0.07055 -0.07050 1.96061 D48 -2.20040 0.00004 0.00000 -0.07103 -0.07106 -2.27146 D49 3.08327 0.00001 0.00000 0.01214 0.01204 3.09531 D50 -1.05929 0.00003 0.00000 0.01195 0.01185 -1.04744 D51 0.99909 -0.00002 0.00000 0.01050 0.01035 1.00944 D52 0.65937 -0.00001 0.00000 0.00778 0.00776 0.66713 D53 2.80000 0.00001 0.00000 0.00759 0.00757 2.80757 D54 -1.42481 -0.00003 0.00000 0.00614 0.00607 -1.41874 D55 -1.06037 0.00006 0.00000 0.00974 0.00972 -1.05066 D56 1.08025 0.00008 0.00000 0.00955 0.00953 1.08978 D57 3.13863 0.00004 0.00000 0.00810 0.00803 -3.13653 D58 1.80763 0.00005 0.00000 -0.00325 -0.00318 1.80445 D59 -0.42354 -0.00001 0.00000 -0.00263 -0.00259 -0.42612 D60 -2.42844 0.00003 0.00000 -0.00259 -0.00257 -2.43101 D61 -0.72800 -0.00006 0.00000 -0.00508 -0.00507 -0.73307 D62 1.44600 -0.00008 0.00000 -0.00556 -0.00559 1.44041 D63 -2.77292 -0.00012 0.00000 -0.00643 -0.00639 -2.77931 D64 0.31037 -0.00004 0.00000 0.01344 0.01323 0.32360 D65 -1.80651 -0.00005 0.00000 0.01196 0.01180 -1.79471 D66 2.41809 -0.00005 0.00000 0.01249 0.01231 2.43039 D67 0.61355 0.00007 0.00000 0.00504 0.00502 0.61857 D68 -2.61132 -0.00011 0.00000 0.00124 0.00137 -2.60995 D69 3.08596 0.00017 0.00000 0.12459 0.12463 -3.07259 D70 2.27446 -0.00007 0.00000 -0.00195 -0.00208 2.27238 D71 -1.90378 0.00004 0.00000 0.00054 0.00032 -1.90347 D72 0.19138 -0.00001 0.00000 0.00013 -0.00013 0.19125 D73 0.70931 0.00015 0.00000 0.02825 0.02805 0.73736 D74 -1.46535 -0.00004 0.00000 0.02789 0.02769 -1.43766 D75 2.90375 0.00003 0.00000 0.02746 0.02731 2.93106 Item Value Threshold Converged? Maximum Force 0.000377 0.000015 NO RMS Force 0.000078 0.000010 NO Maximum Displacement 0.160381 0.000060 NO RMS Displacement 0.032112 0.000040 NO Predicted change in Energy=-3.032205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041556 0.131255 0.132467 2 6 0 0.070564 -0.289194 1.602813 3 6 0 1.505027 -0.238203 2.139563 4 1 0 1.552047 -0.541077 3.192280 5 1 0 2.163785 -0.906467 1.570702 6 1 0 1.919201 0.775125 2.064893 7 1 0 -0.572142 0.359504 2.215415 8 1 0 -0.327105 -1.307863 1.719549 9 6 0 -1.470104 0.059512 -0.422287 10 1 0 -1.855557 -0.968676 -0.335394 11 1 0 -2.122395 0.687782 0.200920 12 6 0 -1.547613 0.512975 -1.881767 13 6 0 -2.839181 0.524540 -2.535484 14 6 0 -3.976805 1.278151 -1.892674 15 1 0 -4.883341 1.251451 -2.501764 16 1 0 -4.212989 0.897401 -0.895578 17 1 0 -3.644887 2.321230 -1.783955 18 1 0 -2.793437 0.642395 -3.615375 19 1 0 -0.793315 0.000819 -2.492315 20 1 0 0.332785 1.157068 0.007957 21 1 0 0.615075 -0.510114 -0.475682 22 1 0 -1.244062 1.712450 -1.857056 23 8 0 -0.895982 3.120204 -1.736654 24 6 0 -0.771308 3.525484 -3.040521 25 1 0 -1.339158 4.457059 -3.281664 26 1 0 0.278853 3.738700 -3.365707 27 1 0 -1.146196 2.773338 -3.784011 28 35 0 -3.712171 -1.644229 -2.699447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533384 0.000000 3 C 2.560635 1.532444 0.000000 4 H 3.514834 2.187382 1.096429 0.000000 5 H 2.830002 2.182574 1.097334 1.771229 0.000000 6 H 2.827261 2.182602 1.097247 1.771494 1.769689 7 H 2.161549 1.099618 2.162785 2.505491 3.082796 8 H 2.161349 1.099752 2.162705 2.507611 2.527411 9 C 1.534161 2.568323 3.937400 4.749653 4.255616 10 H 2.172405 2.815721 4.237043 4.923321 4.448840 11 H 2.155064 2.780082 4.215919 4.894880 4.773810 12 C 2.543828 3.924828 5.104310 6.038615 5.263918 13 C 3.885787 5.123893 6.427285 7.295595 6.628590 14 C 4.571953 5.572809 6.971998 7.728813 7.380675 15 H 5.624669 6.615309 8.035685 8.777785 8.420425 16 H 4.364025 5.098901 6.572472 7.212173 7.071048 17 H 4.631702 5.664723 6.961775 7.743632 7.443952 18 H 4.677653 6.024936 7.236820 8.162598 7.339510 19 H 2.733430 4.195291 5.176274 6.173249 5.106438 20 H 1.099057 2.168871 2.804404 3.809227 3.170633 21 H 1.101074 2.159964 2.775871 3.785872 2.596783 22 H 2.811477 4.207792 5.228337 6.196161 5.497424 23 O 3.627324 4.869317 5.662933 6.610009 6.042752 24 C 4.703316 6.068036 6.795610 7.796327 7.037069 25 H 5.661506 6.955024 7.715218 8.674813 8.036384 26 H 5.035231 6.399493 6.901251 7.933771 7.035530 27 H 4.851766 6.314861 7.154515 8.181350 7.291768 28 Br 4.964424 5.886820 7.253419 7.977555 7.301049 6 7 8 9 10 6 H 0.000000 7 H 2.530254 0.000000 8 H 3.082855 1.756713 0.000000 9 C 4.264453 2.802464 2.786328 0.000000 10 H 4.801148 3.149261 2.583409 1.101496 0.000000 11 H 4.451575 2.563053 3.084136 1.099360 1.761444 12 C 5.259625 4.214499 4.215990 1.530267 2.163652 13 C 6.623327 5.266664 5.270060 2.560512 2.835067 14 C 7.118867 5.414060 5.749429 3.151296 3.460208 15 H 8.207059 6.452425 6.717801 4.170747 4.334697 16 H 6.810514 4.819065 5.177081 2.906799 3.058355 17 H 6.939968 5.411571 6.037593 3.420408 4.015409 18 H 7.381872 6.245983 6.192553 3.505250 3.772724 19 H 5.359612 4.726553 4.435065 2.178647 2.592409 20 H 2.625564 2.515526 3.072603 2.154100 3.070100 21 H 3.131630 3.067202 2.518561 2.162244 2.516741 22 H 5.125086 4.343612 4.770242 2.200423 3.142900 23 O 5.279812 4.831686 5.645949 3.380091 4.427556 24 C 6.392853 6.139052 6.798296 4.399594 5.356377 25 H 7.263554 6.898997 7.698748 5.247057 6.195625 26 H 6.400386 6.579672 7.189911 5.025833 5.991485 27 H 6.899217 6.492245 6.900455 4.332546 5.137978 28 Br 7.763026 6.166896 5.576678 3.621472 3.080931 11 12 13 14 15 11 H 0.000000 12 C 2.167607 0.000000 13 C 2.833432 1.447628 0.000000 14 C 2.858410 2.546878 1.508417 0.000000 15 H 3.904491 3.472294 2.169822 1.092479 0.000000 16 H 2.369986 2.867854 2.171559 1.093140 1.776107 17 H 2.987619 2.770904 2.107618 1.100002 1.787022 18 H 3.875109 2.138744 1.087266 2.184547 2.445154 19 H 3.080891 1.097287 2.112277 3.482205 4.276971 20 H 2.507064 2.742592 4.114675 4.711647 5.789264 21 H 3.063738 2.775069 4.152731 5.127487 6.118880 22 H 2.461032 1.237535 2.101380 2.767267 3.724583 23 O 3.342897 2.691342 3.339404 3.592906 4.469526 24 C 4.514967 3.319724 3.679242 4.079616 4.729725 25 H 5.191272 4.190342 4.274525 4.357974 4.842046 26 H 5.272089 3.992913 4.554364 5.131740 5.794917 27 H 4.602410 2.981427 3.079303 3.718210 4.233976 28 Br 4.046949 3.163455 2.343621 3.043225 3.129805 16 17 18 19 20 16 H 0.000000 17 H 1.771791 0.000000 18 H 3.078548 2.626320 0.000000 19 H 3.879124 3.744001 2.381884 0.000000 20 H 4.641967 4.515317 4.813179 2.975966 0.000000 21 H 5.046545 5.279713 4.775343 2.512255 1.758719 22 H 3.225410 2.477885 2.576289 1.880534 2.504630 23 O 4.080539 2.863053 3.642728 3.211251 2.899558 24 C 4.832470 3.359559 3.568146 3.567111 4.015175 25 H 5.159795 3.481563 4.096090 4.558409 4.950448 26 H 5.860987 4.461715 4.369029 3.985488 4.248452 27 H 4.611660 3.232349 2.698659 3.078939 4.379352 28 Br 3.156683 4.070322 2.629001 3.356904 5.615957 21 22 23 24 25 21 H 0.000000 22 H 3.210043 0.000000 23 O 4.129474 1.455138 0.000000 24 C 4.978605 2.216117 1.371081 0.000000 25 H 6.030371 3.093773 2.090608 1.117334 0.000000 26 H 5.149535 2.949744 2.101569 1.119842 1.772304 27 H 4.982787 2.201866 2.091553 1.122070 1.767627 28 Br 4.995639 4.250704 5.617626 5.957428 6.572358 26 27 28 26 H 0.000000 27 H 1.771346 0.000000 28 Br 6.734101 5.222587 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 -2.351930 -0.643758 0.269973 2 6 0 -3.230379 -1.675283 -0.448044 3 6 0 -4.631300 -1.805258 0.159337 4 1 0 -5.235295 -2.546974 -0.376577 5 1 0 -4.578962 -2.114845 1.210792 6 1 0 -5.167935 -0.848864 0.123500 7 1 0 -3.316254 -1.402092 -1.509719 8 1 0 -2.730486 -2.654611 -0.426155 9 6 0 -0.938487 -0.523914 -0.314379 10 1 0 -0.426451 -1.497737 -0.261624 11 1 0 -1.018277 -0.274156 -1.382015 12 6 0 -0.101284 0.533758 0.408213 13 6 0 1.249956 0.778748 -0.049780 14 6 0 1.480197 1.109096 -1.503458 15 1 0 2.531349 1.317623 -1.715845 16 1 0 1.140208 0.309908 -2.167281 17 1 0 0.882124 2.005697 -1.723503 18 1 0 1.853497 1.371967 0.632845 19 1 0 -0.136223 0.386555 1.495020 20 1 0 -2.831823 0.344365 0.234727 21 1 0 -2.281063 -0.911776 1.335576 22 1 0 -0.669421 1.606335 0.166770 23 8 0 -1.386869 2.823643 -0.180873 24 6 0 -0.781476 3.777630 0.595834 25 1 0 -0.470784 4.690775 0.031854 26 1 0 -1.410174 4.162532 1.438826 27 1 0 0.161763 3.424186 1.090222 28 35 0 2.589353 -1.121833 0.244097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7767626 0.4012719 0.2847652 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 784.3571925534 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999964 -0.000743 -0.000811 0.008400 Ang= -0.97 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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1752 507. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2160 2159. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69825661 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002791 0.000010985 0.000004410 2 6 -0.000000446 0.000010073 0.000003511 3 6 -0.000000657 0.000015232 0.000005705 4 1 -0.000001609 0.000017094 0.000006459 5 1 0.000001964 0.000015772 0.000008283 6 1 -0.000003963 0.000015864 0.000004503 7 1 -0.000003226 0.000008548 0.000001020 8 1 0.000003555 0.000008212 0.000005454 9 6 -0.000011661 0.000008695 -0.000002644 10 1 0.000005580 0.000006676 -0.000001093 11 1 -0.000004557 0.000003622 -0.000001189 12 6 -0.000169992 0.000048011 -0.000014229 13 6 0.000010137 0.000006264 0.000049536 14 6 0.000072470 -0.000029424 0.000005244 15 1 -0.000000369 -0.000018772 -0.000001513 16 1 -0.000003009 -0.000016781 -0.000013409 17 1 0.000019038 -0.000055206 -0.000044479 18 1 0.000017697 -0.000011325 -0.000007745 19 1 -0.000003299 -0.000005742 -0.000001379 20 1 0.000007441 0.000000303 0.000007370 21 1 0.000002797 0.000006838 0.000005445 22 1 0.000254233 -0.000064498 0.000004689 23 8 -0.000119494 0.000017209 0.000039580 24 6 -0.000024998 -0.000022847 -0.000068504 25 1 -0.000010505 -0.000003803 -0.000007663 26 1 -0.000007261 0.000004088 -0.000023325 27 1 -0.000029255 0.000004714 0.000025200 28 35 0.000002184 0.000020197 0.000010763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254233 RMS 0.000041222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079403 RMS 0.000019053 Search for a saddle point. Step number 95 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 66 67 68 70 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04723 0.00009 0.00046 0.00181 0.00209 Eigenvalues --- 0.00233 0.00271 0.00302 0.00408 0.00831 Eigenvalues --- 0.01482 0.01617 0.02148 0.02696 0.02791 Eigenvalues --- 0.03220 0.03604 0.03775 0.03965 0.03993 Eigenvalues --- 0.04006 0.04059 0.04177 0.04538 0.04712 Eigenvalues --- 0.04720 0.05029 0.05833 0.06161 0.06589 Eigenvalues --- 0.06863 0.07054 0.07245 0.07307 0.07481 Eigenvalues --- 0.07602 0.08207 0.08661 0.09921 0.10873 Eigenvalues --- 0.11460 0.11825 0.12486 0.12725 0.13431 Eigenvalues --- 0.13544 0.13664 0.14427 0.15270 0.16120 Eigenvalues --- 0.16584 0.18103 0.19914 0.22469 0.22827 Eigenvalues --- 0.26795 0.27342 0.27516 0.27772 0.28402 Eigenvalues --- 0.29389 0.30928 0.31207 0.32105 0.32234 Eigenvalues --- 0.32409 0.32853 0.33228 0.33300 0.33326 Eigenvalues --- 0.33463 0.33514 0.33674 0.33698 0.34475 Eigenvalues --- 0.35183 0.37854 0.40588 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70868 0.46278 0.40536 -0.11948 -0.11035 A35 D61 D63 D52 R26 1 -0.08887 -0.07928 -0.07314 -0.06869 0.06351 RFO step: Lambda0=2.409860748D-09 Lambda=-2.36545269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03837923 RMS(Int)= 0.00682848 Iteration 2 RMS(Cart)= 0.00849703 RMS(Int)= 0.00014320 Iteration 3 RMS(Cart)= 0.00004468 RMS(Int)= 0.00014018 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00000 0.00000 0.00006 0.00006 2.89774 R2 2.89914 -0.00000 0.00000 -0.00017 -0.00017 2.89898 R3 2.07692 -0.00000 0.00000 0.00033 0.00033 2.07724 R4 2.08073 -0.00000 0.00000 -0.00010 -0.00010 2.08062 R5 2.89590 -0.00000 0.00000 -0.00005 -0.00005 2.89585 R6 2.07798 -0.00000 0.00000 -0.00008 -0.00008 2.07790 R7 2.07823 0.00000 0.00000 -0.00006 -0.00006 2.07817 R8 2.07195 0.00000 0.00000 -0.00004 -0.00004 2.07191 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07350 -0.00000 0.00000 -0.00002 -0.00002 2.07347 R11 2.08153 -0.00001 0.00000 -0.00021 -0.00021 2.08132 R12 2.07749 0.00000 0.00000 -0.00012 -0.00012 2.07737 R13 2.89179 -0.00001 0.00000 0.00005 0.00005 2.89184 R14 2.73562 -0.00007 0.00000 -0.00056 -0.00043 2.73519 R15 2.07357 -0.00000 0.00000 0.00001 0.00001 2.07358 R16 2.33860 -0.00000 0.00000 -0.00213 -0.00225 2.33636 R17 2.85049 -0.00005 0.00000 -0.00080 -0.00060 2.84989 R18 2.05464 0.00001 0.00000 -0.00013 -0.00013 2.05450 R19 4.42880 -0.00001 0.00000 0.00168 0.00167 4.43047 R20 2.06449 -0.00000 0.00000 0.00005 0.00005 2.06453 R21 2.06573 -0.00001 0.00000 -0.00018 -0.00016 2.06558 R22 2.07870 -0.00005 0.00000 0.00022 0.00033 2.07903 R23 5.96527 -0.00003 0.00000 -0.01368 -0.01366 5.95161 R24 6.10825 -0.00005 0.00000 -0.26317 -0.26332 5.84493 R25 2.74981 -0.00000 0.00000 0.00235 0.00223 2.75204 R26 2.59097 0.00006 0.00000 -0.00047 -0.00046 2.59051 R27 2.11146 0.00000 0.00000 -0.00015 -0.00015 2.11130 R28 2.11620 0.00001 0.00000 0.00034 0.00034 2.11654 R29 2.12041 -0.00002 0.00000 0.00051 0.00060 2.12100 A1 1.98449 -0.00005 0.00000 -0.00055 -0.00055 1.98395 A2 1.91734 0.00001 0.00000 -0.00141 -0.00141 1.91593 A3 1.90318 0.00001 0.00000 -0.00055 -0.00055 1.90262 A4 1.89635 0.00003 0.00000 0.00399 0.00399 1.90034 A5 1.90534 0.00001 0.00000 -0.00056 -0.00056 1.90478 A6 1.85249 -0.00001 0.00000 -0.00094 -0.00094 1.85155 A7 1.97706 0.00002 0.00000 -0.00001 -0.00001 1.97704 A8 1.90679 -0.00000 0.00000 0.00047 0.00047 1.90726 A9 1.90638 -0.00001 0.00000 -0.00092 -0.00092 1.90547 A10 1.90959 -0.00000 0.00000 0.00038 0.00038 1.90997 A11 1.90935 -0.00001 0.00000 -0.00005 -0.00005 1.90930 A12 1.85038 0.00000 0.00000 0.00013 0.00013 1.85051 A13 1.94684 -0.00000 0.00000 -0.00015 -0.00015 1.94669 A14 1.93918 -0.00000 0.00000 -0.00015 -0.00015 1.93902 A15 1.93931 0.00000 0.00000 0.00024 0.00024 1.93955 A16 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87943 A17 1.87996 0.00000 0.00000 0.00002 0.00002 1.87998 A18 1.87605 0.00000 0.00000 0.00005 0.00005 1.87610 A19 1.91875 -0.00003 0.00000 -0.00176 -0.00176 1.91699 A20 1.89735 -0.00001 0.00000 0.00135 0.00135 1.89870 A21 1.95863 0.00008 0.00000 0.00198 0.00197 1.96060 A22 1.85574 0.00001 0.00000 0.00025 0.00025 1.85599 A23 1.91147 -0.00003 0.00000 -0.00285 -0.00285 1.90862 A24 1.91905 -0.00002 0.00000 0.00097 0.00097 1.92002 A25 2.06945 -0.00008 0.00000 -0.00180 -0.00173 2.06772 A26 1.93644 0.00003 0.00000 -0.00121 -0.00126 1.93518 A27 1.82942 0.00005 0.00000 0.00433 0.00437 1.83379 A28 1.94526 0.00002 0.00000 0.00025 0.00027 1.94554 A29 1.79273 0.00001 0.00000 -0.00318 -0.00333 1.78940 A30 1.87014 -0.00002 0.00000 0.00231 0.00237 1.87251 A31 2.07651 -0.00002 0.00000 -0.00199 -0.00186 2.07465 A32 1.99527 0.00001 0.00000 0.00083 0.00076 1.99603 A33 1.93536 0.00001 0.00000 0.00073 0.00070 1.93606 A34 1.98322 0.00001 0.00000 0.00191 0.00187 1.98509 A35 1.78361 -0.00000 0.00000 -0.00198 -0.00202 1.78159 A36 1.61731 -0.00001 0.00000 0.00072 0.00075 1.61806 A37 1.95629 0.00001 0.00000 0.00019 0.00014 1.95643 A38 1.95804 0.00001 0.00000 -0.00003 -0.00002 1.95802 A39 1.86325 -0.00000 0.00000 -0.00073 -0.00071 1.86253 A40 1.89731 -0.00001 0.00000 -0.00070 -0.00067 1.89664 A41 1.90569 -0.00001 0.00000 0.00131 0.00131 1.90699 A42 1.88108 0.00001 0.00000 0.00001 0.00002 1.88110 A43 1.29213 -0.00001 0.00000 0.00464 0.00463 1.29676 A44 1.88045 -0.00000 0.00000 0.00300 0.00261 1.88306 A45 3.07849 0.00003 0.00000 0.00885 0.00844 3.08693 A46 1.80188 -0.00001 0.00000 -0.00427 -0.00399 1.79789 A47 1.98830 -0.00002 0.00000 -0.00114 -0.00148 1.98682 A48 2.00171 0.00002 0.00000 0.00095 0.00114 2.00285 A49 1.98406 0.00002 0.00000 -0.00114 -0.00086 1.98321 A50 1.82883 -0.00001 0.00000 0.00105 0.00106 1.82989 A51 1.81943 0.00000 0.00000 0.00011 0.00028 1.81971 A52 1.82196 -0.00002 0.00000 0.00036 0.00001 1.82197 A53 1.51280 0.00001 0.00000 0.03432 0.03493 1.54773 A54 0.75835 -0.00000 0.00000 0.00186 0.00190 0.76025 D1 3.12337 -0.00001 0.00000 -0.00324 -0.00324 3.12013 D2 -1.02633 -0.00001 0.00000 -0.00241 -0.00241 -1.02874 D3 0.99048 -0.00001 0.00000 -0.00250 -0.00250 0.98798 D4 -1.03051 -0.00000 0.00000 0.00050 0.00050 -1.03001 D5 1.10298 0.00000 0.00000 0.00133 0.00133 1.10431 D6 3.11979 0.00000 0.00000 0.00124 0.00124 3.12103 D7 0.99290 0.00000 0.00000 -0.00173 -0.00173 0.99117 D8 3.12640 0.00001 0.00000 -0.00090 -0.00090 3.12549 D9 -1.13998 0.00000 0.00000 -0.00099 -0.00099 -1.14097 D10 -1.03009 0.00001 0.00000 0.01506 0.01506 -1.01503 D11 0.99469 0.00000 0.00000 0.01515 0.01515 1.00984 D12 3.12121 0.00002 0.00000 0.01860 0.01860 3.13982 D13 3.11221 0.00001 0.00000 0.01431 0.01431 3.12651 D14 -1.14620 -0.00000 0.00000 0.01440 0.01440 -1.13180 D15 0.98032 0.00001 0.00000 0.01785 0.01785 0.99817 D16 1.09918 -0.00000 0.00000 0.01356 0.01356 1.11273 D17 3.12395 -0.00001 0.00000 0.01365 0.01365 3.13761 D18 -1.03271 0.00001 0.00000 0.01710 0.01710 -1.01561 D19 3.13877 0.00000 0.00000 0.00204 0.00204 3.14081 D20 -1.04716 0.00000 0.00000 0.00183 0.00183 -1.04533 D21 1.04076 0.00000 0.00000 0.00195 0.00195 1.04272 D22 1.00684 -0.00000 0.00000 0.00117 0.00117 1.00800 D23 3.10410 -0.00000 0.00000 0.00095 0.00095 3.10505 D24 -1.09117 -0.00000 0.00000 0.00108 0.00108 -1.09009 D25 -1.01318 0.00000 0.00000 0.00082 0.00082 -1.01236 D26 1.08407 -0.00000 0.00000 0.00061 0.00061 1.08468 D27 -3.11119 0.00000 0.00000 0.00073 0.00073 -3.11046 D28 -3.12109 -0.00002 0.00000 -0.02264 -0.02258 3.13952 D29 0.87782 -0.00000 0.00000 -0.01999 -0.01998 0.85784 D30 -1.13515 -0.00002 0.00000 -0.02450 -0.02457 -1.15972 D31 1.02608 -0.00002 0.00000 -0.01971 -0.01965 1.00643 D32 -1.25819 0.00000 0.00000 -0.01707 -0.01706 -1.27525 D33 3.01202 -0.00002 0.00000 -0.02157 -0.02164 2.99038 D34 -1.00700 -0.00000 0.00000 -0.01892 -0.01886 -1.02585 D35 2.99192 0.00002 0.00000 -0.01627 -0.01626 2.97566 D36 0.97894 -0.00000 0.00000 -0.02078 -0.02085 0.95810 D37 0.94204 0.00000 0.00000 0.00774 0.00776 0.94980 D38 -2.91763 0.00001 0.00000 0.00958 0.00960 -2.90803 D39 -1.11775 0.00001 0.00000 0.01127 0.01127 -1.10648 D40 -3.06085 -0.00001 0.00000 0.00441 0.00446 -3.05639 D41 -0.63733 -0.00000 0.00000 0.00625 0.00629 -0.63104 D42 1.16255 -0.00000 0.00000 0.00794 0.00796 1.17051 D43 -1.06376 -0.00002 0.00000 0.00549 0.00554 -1.05822 D44 1.35976 -0.00001 0.00000 0.00733 0.00737 1.36713 D45 -3.12355 -0.00001 0.00000 0.00902 0.00904 -3.11450 D46 -0.21284 0.00005 0.00000 -0.13477 -0.13476 -0.34760 D47 1.96061 -0.00002 0.00000 -0.13634 -0.13632 1.82429 D48 -2.27146 -0.00000 0.00000 -0.13658 -0.13658 -2.40804 D49 3.09531 0.00001 0.00000 -0.00444 -0.00446 3.09085 D50 -1.04744 0.00001 0.00000 -0.00523 -0.00526 -1.05269 D51 1.00944 0.00002 0.00000 -0.00569 -0.00569 1.00375 D52 0.66713 0.00000 0.00000 -0.00587 -0.00587 0.66126 D53 2.80757 0.00000 0.00000 -0.00666 -0.00666 2.80091 D54 -1.41874 0.00001 0.00000 -0.00712 -0.00709 -1.42584 D55 -1.05066 0.00001 0.00000 -0.00628 -0.00628 -1.05694 D56 1.08978 0.00001 0.00000 -0.00707 -0.00708 1.08271 D57 -3.13653 0.00002 0.00000 -0.00753 -0.00751 3.13915 D58 1.80445 -0.00002 0.00000 -0.00173 -0.00158 1.80287 D59 -0.42612 -0.00000 0.00000 0.00156 0.00159 -0.42454 D60 -2.43101 -0.00002 0.00000 -0.00030 -0.00023 -2.43124 D61 -0.73307 -0.00001 0.00000 0.00172 0.00174 -0.73133 D62 1.44041 0.00000 0.00000 0.00144 0.00141 1.44182 D63 -2.77931 -0.00001 0.00000 0.00263 0.00261 -2.77670 D64 0.32360 0.00002 0.00000 0.04002 0.03988 0.36348 D65 -1.79471 0.00002 0.00000 0.03948 0.03939 -1.75532 D66 2.43039 0.00003 0.00000 0.03959 0.03947 2.46986 D67 0.61857 -0.00000 0.00000 -0.00322 -0.00320 0.61537 D68 -2.60995 -0.00002 0.00000 -0.00110 -0.00106 -2.61101 D69 -3.07259 0.00005 0.00000 0.20186 0.20195 -2.87064 D70 2.27238 -0.00000 0.00000 0.01902 0.01862 2.29100 D71 -1.90347 -0.00001 0.00000 0.02028 0.01977 -1.88369 D72 0.19125 -0.00001 0.00000 0.02059 0.02000 0.21125 D73 0.73736 -0.00002 0.00000 0.01869 0.01806 0.75543 D74 -1.43766 -0.00001 0.00000 0.02074 0.02023 -1.41743 D75 2.93106 0.00000 0.00000 0.01942 0.01897 2.95003 Item Value Threshold Converged? Maximum Force 0.000079 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.233610 0.000060 NO RMS Displacement 0.045439 0.000040 NO Predicted change in Energy=-1.424138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029256 0.130391 0.152225 2 6 0 0.068945 -0.305184 1.619194 3 6 0 1.501609 -0.283797 2.162629 4 1 0 1.538746 -0.598912 3.212122 5 1 0 2.151621 -0.956814 1.589325 6 1 0 1.933022 0.723178 2.100919 7 1 0 -0.565763 0.348136 2.235141 8 1 0 -0.346227 -1.318139 1.723793 9 6 0 -1.455847 0.083749 -0.409949 10 1 0 -1.860013 -0.936796 -0.319462 11 1 0 -2.100220 0.727310 0.205735 12 6 0 -1.518918 0.526329 -1.873487 13 6 0 -2.804581 0.530397 -2.538332 14 6 0 -3.944514 1.295676 -1.914420 15 1 0 -4.845534 1.266523 -2.531572 16 1 0 -4.192182 0.926158 -0.915977 17 1 0 -3.607732 2.338101 -1.812852 18 1 0 -2.750081 0.630603 -3.619528 19 1 0 -0.758974 0.008134 -2.471824 20 1 0 0.364092 1.150691 0.040102 21 1 0 0.620487 -0.515836 -0.458076 22 1 0 -1.220427 1.726023 -1.859633 23 8 0 -0.887439 3.140661 -1.765940 24 6 0 -0.845090 3.535328 -3.078056 25 1 0 -1.425425 4.466576 -3.288398 26 1 0 0.182496 3.742314 -3.472618 27 1 0 -1.269816 2.778224 -3.789498 28 35 0 -3.684943 -1.638404 -2.672338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533417 0.000000 3 C 2.560630 1.532418 0.000000 4 H 3.514752 2.187238 1.096409 0.000000 5 H 2.829045 2.182441 1.097335 1.771209 0.000000 6 H 2.828311 2.182744 1.097235 1.771482 1.769714 7 H 2.161896 1.099578 2.163013 2.506063 3.082880 8 H 2.160679 1.099721 2.162623 2.507097 2.527426 9 C 1.534072 2.567817 3.936978 4.749001 4.253668 10 H 2.170955 2.806813 4.229384 4.913025 4.442643 11 H 2.155938 2.787326 4.221960 4.902989 4.777943 12 C 2.545460 3.925754 5.105890 6.039776 5.259622 13 C 3.886069 5.122536 6.426913 7.294350 6.619160 14 C 4.578007 5.581848 6.984076 7.741901 7.383278 15 H 5.629396 6.622026 8.045200 8.787997 8.419334 16 H 4.370841 5.108865 6.584912 7.225688 7.075730 17 H 4.641228 5.681888 6.984566 7.769340 7.456635 18 H 4.677523 6.022194 7.235077 8.159485 7.326577 19 H 2.726365 4.185696 5.164651 6.160785 5.088774 20 H 1.099230 2.167998 2.803001 3.808232 3.168110 21 H 1.101019 2.159543 2.774584 3.784238 2.594356 22 H 2.830637 4.229719 5.256182 6.224232 5.519387 23 O 3.671180 4.924191 5.733072 6.682207 6.105980 24 C 4.763811 6.135890 6.896193 7.895628 7.137510 25 H 5.708737 7.006233 7.800466 8.757981 8.124075 26 H 5.121554 6.505512 7.050222 8.085258 7.182097 27 H 4.907870 6.368174 7.244624 8.265334 7.388401 28 Br 4.946801 5.855459 7.218877 7.936897 7.258912 6 7 8 9 10 6 H 0.000000 7 H 2.530336 0.000000 8 H 3.082884 1.756743 0.000000 9 C 4.265884 2.803328 2.783774 0.000000 10 H 4.795923 3.138810 2.571354 1.101385 0.000000 11 H 4.456320 2.572318 3.092709 1.099297 1.761471 12 C 5.267878 4.221502 4.209238 1.530294 2.161498 13 C 6.633604 5.275563 5.256072 2.559022 2.822808 14 C 7.141157 5.434394 5.745980 3.150502 3.445717 15 H 8.228246 6.471586 6.710616 4.170158 4.319882 16 H 6.830885 4.838860 5.176545 2.907447 3.043918 17 H 6.973201 5.440568 6.042628 3.417726 4.001210 18 H 7.393480 6.255252 6.174722 3.503640 3.760239 19 H 5.354262 4.723183 4.419566 2.177770 2.595735 20 H 2.625124 2.515337 3.071561 2.157103 3.071405 21 H 3.131512 3.067093 2.517693 2.161708 2.519782 22 H 5.161000 4.369706 4.782477 2.203196 3.141942 23 O 5.362073 4.889818 5.687886 3.392126 4.434395 24 C 6.515203 6.202118 6.845637 4.405136 5.351617 25 H 7.371359 6.943345 7.729790 5.243622 6.180605 26 H 6.576005 6.682728 7.272580 5.044721 6.000692 27 H 7.012731 6.534316 6.930337 4.326217 5.117700 28 Br 7.740968 6.144833 5.529517 3.612905 3.059191 11 12 13 14 15 11 H 0.000000 12 C 2.168287 0.000000 13 C 2.839859 1.447400 0.000000 14 C 2.866970 2.545012 1.508099 0.000000 15 H 3.914122 3.470928 2.169658 1.092504 0.000000 16 H 2.382033 2.867583 2.171198 1.093057 1.775631 17 H 2.990306 2.765744 2.106933 1.100176 1.788014 18 H 3.881277 2.138994 1.087197 2.185494 2.445192 19 H 3.079851 1.097292 2.112272 3.480823 4.276341 20 H 2.505897 2.756334 4.132019 4.733420 5.810949 21 H 3.064034 2.768853 4.141637 5.122670 6.111757 22 H 2.457073 1.236347 2.097545 2.758414 3.715379 23 O 3.344040 2.691665 3.329490 3.573755 4.445796 24 C 4.499289 3.310454 3.627743 3.997064 4.631380 25 H 5.162017 4.187632 4.237709 4.276474 4.744499 26 H 5.275540 3.974240 4.484633 5.044425 5.682974 27 H 4.567024 2.967184 2.995604 3.587181 4.080855 28 Br 4.048611 3.164790 2.344503 3.041487 3.131356 16 17 18 19 20 16 H 0.000000 17 H 1.771878 0.000000 18 H 3.078343 2.629676 0.000000 19 H 3.879478 3.738772 2.381008 0.000000 20 H 4.660916 4.540790 4.833370 2.979344 0.000000 21 H 5.044879 5.278088 4.761285 2.496525 1.758190 22 H 3.218944 2.464965 2.576240 1.881186 2.539824 23 O 4.067898 2.836600 3.633953 3.213643 2.964474 24 C 4.762918 3.265928 3.515624 3.579949 4.107496 25 H 5.081131 3.386754 4.071737 4.581338 5.027562 26 H 5.796978 4.369492 4.278356 3.978952 4.369061 27 H 4.497499 3.093006 2.613876 3.109763 4.470387 28 Br 3.149456 4.069063 2.630500 3.363419 5.615253 21 22 23 24 25 21 H 0.000000 22 H 3.221686 0.000000 23 O 4.165852 1.456318 0.000000 24 C 5.042235 2.213372 1.370840 0.000000 25 H 6.084481 3.097422 2.089343 1.117254 0.000000 26 H 5.235565 2.938595 2.102259 1.120024 1.773105 27 H 5.051975 2.198623 2.091018 1.122385 1.768007 28 Br 4.969893 4.248964 5.611332 5.915816 6.538787 26 27 28 26 H 0.000000 27 H 1.771748 0.000000 28 Br 6.674553 5.156305 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 -2.373279 -0.598992 0.267881 2 6 0 -3.260506 -1.621624 -0.452133 3 6 0 -4.658253 -1.749938 0.162800 4 1 0 -5.267845 -2.486735 -0.373520 5 1 0 -4.600656 -2.065456 1.212217 6 1 0 -5.191909 -0.791616 0.135352 7 1 0 -3.351216 -1.341386 -1.511525 8 1 0 -2.764302 -2.602948 -0.439081 9 6 0 -0.961708 -0.484856 -0.321879 10 1 0 -0.462717 -1.466189 -0.289588 11 1 0 -1.042687 -0.213869 -1.384170 12 6 0 -0.104160 0.544752 0.417254 13 6 0 1.256118 0.757771 -0.029101 14 6 0 1.501809 1.103924 -1.476228 15 1 0 2.558768 1.290147 -1.680493 16 1 0 1.146883 0.322814 -2.153479 17 1 0 0.925308 2.017318 -1.685383 18 1 0 1.873411 1.320893 0.666485 19 1 0 -0.150725 0.386024 1.502006 20 1 0 -2.850623 0.390852 0.242237 21 1 0 -2.298952 -0.874381 1.331309 22 1 0 -0.637322 1.635204 0.182296 23 8 0 -1.300959 2.886248 -0.157315 24 6 0 -0.604014 3.813535 0.573170 25 1 0 -0.283612 4.705844 -0.017916 26 1 0 -1.160118 4.234457 1.449543 27 1 0 0.349272 3.416039 1.012477 28 35 0 2.538305 -1.187269 0.234548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7634038 0.4073715 0.2853500 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 784.9367145704 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.001464 -0.000641 0.012587 Ang= -1.45 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 3.77D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1737 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1671 250. Error on total polarization charges = 0.01224 SCF Done: E(RB3LYP) = -2962.69824727 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040468 -0.000002436 0.000000332 2 6 -0.000004461 0.000001161 0.000010758 3 6 -0.000006174 0.000026176 0.000015967 4 1 0.000000932 0.000026943 0.000014606 5 1 -0.000000680 0.000019420 0.000013664 6 1 -0.000002424 0.000022910 0.000004634 7 1 -0.000005215 0.000020512 0.000006869 8 1 0.000003587 0.000014138 0.000029053 9 6 0.000018570 0.000023420 0.000003197 10 1 -0.000003912 -0.000056668 0.000066134 11 1 -0.000003131 -0.000000227 0.000004834 12 6 -0.000178058 -0.000135857 0.000091307 13 6 -0.000202727 0.000059287 -0.000060347 14 6 -0.000031855 0.000229895 -0.000085323 15 1 0.000012540 0.000036665 -0.000002650 16 1 0.000040587 -0.000037600 0.000075189 17 1 -0.000186701 -0.000066677 -0.000013469 18 1 -0.000096179 -0.000011870 0.000030766 19 1 -0.000011429 0.000054750 -0.000076139 20 1 -0.000013574 0.000001562 -0.000023632 21 1 -0.000004747 -0.000016749 0.000007736 22 1 0.000617615 -0.000084647 -0.000043732 23 8 -0.000140281 0.000138780 -0.000182758 24 6 0.000075452 0.000000741 0.000261545 25 1 0.000011106 -0.000061957 -0.000125634 26 1 -0.000012636 0.000008160 0.000084912 27 1 0.000052080 0.000036118 -0.000011653 28 35 0.000031250 -0.000245951 -0.000096164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617615 RMS 0.000103043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309710 RMS 0.000077729 Search for a saddle point. Step number 96 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 76 77 78 79 80 83 84 85 90 91 93 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04705 0.00003 0.00100 0.00148 0.00226 Eigenvalues --- 0.00238 0.00269 0.00288 0.00422 0.00813 Eigenvalues --- 0.01482 0.01640 0.02142 0.02691 0.02802 Eigenvalues --- 0.03217 0.03602 0.03746 0.03966 0.03992 Eigenvalues --- 0.04001 0.04057 0.04173 0.04512 0.04712 Eigenvalues --- 0.04720 0.04986 0.05846 0.06139 0.06639 Eigenvalues --- 0.06882 0.07051 0.07229 0.07307 0.07483 Eigenvalues --- 0.07603 0.08206 0.08611 0.09914 0.10868 Eigenvalues --- 0.11463 0.11831 0.12486 0.12697 0.13442 Eigenvalues --- 0.13554 0.13731 0.14443 0.15330 0.16120 Eigenvalues --- 0.16569 0.18042 0.19887 0.22506 0.22857 Eigenvalues --- 0.26799 0.27339 0.27498 0.27773 0.28401 Eigenvalues --- 0.29384 0.30924 0.31223 0.32104 0.32234 Eigenvalues --- 0.32409 0.32853 0.33227 0.33299 0.33326 Eigenvalues --- 0.33465 0.33514 0.33674 0.33699 0.34475 Eigenvalues --- 0.35183 0.37970 0.40720 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70819 0.46276 0.40584 -0.11962 -0.11147 A35 D61 D63 D52 R26 1 -0.08869 -0.07909 -0.07291 -0.06911 0.06400 RFO step: Lambda0=3.969311442D-10 Lambda=-5.70682837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03290941 RMS(Int)= 0.00088615 Iteration 2 RMS(Cart)= 0.00048034 RMS(Int)= 0.00004155 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 0.00002 0.00000 -0.00004 -0.00004 2.89770 R2 2.89898 0.00005 0.00000 0.00019 0.00019 2.89917 R3 2.07724 -0.00000 0.00000 -0.00024 -0.00024 2.07700 R4 2.08062 0.00001 0.00000 0.00008 0.00008 2.08070 R5 2.89585 0.00002 0.00000 0.00006 0.00006 2.89591 R6 2.07790 0.00001 0.00000 0.00006 0.00006 2.07796 R7 2.07817 -0.00001 0.00000 0.00003 0.00003 2.07820 R8 2.07191 0.00000 0.00000 0.00003 0.00003 2.07194 R9 2.07366 -0.00001 0.00000 -0.00000 -0.00000 2.07366 R10 2.07347 0.00001 0.00000 0.00002 0.00002 2.07350 R11 2.08132 0.00006 0.00000 0.00016 0.00016 2.08148 R12 2.07737 0.00000 0.00000 0.00008 0.00008 2.07745 R13 2.89184 0.00008 0.00000 -0.00001 -0.00001 2.89182 R14 2.73519 0.00031 0.00000 -0.00004 0.00003 2.73521 R15 2.07358 0.00000 0.00000 0.00002 0.00002 2.07360 R16 2.33636 0.00015 0.00000 0.00268 0.00268 2.33904 R17 2.84989 0.00001 0.00000 0.00013 0.00023 2.85013 R18 2.05450 -0.00004 0.00000 0.00005 0.00005 2.05455 R19 4.43047 0.00012 0.00000 0.00133 0.00133 4.43180 R20 2.06453 -0.00001 0.00000 -0.00003 -0.00003 2.06450 R21 2.06558 0.00007 0.00000 0.00009 0.00011 2.06568 R22 2.07903 -0.00004 0.00000 -0.00023 -0.00024 2.07879 R23 5.95161 0.00012 0.00000 0.01047 0.01046 5.96207 R24 5.84493 0.00014 0.00000 0.17198 0.17188 6.01681 R25 2.75204 0.00008 0.00000 -0.00230 -0.00230 2.74974 R26 2.59051 -0.00024 0.00000 0.00036 0.00041 2.59092 R27 2.11130 -0.00003 0.00000 -0.00003 -0.00003 2.11127 R28 2.11654 -0.00004 0.00000 -0.00032 -0.00032 2.11622 R29 2.12100 0.00003 0.00000 -0.00046 -0.00044 2.12056 A1 1.98395 0.00014 0.00000 0.00062 0.00062 1.98457 A2 1.91593 -0.00006 0.00000 0.00080 0.00080 1.91673 A3 1.90262 -0.00001 0.00000 0.00044 0.00044 1.90307 A4 1.90034 -0.00007 0.00000 -0.00312 -0.00312 1.89722 A5 1.90478 -0.00003 0.00000 0.00054 0.00054 1.90532 A6 1.85155 0.00002 0.00000 0.00074 0.00074 1.85229 A7 1.97704 -0.00005 0.00000 -0.00012 -0.00012 1.97692 A8 1.90726 0.00001 0.00000 -0.00037 -0.00037 1.90689 A9 1.90547 0.00003 0.00000 0.00083 0.00083 1.90630 A10 1.90997 -0.00001 0.00000 -0.00036 -0.00036 1.90962 A11 1.90930 0.00002 0.00000 0.00011 0.00011 1.90941 A12 1.85051 -0.00001 0.00000 -0.00008 -0.00008 1.85043 A13 1.94669 0.00002 0.00000 0.00015 0.00015 1.94684 A14 1.93902 0.00001 0.00000 0.00016 0.00016 1.93918 A15 1.93955 -0.00001 0.00000 -0.00024 -0.00024 1.93930 A16 1.87943 -0.00000 0.00000 0.00001 0.00001 1.87945 A17 1.87998 -0.00001 0.00000 -0.00003 -0.00003 1.87995 A18 1.87610 -0.00000 0.00000 -0.00006 -0.00006 1.87604 A19 1.91699 0.00006 0.00000 0.00151 0.00151 1.91850 A20 1.89870 0.00004 0.00000 -0.00108 -0.00109 1.89761 A21 1.96060 -0.00021 0.00000 -0.00164 -0.00164 1.95896 A22 1.85599 -0.00004 0.00000 -0.00017 -0.00017 1.85582 A23 1.90862 0.00015 0.00000 0.00228 0.00228 1.91090 A24 1.92002 0.00001 0.00000 -0.00083 -0.00084 1.91918 A25 2.06772 0.00023 0.00000 0.00174 0.00171 2.06942 A26 1.93518 0.00001 0.00000 0.00095 0.00096 1.93614 A27 1.83379 -0.00021 0.00000 -0.00442 -0.00442 1.82937 A28 1.94554 -0.00012 0.00000 -0.00022 -0.00022 1.94532 A29 1.78940 0.00004 0.00000 0.00258 0.00265 1.79205 A30 1.87251 0.00001 0.00000 -0.00120 -0.00124 1.87127 A31 2.07465 0.00005 0.00000 0.00169 0.00180 2.07645 A32 1.99603 0.00000 0.00000 -0.00015 -0.00020 1.99583 A33 1.93606 -0.00003 0.00000 -0.00086 -0.00092 1.93514 A34 1.98509 -0.00007 0.00000 -0.00138 -0.00140 1.98369 A35 1.78159 0.00005 0.00000 0.00136 0.00133 1.78291 A36 1.61806 -0.00002 0.00000 -0.00117 -0.00115 1.61690 A37 1.95643 -0.00002 0.00000 -0.00003 -0.00007 1.95637 A38 1.95802 -0.00007 0.00000 -0.00002 -0.00002 1.95800 A39 1.86253 0.00006 0.00000 -0.00008 0.00002 1.86255 A40 1.89664 0.00005 0.00000 0.00057 0.00059 1.89723 A41 1.90699 0.00001 0.00000 -0.00056 -0.00059 1.90641 A42 1.88110 -0.00002 0.00000 0.00008 0.00003 1.88113 A43 1.29676 0.00005 0.00000 -0.00275 -0.00275 1.29402 A44 1.88306 0.00014 0.00000 0.00050 0.00047 1.88353 A45 3.08693 -0.00028 0.00000 -0.00915 -0.00919 3.07774 A46 1.79789 -0.00005 0.00000 0.00278 0.00298 1.80087 A47 1.98682 0.00016 0.00000 0.00098 0.00089 1.98771 A48 2.00285 -0.00010 0.00000 -0.00095 -0.00091 2.00194 A49 1.98321 -0.00006 0.00000 0.00028 0.00040 1.98361 A50 1.82989 -0.00001 0.00000 -0.00056 -0.00056 1.82933 A51 1.81971 -0.00009 0.00000 -0.00030 -0.00029 1.81942 A52 1.82197 0.00009 0.00000 0.00051 0.00042 1.82240 A53 1.54773 0.00009 0.00000 -0.02803 -0.02804 1.51969 A54 0.76025 -0.00003 0.00000 -0.00155 -0.00153 0.75872 D1 3.12013 0.00007 0.00000 0.00483 0.00483 3.12496 D2 -1.02874 0.00003 0.00000 0.00401 0.00401 -1.02473 D3 0.98798 0.00005 0.00000 0.00417 0.00417 0.99215 D4 -1.03001 0.00002 0.00000 0.00181 0.00181 -1.02820 D5 1.10431 -0.00001 0.00000 0.00099 0.00099 1.10530 D6 3.12103 0.00000 0.00000 0.00115 0.00115 3.12218 D7 0.99117 0.00001 0.00000 0.00339 0.00339 0.99456 D8 3.12549 -0.00002 0.00000 0.00257 0.00257 3.12806 D9 -1.14097 -0.00001 0.00000 0.00273 0.00273 -1.13824 D10 -1.01503 -0.00004 0.00000 -0.01063 -0.01063 -1.02566 D11 1.00984 -0.00003 0.00000 -0.01061 -0.01061 0.99923 D12 3.13982 -0.00013 0.00000 -0.01350 -0.01350 3.12632 D13 3.12651 -0.00000 0.00000 -0.00978 -0.00978 3.11674 D14 -1.13180 0.00000 0.00000 -0.00976 -0.00976 -1.14156 D15 0.99817 -0.00010 0.00000 -0.01265 -0.01265 0.98553 D16 1.11273 0.00002 0.00000 -0.00924 -0.00924 1.10349 D17 3.13761 0.00003 0.00000 -0.00922 -0.00922 3.12838 D18 -1.01561 -0.00007 0.00000 -0.01211 -0.01211 -1.02772 D19 3.14081 -0.00003 0.00000 -0.00129 -0.00129 3.13952 D20 -1.04533 -0.00001 0.00000 -0.00106 -0.00106 -1.04639 D21 1.04272 -0.00002 0.00000 -0.00119 -0.00119 1.04152 D22 1.00800 0.00000 0.00000 -0.00046 -0.00046 1.00754 D23 3.10505 0.00001 0.00000 -0.00023 -0.00023 3.10482 D24 -1.09009 0.00001 0.00000 -0.00036 -0.00036 -1.09046 D25 -1.01236 0.00000 0.00000 -0.00023 -0.00023 -1.01259 D26 1.08468 0.00001 0.00000 -0.00000 -0.00000 1.08468 D27 -3.11046 0.00001 0.00000 -0.00013 -0.00013 -3.11059 D28 3.13952 0.00008 0.00000 0.02108 0.02105 -3.12262 D29 0.85784 0.00001 0.00000 0.01872 0.01871 0.87655 D30 -1.15972 0.00011 0.00000 0.02211 0.02214 -1.13758 D31 1.00643 0.00004 0.00000 0.01864 0.01862 1.02505 D32 -1.27525 -0.00003 0.00000 0.01629 0.01628 -1.25897 D33 2.99038 0.00007 0.00000 0.01968 0.01971 3.01009 D34 -1.02585 -0.00001 0.00000 0.01800 0.01798 -1.00787 D35 2.97566 -0.00008 0.00000 0.01565 0.01564 2.99130 D36 0.95810 0.00002 0.00000 0.01904 0.01907 0.97717 D37 0.94980 -0.00006 0.00000 -0.00591 -0.00594 0.94387 D38 -2.90803 -0.00011 0.00000 -0.00629 -0.00628 -2.91431 D39 -1.10648 -0.00014 0.00000 -0.00826 -0.00828 -1.11476 D40 -3.05639 0.00007 0.00000 -0.00300 -0.00304 -3.05943 D41 -0.63104 0.00002 0.00000 -0.00339 -0.00338 -0.63442 D42 1.17051 -0.00002 0.00000 -0.00535 -0.00538 1.16513 D43 -1.05822 0.00005 0.00000 -0.00311 -0.00316 -1.06138 D44 1.36713 0.00000 0.00000 -0.00349 -0.00350 1.36363 D45 -3.11450 -0.00003 0.00000 -0.00546 -0.00550 -3.12000 D46 -0.34760 -0.00014 0.00000 -0.04260 -0.04261 -0.39022 D47 1.82429 0.00005 0.00000 -0.04140 -0.04143 1.78286 D48 -2.40804 -0.00006 0.00000 -0.04093 -0.04096 -2.44900 D49 3.09085 -0.00006 0.00000 0.00291 0.00292 3.09377 D50 -1.05269 -0.00007 0.00000 0.00362 0.00363 -1.04907 D51 1.00375 -0.00009 0.00000 0.00366 0.00366 1.00741 D52 0.66126 -0.00003 0.00000 0.00282 0.00281 0.66407 D53 2.80091 -0.00005 0.00000 0.00353 0.00351 2.80442 D54 -1.42584 -0.00007 0.00000 0.00357 0.00355 -1.42228 D55 -1.05694 -0.00002 0.00000 0.00388 0.00387 -1.05307 D56 1.08271 -0.00003 0.00000 0.00459 0.00458 1.08729 D57 3.13915 -0.00006 0.00000 0.00463 0.00462 -3.13942 D58 1.80287 0.00006 0.00000 0.00137 0.00147 1.80433 D59 -0.42454 -0.00002 0.00000 -0.00107 -0.00106 -0.42559 D60 -2.43124 0.00004 0.00000 0.00046 0.00049 -2.43075 D61 -0.73133 0.00003 0.00000 -0.00131 -0.00131 -0.73263 D62 1.44182 -0.00002 0.00000 -0.00095 -0.00098 1.44085 D63 -2.77670 0.00001 0.00000 -0.00126 -0.00133 -2.77803 D64 0.36348 -0.00012 0.00000 -0.02602 -0.02609 0.33738 D65 -1.75532 -0.00013 0.00000 -0.02563 -0.02569 -1.78101 D66 2.46986 -0.00018 0.00000 -0.02605 -0.02609 2.44377 D67 0.61537 -0.00000 0.00000 0.00202 0.00202 0.61739 D68 -2.61101 0.00013 0.00000 -0.00134 -0.00141 -2.61242 D69 -2.87064 -0.00013 0.00000 -0.00717 -0.00724 -2.87789 D70 2.29100 -0.00004 0.00000 -0.00865 -0.00872 2.28228 D71 -1.88369 -0.00001 0.00000 -0.00937 -0.00948 -1.89318 D72 0.21125 -0.00000 0.00000 -0.00920 -0.00930 0.20195 D73 0.75543 0.00008 0.00000 -0.01223 -0.01239 0.74304 D74 -1.41743 -0.00003 0.00000 -0.01342 -0.01354 -1.43097 D75 2.95003 -0.00001 0.00000 -0.01288 -0.01298 2.93705 Item Value Threshold Converged? Maximum Force 0.000310 0.000015 NO RMS Force 0.000078 0.000010 NO Maximum Displacement 0.163793 0.000060 NO RMS Displacement 0.033005 0.000040 NO Predicted change in Energy=-2.976585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038044 0.128863 0.137392 2 6 0 0.070418 -0.294825 1.607097 3 6 0 1.503937 -0.247146 2.146683 4 1 0 1.548591 -0.552989 3.198639 5 1 0 2.162927 -0.914659 1.577208 6 1 0 1.919530 0.765860 2.075606 7 1 0 -0.572487 0.353546 2.219823 8 1 0 -0.329030 -1.313128 1.720788 9 6 0 -1.465892 0.062676 -0.419887 10 1 0 -1.856117 -0.963545 -0.331401 11 1 0 -2.116556 0.695366 0.200505 12 6 0 -1.538892 0.512384 -1.880780 13 6 0 -2.828911 0.526536 -2.537025 14 6 0 -3.964406 1.287688 -1.899814 15 1 0 -4.869455 1.263527 -2.511233 16 1 0 -4.205176 0.911227 -0.902216 17 1 0 -3.626784 2.329223 -1.793382 18 1 0 -2.781073 0.637957 -3.617464 19 1 0 -0.785172 -0.004381 -2.488179 20 1 0 0.340507 1.153557 0.016029 21 1 0 0.617544 -0.513441 -0.470872 22 1 0 -1.232270 1.711364 -1.858550 23 8 0 -0.896655 3.122503 -1.742925 24 6 0 -0.794929 3.527712 -3.048780 25 1 0 -1.367594 4.458877 -3.279448 26 1 0 0.249253 3.741203 -3.392560 27 1 0 -1.183141 2.775235 -3.785186 28 35 0 -3.712090 -1.640567 -2.690843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533397 0.000000 3 C 2.560534 1.532450 0.000000 4 H 3.514763 2.187384 1.096423 0.000000 5 H 2.829536 2.182585 1.097335 1.771229 0.000000 6 H 2.827460 2.182606 1.097247 1.771486 1.769685 7 H 2.161626 1.099611 2.162802 2.505765 3.082821 8 H 2.161285 1.099738 2.162746 2.507452 2.527695 9 C 1.534175 2.568408 3.937405 4.749725 4.255808 10 H 2.172214 2.813627 4.236046 4.921562 4.449481 11 H 2.155255 2.782415 4.217097 4.896989 4.775087 12 C 2.544142 3.925144 5.104523 6.038880 5.262850 13 C 3.885819 5.123913 6.427229 7.295597 6.627397 14 C 4.572680 5.575175 6.973710 7.731458 7.381342 15 H 5.625408 6.617511 8.037315 8.780301 8.421059 16 H 4.365532 5.102148 6.575072 7.215731 7.073480 17 H 4.631257 5.667292 6.963196 7.746737 7.443413 18 H 4.677855 6.024709 7.236719 8.162328 7.337463 19 H 2.733054 4.193767 5.175027 6.171493 5.103652 20 H 1.099103 2.168468 2.802717 3.807988 3.167966 21 H 1.101061 2.159882 2.776364 3.785990 2.596885 22 H 2.813231 4.210997 5.231107 6.199648 5.497980 23 O 3.637951 4.882213 5.678594 6.626275 6.056649 24 C 4.719825 6.085869 6.821083 7.821410 7.062813 25 H 5.673758 6.967344 7.735324 8.694167 8.057702 26 H 5.058864 6.427913 6.940056 7.973222 7.073739 27 H 4.868383 6.330355 7.179293 8.204465 7.318931 28 Br 4.962702 5.881384 7.249153 7.971424 7.297878 6 7 8 9 10 6 H 0.000000 7 H 2.530010 0.000000 8 H 3.082873 1.756732 0.000000 9 C 4.264157 2.801936 2.787074 0.000000 10 H 4.800003 3.145024 2.581798 1.101470 0.000000 11 H 4.450951 2.564885 3.088779 1.099338 1.761459 12 C 5.260982 4.215936 4.215158 1.530286 2.163232 13 C 6.624299 5.267730 5.269036 2.560324 2.833981 14 C 7.120180 5.417485 5.752300 3.151731 3.460181 15 H 8.208355 6.455609 6.720462 4.171332 4.334943 16 H 6.811797 4.822298 5.181931 2.907981 3.059196 17 H 6.940805 5.416443 6.040803 3.419529 4.014347 18 H 7.383974 6.247612 6.190007 3.505017 3.770751 19 H 5.360674 4.726376 4.431286 2.178465 2.592029 20 H 2.624020 2.516005 3.072298 2.154790 3.070502 21 H 3.133102 3.067194 2.517712 2.162225 2.518143 22 H 5.128879 4.348805 4.772321 2.200568 3.142691 23 O 5.297720 4.845160 5.656353 3.381864 4.428178 24 C 6.423040 6.154916 6.811723 4.400880 5.355526 25 H 7.288358 6.908539 7.706946 5.245315 6.191308 26 H 6.445411 6.606839 7.212974 5.030911 5.994825 27 H 6.929144 6.503661 6.910859 4.331647 5.134200 28 Br 7.760482 6.160214 5.569094 3.619901 3.077331 11 12 13 14 15 11 H 0.000000 12 C 2.167701 0.000000 13 C 2.833730 1.447413 0.000000 14 C 2.859499 2.546483 1.508224 0.000000 15 H 3.905737 3.471935 2.169710 1.092489 0.000000 16 H 2.371692 2.868053 2.171334 1.093113 1.776040 17 H 2.987619 2.769086 2.106961 1.100051 1.787526 18 H 3.875792 2.138890 1.087222 2.184662 2.444673 19 H 3.080788 1.097303 2.112138 3.481830 4.276621 20 H 2.506217 2.746112 4.117821 4.713886 5.791619 21 H 3.063864 2.773153 4.150734 5.126423 6.117831 22 H 2.460471 1.237766 2.100811 2.765098 3.722320 23 O 3.340071 2.691504 3.332155 3.578024 4.453003 24 C 4.508518 3.318118 3.661425 4.047642 4.692254 25 H 5.180254 4.190516 4.260275 4.324726 4.802442 26 H 5.271081 3.988510 4.532231 5.099308 5.754719 27 H 4.591607 2.978895 3.053377 3.674623 4.182957 28 Br 4.045022 3.164520 2.345208 3.043693 3.131376 16 17 18 19 20 16 H 0.000000 17 H 1.771843 0.000000 18 H 3.078200 2.627334 0.000000 19 H 3.879438 3.742086 2.381491 0.000000 20 H 4.643826 4.516144 4.817922 2.979771 0.000000 21 H 5.047213 5.276751 4.772563 2.509240 1.758609 22 H 3.223812 2.473802 2.577745 1.881518 2.509745 23 O 4.067290 2.843492 3.638392 3.216401 2.915688 24 C 4.804530 3.321415 3.552302 3.576318 4.039664 25 H 5.127272 3.442057 4.087983 4.570120 4.970203 26 H 5.835453 4.424333 4.343223 3.989654 4.280505 27 H 4.573701 3.183960 2.673850 3.093036 4.404609 28 Br 3.154992 4.070866 2.630037 3.359319 5.617635 21 22 23 24 25 21 H 0.000000 22 H 3.208928 0.000000 23 O 4.138962 1.455102 0.000000 24 C 4.997160 2.215183 1.371058 0.000000 25 H 6.045893 3.096142 2.090115 1.117238 0.000000 26 H 5.174350 2.944205 2.101711 1.119857 1.772582 27 H 5.004252 2.201400 2.091291 1.122151 1.767610 28 Br 4.994439 4.251783 5.613561 5.945507 6.560971 26 27 28 26 H 0.000000 27 H 1.771723 0.000000 28 Br 6.719233 5.205044 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 -2.358713 -0.633120 0.271049 2 6 0 -3.239624 -1.661628 -0.448308 3 6 0 -4.641622 -1.787146 0.157537 4 1 0 -5.247220 -2.527288 -0.378733 5 1 0 -4.591414 -2.096406 1.209194 6 1 0 -5.175356 -0.829170 0.120659 7 1 0 -3.323431 -1.387947 -1.510014 8 1 0 -2.742864 -2.642524 -0.426000 9 6 0 -0.944880 -0.515965 -0.312940 10 1 0 -0.437067 -1.492231 -0.265344 11 1 0 -1.023540 -0.260108 -1.379193 12 6 0 -0.102512 0.533660 0.415401 13 6 0 1.250071 0.773709 -0.040561 14 6 0 1.482535 1.112351 -1.491774 15 1 0 2.534700 1.317639 -1.702340 16 1 0 1.139484 0.318909 -2.160848 17 1 0 0.887857 2.012726 -1.705771 18 1 0 1.857793 1.357485 0.646412 19 1 0 -0.138858 0.380816 1.501398 20 1 0 -2.837064 0.355852 0.237239 21 1 0 -2.288635 -0.902728 1.336288 22 1 0 -0.664361 1.610713 0.178028 23 8 0 -1.362782 2.837182 -0.175954 24 6 0 -0.733350 3.786741 0.586904 25 1 0 -0.419646 4.692775 0.013393 26 1 0 -1.343828 4.183621 1.437716 27 1 0 0.213011 3.423040 1.067890 28 35 0 2.578036 -1.138979 0.238966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7740848 0.4026452 0.2848190 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 784.5009470050 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999957 0.000901 0.000383 -0.009261 Ang= 1.07 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 176. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1097 246. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2152 2151. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69827024 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002198 0.000009273 0.000006181 2 6 -0.000001877 0.000011606 0.000005209 3 6 -0.000002204 0.000013799 0.000007375 4 1 -0.000003390 0.000017343 0.000007918 5 1 -0.000000650 0.000013323 0.000010004 6 1 -0.000003974 0.000014350 0.000004266 7 1 -0.000003222 0.000011387 0.000001813 8 1 -0.000000021 0.000010096 0.000007950 9 6 -0.000007310 0.000013000 -0.000001577 10 1 0.000002102 0.000003623 0.000000195 11 1 -0.000003276 0.000003074 -0.000001434 12 6 0.000017013 -0.000001477 0.000016573 13 6 -0.000043815 0.000012996 0.000021186 14 6 0.000059167 0.000034335 -0.000008498 15 1 0.000004387 -0.000004803 0.000004017 16 1 -0.000005420 -0.000009333 0.000011941 17 1 -0.000020164 -0.000063397 -0.000022545 18 1 0.000015198 -0.000016190 -0.000006091 19 1 -0.000005907 -0.000001522 -0.000004848 20 1 -0.000010874 0.000006131 -0.000003918 21 1 0.000000769 0.000004176 0.000007363 22 1 -0.000021871 0.000014843 -0.000022103 23 8 0.000022401 -0.000024678 0.000022474 24 6 -0.000017452 -0.000018918 -0.000032129 25 1 0.000001499 -0.000008930 -0.000017396 26 1 -0.000002680 -0.000010795 -0.000009752 27 1 0.000027922 0.000015594 -0.000001111 28 35 0.000005848 -0.000048906 -0.000003063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063397 RMS 0.000017083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048780 RMS 0.000009666 Search for a saddle point. Step number 97 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 76 77 78 79 80 83 84 85 90 91 93 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04649 0.00006 0.00096 0.00169 0.00201 Eigenvalues --- 0.00230 0.00267 0.00300 0.00470 0.00828 Eigenvalues --- 0.01475 0.01629 0.02124 0.02665 0.02801 Eigenvalues --- 0.03221 0.03594 0.03704 0.03965 0.03990 Eigenvalues --- 0.03999 0.04054 0.04163 0.04494 0.04712 Eigenvalues --- 0.04720 0.04973 0.05836 0.06133 0.06582 Eigenvalues --- 0.06886 0.07051 0.07225 0.07307 0.07482 Eigenvalues --- 0.07592 0.08208 0.08620 0.09914 0.10863 Eigenvalues --- 0.11453 0.11825 0.12486 0.12684 0.13440 Eigenvalues --- 0.13553 0.13714 0.14425 0.15283 0.16120 Eigenvalues --- 0.16567 0.18039 0.19884 0.22480 0.22833 Eigenvalues --- 0.26795 0.27341 0.27500 0.27773 0.28400 Eigenvalues --- 0.29381 0.30922 0.31210 0.32103 0.32233 Eigenvalues --- 0.32408 0.32853 0.33227 0.33299 0.33326 Eigenvalues --- 0.33464 0.33514 0.33657 0.33698 0.34475 Eigenvalues --- 0.35182 0.37914 0.40634 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70643 -0.46113 -0.40644 0.11916 0.11300 A35 D61 D63 D52 R23 1 0.08754 0.07990 0.07473 0.06663 -0.06484 RFO step: Lambda0=6.524248173D-09 Lambda=-6.58407238D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319397 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 -0.00000 0.00000 -0.00002 -0.00002 2.89768 R2 2.89917 -0.00001 0.00000 -0.00004 -0.00004 2.89913 R3 2.07700 -0.00000 0.00000 -0.00003 -0.00003 2.07697 R4 2.08070 -0.00000 0.00000 0.00001 0.00001 2.08071 R5 2.89591 -0.00000 0.00000 -0.00001 -0.00001 2.89590 R6 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07797 R7 2.07820 0.00000 0.00000 0.00001 0.00001 2.07821 R8 2.07194 -0.00000 0.00000 0.00000 0.00000 2.07194 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07744 R13 2.89182 -0.00002 0.00000 -0.00004 -0.00004 2.89178 R14 2.73521 -0.00002 0.00000 0.00005 0.00005 2.73526 R15 2.07360 -0.00000 0.00000 -0.00001 -0.00001 2.07359 R16 2.33904 -0.00000 0.00000 -0.00016 -0.00016 2.33888 R17 2.85013 -0.00004 0.00000 -0.00016 -0.00016 2.84997 R18 2.05455 0.00000 0.00000 0.00004 0.00004 2.05459 R19 4.43180 0.00003 0.00000 -0.00038 -0.00038 4.43143 R20 2.06450 -0.00001 0.00000 -0.00001 -0.00001 2.06449 R21 2.06568 0.00001 0.00000 0.00004 0.00004 2.06572 R22 2.07879 -0.00005 0.00000 -0.00020 -0.00020 2.07859 R23 5.96207 0.00001 0.00000 0.00121 0.00121 5.96329 R24 6.01681 0.00001 0.00000 0.02178 0.02178 6.03859 R25 2.74974 -0.00001 0.00000 0.00005 0.00005 2.74979 R26 2.59092 0.00002 0.00000 0.00012 0.00012 2.59104 R27 2.11127 -0.00000 0.00000 0.00003 0.00003 2.11130 R28 2.11622 -0.00000 0.00000 -0.00001 -0.00001 2.11622 R29 2.12056 -0.00002 0.00000 -0.00016 -0.00016 2.12040 A1 1.98457 0.00000 0.00000 -0.00004 -0.00004 1.98452 A2 1.91673 0.00001 0.00000 0.00024 0.00024 1.91697 A3 1.90307 -0.00000 0.00000 -0.00001 -0.00001 1.90305 A4 1.89722 -0.00001 0.00000 -0.00026 -0.00026 1.89696 A5 1.90532 0.00000 0.00000 0.00002 0.00002 1.90533 A6 1.85229 0.00000 0.00000 0.00007 0.00007 1.85235 A7 1.97692 -0.00000 0.00000 0.00006 0.00006 1.97698 A8 1.90689 0.00000 0.00000 0.00000 0.00000 1.90689 A9 1.90630 -0.00000 0.00000 -0.00003 -0.00003 1.90627 A10 1.90962 0.00000 0.00000 0.00002 0.00002 1.90963 A11 1.90941 -0.00000 0.00000 -0.00004 -0.00004 1.90937 A12 1.85043 0.00000 0.00000 -0.00001 -0.00001 1.85042 A13 1.94684 -0.00000 0.00000 -0.00001 -0.00001 1.94684 A14 1.93918 -0.00000 0.00000 -0.00001 -0.00001 1.93917 A15 1.93930 -0.00000 0.00000 0.00001 0.00001 1.93932 A16 1.87945 0.00000 0.00000 -0.00001 -0.00001 1.87944 A17 1.87995 0.00000 0.00000 0.00001 0.00001 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91850 0.00001 0.00000 0.00009 0.00009 1.91859 A20 1.89761 -0.00000 0.00000 -0.00009 -0.00009 1.89752 A21 1.95896 -0.00001 0.00000 -0.00004 -0.00004 1.95892 A22 1.85582 -0.00000 0.00000 0.00001 0.00001 1.85583 A23 1.91090 -0.00000 0.00000 0.00004 0.00004 1.91094 A24 1.91918 0.00000 0.00000 -0.00001 -0.00001 1.91917 A25 2.06942 -0.00002 0.00000 -0.00017 -0.00017 2.06925 A26 1.93614 0.00002 0.00000 0.00011 0.00011 1.93625 A27 1.82937 -0.00001 0.00000 -0.00011 -0.00011 1.82926 A28 1.94532 -0.00000 0.00000 -0.00009 -0.00009 1.94522 A29 1.79205 0.00003 0.00000 0.00055 0.00055 1.79261 A30 1.87127 -0.00001 0.00000 -0.00027 -0.00027 1.87099 A31 2.07645 -0.00002 0.00000 -0.00012 -0.00012 2.07633 A32 1.99583 -0.00000 0.00000 -0.00019 -0.00019 1.99563 A33 1.93514 0.00000 0.00000 0.00007 0.00007 1.93521 A34 1.98369 0.00001 0.00000 0.00012 0.00012 1.98381 A35 1.78291 0.00001 0.00000 0.00023 0.00023 1.78315 A36 1.61690 -0.00000 0.00000 -0.00002 -0.00002 1.61689 A37 1.95637 0.00000 0.00000 0.00013 0.00013 1.95650 A38 1.95800 0.00000 0.00000 0.00004 0.00004 1.95803 A39 1.86255 -0.00000 0.00000 -0.00003 -0.00003 1.86252 A40 1.89723 -0.00000 0.00000 -0.00004 -0.00004 1.89719 A41 1.90641 0.00000 0.00000 -0.00011 -0.00011 1.90629 A42 1.88113 0.00000 0.00000 0.00001 0.00001 1.88115 A43 1.29402 0.00000 0.00000 -0.00052 -0.00052 1.29350 A44 1.88353 0.00003 0.00000 0.00009 0.00008 1.88361 A45 3.07774 -0.00002 0.00000 -0.00047 -0.00048 3.07727 A46 1.80087 -0.00000 0.00000 0.00043 0.00044 1.80130 A47 1.98771 -0.00000 0.00000 0.00012 0.00012 1.98782 A48 2.00194 0.00000 0.00000 -0.00009 -0.00009 2.00185 A49 1.98361 0.00000 0.00000 0.00019 0.00020 1.98380 A50 1.82933 -0.00000 0.00000 -0.00012 -0.00012 1.82921 A51 1.81942 0.00000 0.00000 0.00005 0.00005 1.81947 A52 1.82240 -0.00001 0.00000 -0.00018 -0.00018 1.82222 A53 1.51969 0.00000 0.00000 -0.00246 -0.00245 1.51724 A54 0.75872 -0.00001 0.00000 -0.00020 -0.00020 0.75853 D1 3.12496 0.00000 0.00000 -0.00019 -0.00019 3.12476 D2 -1.02473 0.00000 0.00000 -0.00013 -0.00013 -1.02486 D3 0.99215 0.00000 0.00000 -0.00017 -0.00017 0.99199 D4 -1.02820 -0.00000 0.00000 -0.00038 -0.00038 -1.02858 D5 1.10530 -0.00000 0.00000 -0.00032 -0.00032 1.10498 D6 3.12218 -0.00000 0.00000 -0.00035 -0.00035 3.12183 D7 0.99456 -0.00000 0.00000 -0.00018 -0.00018 0.99439 D8 3.12806 0.00000 0.00000 -0.00012 -0.00012 3.12795 D9 -1.13824 0.00000 0.00000 -0.00015 -0.00015 -1.13839 D10 -1.02566 0.00000 0.00000 -0.00057 -0.00057 -1.02623 D11 0.99923 0.00000 0.00000 -0.00056 -0.00056 0.99867 D12 3.12632 0.00000 0.00000 -0.00065 -0.00065 3.12566 D13 3.11674 -0.00000 0.00000 -0.00066 -0.00066 3.11608 D14 -1.14156 0.00000 0.00000 -0.00065 -0.00065 -1.14221 D15 0.98553 -0.00000 0.00000 -0.00074 -0.00074 0.98478 D16 1.10349 -0.00000 0.00000 -0.00060 -0.00060 1.10289 D17 3.12838 0.00000 0.00000 -0.00059 -0.00059 3.12779 D18 -1.02772 0.00000 0.00000 -0.00069 -0.00069 -1.02840 D19 3.13952 0.00000 0.00000 0.00010 0.00010 3.13962 D20 -1.04639 0.00000 0.00000 0.00008 0.00008 -1.04631 D21 1.04152 0.00000 0.00000 0.00008 0.00008 1.04160 D22 1.00754 0.00000 0.00000 0.00004 0.00004 1.00759 D23 3.10482 0.00000 0.00000 0.00002 0.00002 3.10484 D24 -1.09046 0.00000 0.00000 0.00003 0.00003 -1.09043 D25 -1.01259 -0.00000 0.00000 0.00007 0.00007 -1.01252 D26 1.08468 -0.00000 0.00000 0.00005 0.00005 1.08473 D27 -3.11059 -0.00000 0.00000 0.00005 0.00005 -3.11054 D28 -3.12262 -0.00000 0.00000 0.00088 0.00088 -3.12173 D29 0.87655 0.00001 0.00000 0.00108 0.00108 0.87764 D30 -1.13758 0.00001 0.00000 0.00141 0.00141 -1.13617 D31 1.02505 -0.00000 0.00000 0.00076 0.00076 1.02581 D32 -1.25897 0.00000 0.00000 0.00096 0.00096 -1.25801 D33 3.01009 0.00001 0.00000 0.00129 0.00129 3.01138 D34 -1.00787 -0.00000 0.00000 0.00074 0.00074 -1.00713 D35 2.99130 0.00000 0.00000 0.00094 0.00094 2.99223 D36 0.97717 0.00001 0.00000 0.00127 0.00127 0.97843 D37 0.94387 -0.00000 0.00000 -0.00052 -0.00052 0.94335 D38 -2.91431 -0.00001 0.00000 -0.00073 -0.00073 -2.91504 D39 -1.11476 -0.00001 0.00000 -0.00081 -0.00081 -1.11556 D40 -3.05943 0.00000 0.00000 -0.00063 -0.00063 -3.06006 D41 -0.63442 -0.00000 0.00000 -0.00084 -0.00084 -0.63526 D42 1.16513 -0.00000 0.00000 -0.00092 -0.00092 1.16421 D43 -1.06138 0.00000 0.00000 -0.00069 -0.00069 -1.06207 D44 1.36363 0.00000 0.00000 -0.00090 -0.00090 1.36273 D45 -3.12000 -0.00000 0.00000 -0.00098 -0.00098 -3.12098 D46 -0.39022 0.00001 0.00000 0.02296 0.02296 -0.36726 D47 1.78286 -0.00000 0.00000 0.02298 0.02298 1.80584 D48 -2.44900 -0.00000 0.00000 0.02302 0.02302 -2.42598 D49 3.09377 -0.00001 0.00000 0.00046 0.00046 3.09422 D50 -1.04907 -0.00001 0.00000 0.00053 0.00053 -1.04854 D51 1.00741 -0.00001 0.00000 0.00054 0.00054 1.00796 D52 0.66407 0.00000 0.00000 0.00079 0.00079 0.66486 D53 2.80442 -0.00000 0.00000 0.00086 0.00086 2.80528 D54 -1.42228 0.00000 0.00000 0.00087 0.00087 -1.42141 D55 -1.05307 -0.00000 0.00000 0.00066 0.00066 -1.05241 D56 1.08729 -0.00001 0.00000 0.00073 0.00073 1.08802 D57 -3.13942 -0.00001 0.00000 0.00075 0.00075 -3.13867 D58 1.80433 -0.00002 0.00000 -0.00013 -0.00013 1.80420 D59 -0.42559 -0.00000 0.00000 -0.00018 -0.00018 -0.42577 D60 -2.43075 -0.00002 0.00000 -0.00033 -0.00033 -2.43109 D61 -0.73263 0.00000 0.00000 -0.00017 -0.00017 -0.73280 D62 1.44085 0.00000 0.00000 -0.00001 -0.00001 1.44083 D63 -2.77803 0.00000 0.00000 -0.00016 -0.00016 -2.77820 D64 0.33738 -0.00001 0.00000 -0.00341 -0.00341 0.33397 D65 -1.78101 -0.00001 0.00000 -0.00348 -0.00348 -1.78449 D66 2.44377 -0.00001 0.00000 -0.00337 -0.00338 2.44039 D67 0.61739 -0.00001 0.00000 0.00029 0.00029 0.61768 D68 -2.61242 0.00001 0.00000 0.00049 0.00049 -2.61193 D69 -2.87789 0.00001 0.00000 -0.02728 -0.02728 -2.90517 D70 2.28228 -0.00001 0.00000 -0.00226 -0.00227 2.28001 D71 -1.89318 -0.00000 0.00000 -0.00241 -0.00241 -1.89558 D72 0.20195 -0.00001 0.00000 -0.00256 -0.00257 0.19938 D73 0.74304 -0.00001 0.00000 -0.00109 -0.00109 0.74195 D74 -1.43097 -0.00001 0.00000 -0.00139 -0.00139 -1.43236 D75 2.93705 -0.00001 0.00000 -0.00121 -0.00121 2.93584 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.018109 0.000060 NO RMS Displacement 0.003197 0.000040 NO Predicted change in Energy=-3.264529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038985 0.129608 0.136144 2 6 0 0.070324 -0.293670 1.605894 3 6 0 1.503952 -0.244706 2.145064 4 1 0 1.549161 -0.550389 3.197044 5 1 0 2.163333 -0.911743 1.575483 6 1 0 1.918677 0.768636 2.073739 7 1 0 -0.572964 0.354255 2.218692 8 1 0 -0.328216 -1.312298 1.719902 9 6 0 -1.466923 0.061830 -0.420650 10 1 0 -1.855931 -0.964872 -0.332400 11 1 0 -2.118075 0.693542 0.200223 12 6 0 -1.540953 0.512034 -1.881317 13 6 0 -2.831488 0.525805 -2.536612 14 6 0 -3.966877 1.285650 -1.897851 15 1 0 -4.872619 1.261111 -2.508216 16 1 0 -4.206254 0.908563 -0.900134 17 1 0 -3.630048 2.327324 -1.791374 18 1 0 -2.784321 0.638346 -3.616986 19 1 0 -0.787540 -0.004282 -2.489471 20 1 0 0.338247 1.154707 0.014246 21 1 0 0.617079 -0.512169 -0.472170 22 1 0 -1.234219 1.710892 -1.858773 23 8 0 -0.896557 3.121435 -1.741548 24 6 0 -0.789262 3.527389 -3.046792 25 1 0 -1.361263 4.458443 -3.279615 26 1 0 0.256347 3.741607 -3.385739 27 1 0 -1.173558 2.775202 -3.785413 28 35 0 -3.713032 -1.641627 -2.692143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533387 0.000000 3 C 2.560570 1.532446 0.000000 4 H 3.514784 2.187377 1.096425 0.000000 5 H 2.829543 2.182573 1.097336 1.771227 0.000000 6 H 2.827555 2.182610 1.097245 1.771492 1.769686 7 H 2.161621 1.099612 2.162811 2.505786 3.082822 8 H 2.161258 1.099743 2.162719 2.507389 2.527671 9 C 1.534152 2.568344 3.937378 4.749661 4.255720 10 H 2.172260 2.813886 4.236187 4.921729 4.449418 11 H 2.155167 2.782012 4.216846 4.896622 4.774802 12 C 2.544074 3.925050 5.104493 6.038816 5.262922 13 C 3.885702 5.123711 6.427116 7.295416 6.627527 14 C 4.571861 5.574000 6.972598 7.730179 7.380520 15 H 5.624675 6.616338 8.036240 8.778996 8.420363 16 H 4.364262 5.100457 6.573409 7.213890 7.072046 17 H 4.630446 5.666022 6.961957 7.745305 7.442483 18 H 4.677785 6.024627 7.236731 8.162300 7.337833 19 H 2.733517 4.194245 5.175679 6.172103 5.104409 20 H 1.099086 2.168622 2.803143 3.808394 3.168378 21 H 1.101064 2.159868 2.776327 3.785943 2.596814 22 H 2.812248 4.209990 5.229976 6.198538 5.496880 23 O 3.634858 4.878850 5.674425 6.622199 6.052450 24 C 4.715815 6.081683 6.814902 7.815495 7.056142 25 H 5.670506 6.964210 7.730213 8.689422 8.051934 26 H 5.053456 6.421407 6.930872 7.964020 7.064275 27 H 4.864673 6.327038 7.173525 8.199235 7.312155 28 Br 4.963376 5.882507 7.250302 7.972703 7.299112 6 7 8 9 10 6 H 0.000000 7 H 2.530020 0.000000 8 H 3.082859 1.756727 0.000000 9 C 4.264251 2.801928 2.786905 0.000000 10 H 4.800231 3.145500 2.581968 1.101468 0.000000 11 H 4.450962 2.564508 3.088108 1.099336 1.761460 12 C 5.260927 4.215682 4.215175 1.530266 2.163240 13 C 6.624076 5.267189 5.269052 2.560197 2.834146 14 C 7.119029 5.415910 5.751289 3.151131 3.459997 15 H 8.207225 6.453920 6.719450 4.170728 4.334695 16 H 6.810160 4.820284 5.180347 2.907025 3.058774 17 H 6.939522 5.414740 6.039703 3.419132 4.014306 18 H 7.383733 6.247075 6.190301 3.504921 3.771037 19 H 5.361334 4.726668 4.431783 2.178521 2.591746 20 H 2.624561 2.516071 3.072385 2.154566 3.070373 21 H 3.133093 3.067186 2.517730 2.162219 2.517986 22 H 5.127694 4.347809 4.771523 2.200399 3.142619 23 O 5.293167 4.842056 5.653551 3.381017 4.427641 24 C 6.415877 6.151495 6.808561 4.400675 5.355942 25 H 7.282243 6.906313 7.704791 5.245479 6.192182 26 H 6.434888 6.600875 7.207720 5.030126 5.994626 27 H 6.922275 6.501614 6.908745 4.332446 5.135863 28 Br 7.761388 6.161158 5.570599 3.620283 3.078183 11 12 13 14 15 11 H 0.000000 12 C 2.167677 0.000000 13 C 2.833260 1.447440 0.000000 14 C 2.858422 2.546343 1.508141 0.000000 15 H 3.904522 3.471904 2.169723 1.092482 0.000000 16 H 2.370130 2.867714 2.171301 1.093131 1.776024 17 H 2.986933 2.769059 2.106787 1.099944 1.787360 18 H 3.875308 2.138800 1.087243 2.184688 2.445034 19 H 3.080865 1.097299 2.112093 3.481684 4.276615 20 H 2.506148 2.745465 4.116991 4.712468 5.790273 21 H 3.063807 2.773408 4.151136 5.126146 6.117743 22 H 2.460826 1.237681 2.101230 2.765824 3.723176 23 O 3.340246 2.691423 3.333674 3.580699 4.456193 24 C 4.509937 3.318996 3.666126 4.054959 4.701052 25 H 5.182327 4.190664 4.263714 4.331871 4.811196 26 H 5.271404 3.990453 4.538406 5.106971 5.764478 27 H 4.594640 2.980350 3.060723 3.685687 4.196041 28 Br 4.045081 3.164431 2.345009 3.043729 3.131191 16 17 18 19 20 16 H 0.000000 17 H 1.771781 0.000000 18 H 3.078342 2.626930 0.000000 19 H 3.879031 3.742136 2.381469 0.000000 20 H 4.642108 4.514716 4.816939 2.979807 0.000000 21 H 5.046402 5.276468 4.773162 2.510061 1.758642 22 H 3.224239 2.474779 2.577690 1.881256 2.508025 23 O 4.069260 2.846940 3.639595 3.215802 2.911284 24 C 4.810637 3.329609 3.556958 3.575375 4.033714 25 H 5.133961 3.450205 4.090483 4.568304 4.965131 26 H 5.841163 4.432411 4.350790 3.990574 4.273015 27 H 4.583277 3.195486 2.681246 3.090956 4.398746 28 Br 3.155635 4.070730 2.629851 3.358642 5.617551 21 22 23 24 25 21 H 0.000000 22 H 3.208110 0.000000 23 O 4.135879 1.455126 0.000000 24 C 4.992444 2.215635 1.371120 0.000000 25 H 6.041735 3.095798 2.090260 1.117252 0.000000 26 H 5.168522 2.945711 2.101705 1.119854 1.772506 27 H 4.999077 2.201903 2.091409 1.122065 1.767587 28 Br 4.995379 4.251871 5.614528 5.949196 6.564053 26 27 28 26 H 0.000000 27 H 1.771527 0.000000 28 Br 6.724303 5.210811 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 -2.356997 -0.635886 0.270813 2 6 0 -3.236765 -1.665743 -0.447990 3 6 0 -4.638758 -1.792293 0.157642 4 1 0 -5.243450 -2.533479 -0.378211 5 1 0 -4.588439 -2.100735 1.209534 6 1 0 -5.173501 -0.834913 0.119953 7 1 0 -3.320613 -1.392902 -1.509910 8 1 0 -2.739029 -2.646131 -0.424891 9 6 0 -0.943130 -0.517976 -0.312881 10 1 0 -0.434192 -1.493585 -0.263873 11 1 0 -1.021831 -0.263613 -1.379486 12 6 0 -0.102222 0.533610 0.414275 13 6 0 1.249861 0.775184 -0.042446 14 6 0 1.481157 1.112060 -1.494172 15 1 0 2.532927 1.318339 -1.705703 16 1 0 1.138656 0.317310 -2.162006 17 1 0 0.885404 2.011386 -1.709039 18 1 0 1.856628 1.361139 0.643548 19 1 0 -0.137815 0.381668 1.500420 20 1 0 -2.835920 0.352756 0.236047 21 1 0 -2.286989 -0.904611 1.336284 22 1 0 -0.666221 1.609359 0.176529 23 8 0 -1.369141 2.833350 -0.177220 24 6 0 -0.746149 3.784872 0.588585 25 1 0 -0.433135 4.692233 0.016772 26 1 0 -1.361662 4.179410 1.436853 27 1 0 0.199241 3.424416 1.073704 28 35 0 2.581174 -1.134509 0.239951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7747346 0.4023149 0.2847947 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 784.4651741858 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000144 0.000056 -0.000910 Ang= 0.11 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1747 506. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1113 256. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69826804 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 0.000004190 0.000003628 2 6 -0.000000808 0.000008583 0.000005401 3 6 -0.000001676 0.000014117 0.000006805 4 1 -0.000002538 0.000018703 0.000008191 5 1 -0.000000088 0.000013900 0.000010184 6 1 -0.000003339 0.000015313 0.000003924 7 1 -0.000002152 0.000012264 0.000002706 8 1 -0.000000464 0.000010851 0.000008953 9 6 0.000002137 0.000000586 0.000000694 10 1 0.000001089 0.000000498 0.000007501 11 1 -0.000003391 0.000004941 -0.000001756 12 6 0.000015097 -0.000031921 0.000008613 13 6 0.000011295 -0.000002628 -0.000008207 14 6 -0.000002889 -0.000009049 0.000002491 15 1 0.000003253 -0.000008012 -0.000006706 16 1 -0.000000654 -0.000006854 -0.000001981 17 1 -0.000001801 0.000000652 -0.000012734 18 1 -0.000000771 -0.000009555 -0.000000251 19 1 0.000002994 -0.000007674 0.000002964 20 1 0.000000805 0.000004948 0.000004892 21 1 0.000002593 0.000006075 0.000005679 22 1 -0.000025812 0.000021405 -0.000017290 23 8 0.000007792 -0.000005589 -0.000007532 24 6 0.000003531 -0.000009173 -0.000004468 25 1 -0.000003330 -0.000009061 -0.000013774 26 1 -0.000003899 -0.000004810 -0.000009596 27 1 -0.000008139 -0.000012819 -0.000004080 28 35 0.000010653 -0.000019880 0.000005751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031921 RMS 0.000009107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018661 RMS 0.000003639 Search for a saddle point. Step number 98 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04626 -0.00002 0.00105 0.00168 0.00192 Eigenvalues --- 0.00231 0.00267 0.00299 0.00481 0.00833 Eigenvalues --- 0.01472 0.01624 0.02103 0.02659 0.02794 Eigenvalues --- 0.03223 0.03592 0.03688 0.03965 0.03990 Eigenvalues --- 0.03999 0.04053 0.04163 0.04495 0.04712 Eigenvalues --- 0.04720 0.04966 0.05834 0.06134 0.06578 Eigenvalues --- 0.06885 0.07052 0.07225 0.07307 0.07482 Eigenvalues --- 0.07589 0.08209 0.08625 0.09914 0.10862 Eigenvalues --- 0.11448 0.11824 0.12486 0.12665 0.13438 Eigenvalues --- 0.13551 0.13704 0.14424 0.15283 0.16120 Eigenvalues --- 0.16563 0.18025 0.19878 0.22477 0.22830 Eigenvalues --- 0.26795 0.27341 0.27501 0.27773 0.28399 Eigenvalues --- 0.29379 0.30920 0.31207 0.32102 0.32233 Eigenvalues --- 0.32408 0.32853 0.33226 0.33298 0.33326 Eigenvalues --- 0.33464 0.33514 0.33651 0.33698 0.34475 Eigenvalues --- 0.35181 0.37904 0.40624 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70566 -0.46051 -0.40687 0.11890 0.11380 A35 D61 D63 D52 R23 1 0.08700 0.07940 0.07471 0.06751 -0.06668 RFO step: Lambda0=2.323516102D-09 Lambda=-1.71213880D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04731736 RMS(Int)= 0.18925160 Iteration 2 RMS(Cart)= 0.02326292 RMS(Int)= 0.15736272 Iteration 3 RMS(Cart)= 0.00385956 RMS(Int)= 0.12790206 Iteration 4 RMS(Cart)= 0.00280471 RMS(Int)= 0.09802860 Iteration 5 RMS(Cart)= 0.00308120 RMS(Int)= 0.06751093 Iteration 6 RMS(Cart)= 0.00341926 RMS(Int)= 0.03646632 Iteration 7 RMS(Cart)= 0.00371400 RMS(Int)= 0.00565325 Iteration 8 RMS(Cart)= 0.00197900 RMS(Int)= 0.00298224 Iteration 9 RMS(Cart)= 0.00003356 RMS(Int)= 0.00298223 Iteration 10 RMS(Cart)= 0.00000016 RMS(Int)= 0.00298223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00000 0.00000 0.00063 0.00063 2.89832 R2 2.89913 0.00000 0.00000 0.00029 0.00029 2.89942 R3 2.07697 -0.00000 0.00000 0.00045 0.00045 2.07742 R4 2.08071 -0.00000 0.00000 -0.00014 -0.00014 2.08057 R5 2.89590 -0.00000 0.00000 -0.00019 -0.00019 2.89571 R6 2.07797 0.00000 0.00000 -0.00004 -0.00004 2.07793 R7 2.07821 0.00000 0.00000 -0.00002 -0.00002 2.07819 R8 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R9 2.07366 -0.00000 0.00000 -0.00008 -0.00008 2.07358 R10 2.07349 -0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08147 0.00000 0.00000 0.00043 0.00043 2.08191 R12 2.07744 0.00000 0.00000 0.00046 0.00046 2.07791 R13 2.89178 0.00000 0.00000 0.00094 0.00094 2.89272 R14 2.73526 -0.00000 0.00000 0.00665 0.00799 2.74326 R15 2.07359 0.00000 0.00000 -0.00022 -0.00022 2.07337 R16 2.33888 0.00002 0.00000 -0.01408 -0.01138 2.32750 R17 2.84997 0.00001 0.00000 0.00439 0.00367 2.85364 R18 2.05459 -0.00000 0.00000 -0.00017 -0.00017 2.05442 R19 4.43143 0.00000 0.00000 -0.02890 -0.02864 4.40278 R20 2.06449 -0.00000 0.00000 -0.00004 -0.00004 2.06445 R21 2.06572 0.00000 0.00000 0.00018 0.00048 2.06620 R22 2.07859 0.00000 0.00000 0.00077 -0.00201 2.07658 R23 5.96329 0.00001 0.00000 0.01551 0.01508 5.97837 R24 6.03859 -0.00001 0.00000 0.06968 0.06936 6.10795 R25 2.74979 -0.00000 0.00000 0.02844 0.03117 2.78096 R26 2.59104 -0.00000 0.00000 -0.00545 -0.00585 2.58519 R27 2.11130 0.00000 0.00000 0.00267 0.00267 2.11398 R28 2.11622 -0.00000 0.00000 0.00116 0.00116 2.11738 R29 2.12040 0.00000 0.00000 0.00217 -0.00062 2.11978 A1 1.98452 -0.00001 0.00000 -0.00334 -0.00335 1.98118 A2 1.91697 -0.00000 0.00000 -0.00218 -0.00217 1.91479 A3 1.90305 0.00000 0.00000 0.00070 0.00070 1.90375 A4 1.89696 0.00001 0.00000 0.00713 0.00713 1.90409 A5 1.90533 0.00000 0.00000 -0.00139 -0.00139 1.90394 A6 1.85235 -0.00000 0.00000 -0.00076 -0.00076 1.85159 A7 1.97698 0.00000 0.00000 0.00113 0.00113 1.97810 A8 1.90689 -0.00000 0.00000 -0.00059 -0.00059 1.90630 A9 1.90627 -0.00000 0.00000 -0.00046 -0.00046 1.90581 A10 1.90963 -0.00000 0.00000 0.00021 0.00021 1.90984 A11 1.90937 -0.00000 0.00000 -0.00018 -0.00018 1.90920 A12 1.85042 0.00000 0.00000 -0.00020 -0.00020 1.85022 A13 1.94684 -0.00000 0.00000 -0.00047 -0.00047 1.94637 A14 1.93917 -0.00000 0.00000 -0.00023 -0.00023 1.93894 A15 1.93932 0.00000 0.00000 0.00052 0.00052 1.93984 A16 1.87944 0.00000 0.00000 0.00005 0.00005 1.87949 A17 1.87996 0.00000 0.00000 -0.00013 -0.00013 1.87983 A18 1.87604 0.00000 0.00000 0.00028 0.00028 1.87632 A19 1.91859 -0.00001 0.00000 -0.00537 -0.00537 1.91322 A20 1.89752 -0.00000 0.00000 0.00177 0.00177 1.89929 A21 1.95892 0.00002 0.00000 0.00518 0.00518 1.96410 A22 1.85583 0.00000 0.00000 -0.00061 -0.00061 1.85521 A23 1.91094 -0.00001 0.00000 -0.00036 -0.00036 1.91058 A24 1.91917 -0.00001 0.00000 -0.00093 -0.00094 1.91823 A25 2.06925 -0.00001 0.00000 -0.00672 -0.01101 2.05824 A26 1.93625 0.00000 0.00000 0.00186 0.00415 1.94040 A27 1.82926 0.00001 0.00000 0.01754 0.01186 1.84112 A28 1.94522 0.00000 0.00000 -0.00216 -0.00292 1.94230 A29 1.79261 -0.00001 0.00000 -0.00336 0.00726 1.79986 A30 1.87099 -0.00000 0.00000 -0.00628 -0.00809 1.86290 A31 2.07633 0.00000 0.00000 -0.00157 0.00029 2.07662 A32 1.99563 0.00000 0.00000 0.00043 0.00137 1.99700 A33 1.93521 -0.00001 0.00000 -0.00515 -0.00812 1.92709 A34 1.98381 -0.00000 0.00000 -0.00369 -0.00483 1.97898 A35 1.78315 0.00000 0.00000 0.00648 0.00669 1.78984 A36 1.61689 0.00000 0.00000 0.00599 0.00623 1.62311 A37 1.95650 -0.00000 0.00000 -0.00268 -0.00170 1.95479 A38 1.95803 -0.00000 0.00000 -0.00005 -0.00077 1.95727 A39 1.86252 0.00000 0.00000 0.00955 0.00898 1.87149 A40 1.89719 0.00000 0.00000 0.00107 0.00102 1.89821 A41 1.90629 -0.00000 0.00000 -0.00840 -0.01054 1.89575 A42 1.88115 0.00000 0.00000 0.00038 0.00287 1.88401 A43 1.29350 0.00000 0.00000 -0.01119 -0.01092 1.28258 A44 1.88361 -0.00001 0.00000 -0.03126 -0.03541 1.84819 A45 3.07727 0.00000 0.00000 0.03304 0.01054 3.08781 A46 1.80130 -0.00000 0.00000 -0.01177 -0.00180 1.79951 A47 1.98782 0.00000 0.00000 0.00622 0.00723 1.99505 A48 2.00185 0.00000 0.00000 0.00253 0.00034 2.00220 A49 1.98380 -0.00000 0.00000 -0.00060 0.00184 1.98564 A50 1.82921 -0.00000 0.00000 -0.00383 -0.00380 1.82540 A51 1.81947 -0.00000 0.00000 -0.00451 -0.00861 1.81086 A52 1.82222 0.00000 0.00000 -0.00112 0.00149 1.82370 A53 1.51724 0.00000 0.00000 0.06401 0.05626 1.57350 A54 0.75853 -0.00000 0.00000 -0.00129 -0.00158 0.75694 D1 3.12476 -0.00000 0.00000 -0.02991 -0.02991 3.09485 D2 -1.02486 -0.00000 0.00000 -0.02930 -0.02930 -1.05417 D3 0.99199 -0.00000 0.00000 -0.03012 -0.03012 0.96187 D4 -1.02858 0.00000 0.00000 -0.02463 -0.02463 -1.05321 D5 1.10498 0.00000 0.00000 -0.02402 -0.02402 1.08096 D6 3.12183 0.00000 0.00000 -0.02483 -0.02483 3.09700 D7 0.99439 -0.00000 0.00000 -0.02636 -0.02635 0.96803 D8 3.12795 0.00000 0.00000 -0.02575 -0.02575 3.10220 D9 -1.13839 -0.00000 0.00000 -0.02656 -0.02656 -1.16495 D10 -1.02623 0.00000 0.00000 -0.00712 -0.00712 -1.03335 D11 0.99867 -0.00000 0.00000 -0.00982 -0.00982 0.98885 D12 3.12566 0.00000 0.00000 -0.00638 -0.00638 3.11928 D13 3.11608 0.00000 0.00000 -0.00729 -0.00729 3.10880 D14 -1.14221 0.00000 0.00000 -0.00999 -0.00999 -1.15220 D15 0.98478 0.00000 0.00000 -0.00655 -0.00654 0.97824 D16 1.10289 0.00000 0.00000 -0.00952 -0.00952 1.09337 D17 3.12779 -0.00000 0.00000 -0.01222 -0.01222 3.11556 D18 -1.02840 0.00000 0.00000 -0.00879 -0.00878 -1.03719 D19 3.13962 0.00000 0.00000 -0.00673 -0.00673 3.13289 D20 -1.04631 -0.00000 0.00000 -0.00714 -0.00714 -1.05346 D21 1.04160 0.00000 0.00000 -0.00660 -0.00660 1.03500 D22 1.00759 -0.00000 0.00000 -0.00689 -0.00689 1.00069 D23 3.10484 -0.00000 0.00000 -0.00731 -0.00731 3.09753 D24 -1.09043 -0.00000 0.00000 -0.00676 -0.00676 -1.09719 D25 -1.01252 0.00000 0.00000 -0.00668 -0.00668 -1.01920 D26 1.08473 0.00000 0.00000 -0.00709 -0.00709 1.07764 D27 -3.11054 0.00000 0.00000 -0.00655 -0.00655 -3.11709 D28 -3.12173 -0.00000 0.00000 -0.08246 -0.08572 3.07574 D29 0.87764 -0.00000 0.00000 -0.07461 -0.07502 0.80261 D30 -1.13617 -0.00001 0.00000 -0.07776 -0.07410 -1.21026 D31 1.02581 -0.00000 0.00000 -0.07887 -0.08212 0.94369 D32 -1.25801 0.00000 0.00000 -0.07102 -0.07143 -1.32944 D33 3.01138 -0.00001 0.00000 -0.07417 -0.07050 2.94087 D34 -1.00713 0.00000 0.00000 -0.07738 -0.08063 -1.08777 D35 2.99223 0.00000 0.00000 -0.06953 -0.06994 2.92230 D36 0.97843 -0.00000 0.00000 -0.07268 -0.06901 0.90942 D37 0.94335 -0.00000 0.00000 -0.00997 -0.01064 0.93271 D38 -2.91504 0.00000 0.00000 -0.01792 -0.01683 -2.93187 D39 -1.11556 0.00000 0.00000 -0.01333 -0.01316 -1.12873 D40 -3.06006 -0.00000 0.00000 -0.01607 -0.01816 -3.07822 D41 -0.63526 -0.00000 0.00000 -0.02401 -0.02436 -0.65962 D42 1.16421 -0.00000 0.00000 -0.01943 -0.02069 1.14353 D43 -1.06207 -0.00000 0.00000 -0.02605 -0.02490 -1.08697 D44 1.36273 -0.00000 0.00000 -0.03399 -0.03109 1.33164 D45 -3.12098 -0.00000 0.00000 -0.02941 -0.02743 3.13478 D46 -0.36726 0.00001 0.00000 1.38638 1.38608 1.01882 D47 1.80584 -0.00000 0.00000 1.38517 1.38260 -3.09475 D48 -2.42598 -0.00000 0.00000 1.37856 1.37930 -1.04668 D49 3.09422 0.00000 0.00000 0.01541 0.01822 3.11244 D50 -1.04854 0.00000 0.00000 0.01479 0.01773 -1.03081 D51 1.00796 0.00001 0.00000 0.02114 0.02639 1.03435 D52 0.66486 -0.00000 0.00000 0.02173 0.02198 0.68683 D53 2.80528 -0.00000 0.00000 0.02110 0.02149 2.82677 D54 -1.42141 0.00000 0.00000 0.02746 0.03015 -1.39126 D55 -1.05241 -0.00000 0.00000 0.01293 0.01318 -1.03923 D56 1.08802 -0.00000 0.00000 0.01231 0.01269 1.10070 D57 -3.13867 -0.00000 0.00000 0.01866 0.02135 -3.11732 D58 1.80420 -0.00000 0.00000 -0.00303 -0.00279 1.80142 D59 -0.42577 0.00000 0.00000 -0.00241 -0.00284 -0.42861 D60 -2.43109 0.00000 0.00000 -0.00113 -0.00052 -2.43161 D61 -0.73280 0.00000 0.00000 0.00080 0.00068 -0.73212 D62 1.44083 0.00000 0.00000 -0.00189 -0.00129 1.43955 D63 -2.77820 0.00000 0.00000 -0.01108 -0.01166 -2.78986 D64 0.33397 0.00000 0.00000 -0.02252 -0.02023 0.31375 D65 -1.78449 0.00000 0.00000 -0.02021 -0.01749 -1.80198 D66 2.44039 -0.00000 0.00000 -0.01710 -0.01456 2.42584 D67 0.61768 -0.00000 0.00000 0.00607 0.00644 0.62412 D68 -2.61193 0.00000 0.00000 0.04103 0.03048 -2.58145 D69 -2.90517 0.00000 0.00000 -1.31985 -1.32184 2.05618 D70 2.28001 0.00000 0.00000 -0.04907 -0.04391 2.23611 D71 -1.89558 0.00000 0.00000 -0.04729 -0.04300 -1.93858 D72 0.19938 0.00000 0.00000 -0.04731 -0.03928 0.16010 D73 0.74195 0.00000 0.00000 0.01604 0.01977 0.76171 D74 -1.43236 0.00000 0.00000 0.01181 0.01571 -1.41665 D75 2.93584 0.00000 0.00000 0.01805 0.02245 2.95829 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.294503 0.000060 NO RMS Displacement 0.073771 0.000040 NO Predicted change in Energy=-5.216389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024282 0.133846 0.156282 2 6 0 0.062161 -0.285131 1.629133 3 6 0 1.498065 -0.340069 2.161336 4 1 0 1.524598 -0.633655 3.217393 5 1 0 2.100307 -1.064495 1.598697 6 1 0 1.990173 0.636742 2.074056 7 1 0 -0.527624 0.413870 2.239585 8 1 0 -0.411134 -1.270013 1.753261 9 6 0 -1.454543 0.127283 -0.399067 10 1 0 -1.882077 -0.883986 -0.308044 11 1 0 -2.079740 0.783741 0.223241 12 6 0 -1.518537 0.578606 -1.860385 13 6 0 -2.806284 0.536638 -2.529182 14 6 0 -3.984401 1.234714 -1.892722 15 1 0 -4.886118 1.155953 -2.504418 16 1 0 -4.202307 0.847580 -0.893656 17 1 0 -3.719087 2.296501 -1.793969 18 1 0 -2.757374 0.668539 -3.607193 19 1 0 -0.741730 0.088883 -2.460845 20 1 0 0.405751 1.137726 0.030541 21 1 0 0.599543 -0.543142 -0.447629 22 1 0 -1.250192 1.780585 -1.845453 23 8 0 -0.860352 3.198687 -1.793744 24 6 0 -0.822020 3.558129 -3.113147 25 1 0 -1.415004 4.474504 -3.358187 26 1 0 0.203538 3.770824 -3.511189 27 1 0 -1.236110 2.779283 -3.806130 28 35 0 -3.557188 -1.661519 -2.709340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533723 0.000000 3 C 2.561714 1.532344 0.000000 4 H 3.515465 2.186953 1.096428 0.000000 5 H 2.833807 2.182287 1.097293 1.771226 0.000000 6 H 2.826445 2.182896 1.097246 1.771409 1.769832 7 H 2.161462 1.099591 2.162860 2.503005 3.082584 8 H 2.161207 1.099732 2.162490 2.509123 2.524573 9 C 1.534308 2.565945 3.935985 4.746904 4.248336 10 H 2.168636 2.809154 4.221261 4.908851 4.419008 11 H 2.156792 2.776105 4.221357 4.895428 4.772908 12 C 2.549030 3.927007 5.110587 6.042689 5.268877 13 C 3.887608 5.118092 6.426274 7.290354 6.608907 14 C 4.592697 5.575666 6.998054 7.742942 7.382414 15 H 5.635732 6.606696 8.047679 8.777193 8.400957 16 H 4.366655 5.082636 6.575540 7.203626 7.042074 17 H 4.704481 5.716668 7.057947 7.822775 7.528070 18 H 4.681819 6.023153 7.238921 8.161249 7.328149 19 H 2.714057 4.184979 5.154148 6.156354 5.087960 20 H 1.099325 2.167504 2.813773 3.813875 3.190676 21 H 1.100990 2.160622 2.766817 3.781046 2.590666 22 H 2.867324 4.249965 5.301363 6.257829 5.584129 23 O 3.727582 4.970323 5.807546 6.744356 6.200716 24 C 4.801173 6.167791 6.956933 7.946912 7.218734 25 H 5.755598 7.050497 7.882336 8.830222 8.222447 26 H 5.170093 6.549326 7.124099 8.149752 7.286219 27 H 4.916053 6.373243 7.267512 8.282484 7.424182 28 Br 4.890454 5.815194 7.143199 7.874467 7.136026 6 7 8 9 10 6 H 0.000000 7 H 2.533056 0.000000 8 H 3.083002 1.756572 0.000000 9 C 4.271060 2.811369 2.770136 0.000000 10 H 4.793885 3.163762 2.561575 1.101697 0.000000 11 H 4.473401 2.571286 3.056651 1.099580 1.761434 12 C 5.272026 4.221232 4.207395 1.530764 2.163585 13 C 6.648746 5.286635 5.228771 2.555810 2.793884 14 C 7.196418 5.449683 5.686394 3.139680 3.379328 15 H 8.277402 6.484807 6.636160 4.155283 4.243780 16 H 6.870122 4.848567 5.085603 2.883341 2.953765 17 H 7.093100 5.477162 6.020417 3.432116 3.962080 18 H 7.403837 6.262704 6.164194 3.504625 3.749782 19 H 5.322478 4.716514 4.440110 2.181858 2.623245 20 H 2.633882 2.505001 3.071201 2.160151 3.071826 21 H 3.112053 3.067164 2.528582 2.161272 2.508804 22 H 5.212571 4.367785 4.791754 2.206173 3.140516 23 O 5.445083 4.912602 5.722965 3.425159 4.463121 24 C 6.584072 6.214883 6.867438 4.420070 5.359544 25 H 7.472143 6.972177 7.754620 5.258924 6.183441 26 H 6.649022 6.698891 7.314526 5.070496 6.023055 27 H 7.041021 6.530529 6.927064 4.323066 5.106214 28 Br 7.676985 6.162577 5.474097 3.599762 3.029319 11 12 13 14 15 11 H 0.000000 12 C 2.167608 0.000000 13 C 2.857404 1.451669 0.000000 14 C 2.882430 2.551863 1.510082 0.000000 15 H 3.931211 3.476882 2.170224 1.092461 0.000000 16 H 2.399339 2.865228 2.172674 1.093384 1.776865 17 H 3.007497 2.792489 2.114442 1.098879 1.779761 18 H 3.891617 2.143395 1.087151 2.183016 2.446474 19 H 3.078541 1.097183 2.113656 3.485772 4.279777 20 H 2.517955 2.755196 4.150983 4.793931 5.867727 21 H 3.064187 2.782169 4.135028 5.124608 6.099983 22 H 2.441585 1.231660 2.106255 2.788567 3.747580 23 O 3.374477 2.702310 3.378465 3.691432 4.569969 24 C 4.517805 3.306374 3.661656 4.109543 4.760031 25 H 5.185578 4.175183 4.257897 4.386984 4.877533 26 H 5.299244 3.985092 4.525851 5.156561 5.809969 27 H 4.574902 2.951046 3.020844 3.687808 4.201454 28 Br 4.094164 3.145628 2.329852 3.039332 3.121890 16 17 18 19 20 16 H 0.000000 17 H 1.772974 0.000000 18 H 3.079476 2.619720 0.000000 19 H 3.873925 3.766027 2.390175 0.000000 20 H 4.708771 4.656811 4.843408 2.936629 0.000000 21 H 5.019045 5.341046 4.766541 2.500302 1.758272 22 H 3.239043 2.522749 2.571375 1.870588 2.583557 23 O 4.184081 2.997717 3.645400 3.182763 3.029619 24 C 4.868219 3.424169 3.512749 3.530951 4.153137 25 H 5.195917 3.535431 4.043430 4.526830 5.092417 26 H 5.899857 4.528738 4.289567 3.943786 4.417912 27 H 4.583919 3.232190 2.609418 3.048354 4.484469 28 Br 3.163615 4.065715 2.622025 3.324524 5.572038 21 22 23 24 25 21 H 0.000000 22 H 3.282551 0.000000 23 O 4.236108 1.471620 0.000000 24 C 5.093746 2.224869 1.368025 0.000000 25 H 6.140564 3.093982 2.093521 1.118668 0.000000 26 H 5.305896 2.974737 2.099719 1.120467 1.771512 27 H 5.068300 2.200421 2.089687 1.121739 1.762506 28 Br 4.862563 4.232801 5.633191 5.906685 6.531518 26 27 28 26 H 0.000000 27 H 1.772775 0.000000 28 Br 6.655552 5.129432 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 -2.360242 -0.584266 0.261811 2 6 0 -3.267014 -1.580229 -0.471760 3 6 0 -4.632230 -1.765999 0.198879 4 1 0 -5.258551 -2.476140 -0.353909 5 1 0 -4.521049 -2.145967 1.222263 6 1 0 -5.177213 -0.815448 0.257135 7 1 0 -3.411612 -1.242686 -1.508224 8 1 0 -2.757334 -2.552487 -0.537715 9 6 0 -0.968660 -0.443973 -0.368996 10 1 0 -0.463981 -1.423268 -0.373211 11 1 0 -1.084633 -0.152098 -1.422768 12 6 0 -0.093676 0.577751 0.361567 13 6 0 1.277213 0.742795 -0.086502 14 6 0 1.540457 1.032112 -1.545045 15 1 0 2.605334 1.163637 -1.750491 16 1 0 1.150810 0.246351 -2.197918 17 1 0 1.017641 1.966843 -1.790965 18 1 0 1.904046 1.320688 0.588048 19 1 0 -0.143201 0.436781 1.448528 20 1 0 -2.842465 0.403175 0.292399 21 1 0 -2.249970 -0.902564 1.310003 22 1 0 -0.599961 1.674854 0.122766 23 8 0 -1.272105 2.959347 -0.130149 24 6 0 -0.539307 3.844345 0.612331 25 1 0 -0.184571 4.739796 0.043344 26 1 0 -1.075953 4.268333 1.499851 27 1 0 0.402792 3.407384 1.036375 28 35 0 2.489356 -1.215062 0.268056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7449472 0.4128248 0.2871218 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 784.8931583049 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999872 0.000219 -0.000125 0.015971 Ang= 1.83 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= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1695 256. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 816 186. Error on total polarization charges = 0.01225 SCF Done: E(RB3LYP) = -2962.69803786 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144652 -0.000100449 0.000010133 2 6 0.000031376 0.000110436 0.000041042 3 6 0.000007985 0.000066802 0.000015570 4 1 0.000012423 0.000015773 -0.000004136 5 1 0.000027414 0.000040120 -0.000005200 6 1 -0.000004996 0.000030458 0.000013743 7 1 -0.000039190 -0.000030897 -0.000018671 8 1 0.000076369 -0.000014770 -0.000045003 9 6 0.000173345 -0.000307815 0.000074115 10 1 0.000233674 0.000008151 -0.000022784 11 1 0.000109417 -0.000131539 0.000052622 12 6 -0.001705746 0.002201079 0.000350974 13 6 -0.000203381 -0.000226266 0.000132784 14 6 0.000021651 -0.000891182 -0.000443567 15 1 -0.000059667 -0.000401573 0.000007640 16 1 0.000033394 0.000218599 -0.000155760 17 1 0.000604438 0.000507501 0.000358941 18 1 0.000311124 -0.000116393 -0.000063256 19 1 -0.000040142 -0.000055542 0.000083109 20 1 -0.000139639 0.000055224 -0.000069409 21 1 -0.000021476 0.000001356 0.000021907 22 1 0.001888782 -0.001862406 -0.000974364 23 8 -0.001029564 0.000597455 0.000946064 24 6 -0.000010381 0.000641938 -0.000069113 25 1 -0.000010723 0.000336162 0.000473664 26 1 0.000006475 -0.000220539 -0.000240552 27 1 0.000231786 -0.000839392 -0.000470814 28 35 -0.000360098 0.000367709 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201079 RMS 0.000521097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010733 RMS 0.000243739 Search for a saddle point. Step number 99 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04635 0.00002 0.00027 0.00166 0.00190 Eigenvalues --- 0.00250 0.00264 0.00297 0.00448 0.00829 Eigenvalues --- 0.01454 0.01495 0.02066 0.02686 0.02855 Eigenvalues --- 0.03235 0.03622 0.03738 0.03965 0.03994 Eigenvalues --- 0.04019 0.04070 0.04213 0.04593 0.04712 Eigenvalues --- 0.04720 0.05036 0.05630 0.05898 0.06671 Eigenvalues --- 0.06855 0.07036 0.07187 0.07309 0.07483 Eigenvalues --- 0.07567 0.08220 0.08626 0.09931 0.10883 Eigenvalues --- 0.11426 0.11856 0.12485 0.12546 0.13443 Eigenvalues --- 0.13563 0.13678 0.14420 0.15375 0.16120 Eigenvalues --- 0.16558 0.18113 0.19873 0.22458 0.22819 Eigenvalues --- 0.26794 0.27346 0.27586 0.27772 0.28396 Eigenvalues --- 0.29376 0.30918 0.31183 0.32102 0.32233 Eigenvalues --- 0.32408 0.32854 0.33228 0.33299 0.33326 Eigenvalues --- 0.33464 0.33514 0.33697 0.33763 0.34475 Eigenvalues --- 0.35182 0.38028 0.40723 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70477 0.46119 0.40738 -0.11789 -0.11596 A35 D61 D63 D52 R23 1 -0.08754 -0.07944 -0.07698 -0.06792 0.06713 RFO step: Lambda0=1.304731474D-05 Lambda=-2.62125216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05554419 RMS(Int)= 0.00341664 Iteration 2 RMS(Cart)= 0.00929436 RMS(Int)= 0.00012564 Iteration 3 RMS(Cart)= 0.00013644 RMS(Int)= 0.00006821 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 -0.00006 0.00000 -0.00030 -0.00030 2.89802 R2 2.89942 -0.00020 0.00000 -0.00028 -0.00028 2.89914 R3 2.07742 0.00000 0.00000 -0.00062 -0.00062 2.07680 R4 2.08057 -0.00002 0.00000 0.00002 0.00002 2.08059 R5 2.89571 0.00004 0.00000 0.00004 0.00004 2.89575 R6 2.07793 -0.00001 0.00000 0.00007 0.00007 2.07800 R7 2.07819 -0.00002 0.00000 0.00001 0.00001 2.07821 R8 2.07195 -0.00001 0.00000 0.00003 0.00003 2.07198 R9 2.07358 -0.00000 0.00000 0.00001 0.00001 2.07359 R10 2.07349 0.00002 0.00000 -0.00001 -0.00001 2.07349 R11 2.08191 -0.00010 0.00000 -0.00056 -0.00056 2.08134 R12 2.07791 -0.00011 0.00000 -0.00035 -0.00035 2.07756 R13 2.89272 0.00015 0.00000 0.00000 0.00000 2.89272 R14 2.74326 -0.00009 0.00000 -0.00542 -0.00538 2.73788 R15 2.07337 -0.00005 0.00000 0.00009 0.00009 2.07346 R16 2.32750 -0.00101 0.00000 0.00586 0.00579 2.33329 R17 2.85364 -0.00045 0.00000 -0.00377 -0.00374 2.84990 R18 2.05442 0.00006 0.00000 0.00004 0.00004 2.05446 R19 4.40278 -0.00004 0.00000 0.02542 0.02540 4.42818 R20 2.06445 0.00007 0.00000 -0.00015 -0.00015 2.06430 R21 2.06620 -0.00022 0.00000 -0.00027 -0.00028 2.06592 R22 2.07658 0.00058 0.00000 0.00209 0.00215 2.07874 R23 5.97837 -0.00029 0.00000 0.00095 0.00098 5.97934 R24 6.10795 -0.00008 0.00000 0.00676 0.00677 6.11472 R25 2.78096 0.00039 0.00000 -0.01815 -0.01821 2.76275 R26 2.58519 0.00029 0.00000 0.00371 0.00367 2.58886 R27 2.11398 0.00017 0.00000 -0.00157 -0.00157 2.11241 R28 2.11738 0.00006 0.00000 -0.00092 -0.00092 2.11646 R29 2.11978 0.00068 0.00000 0.00123 0.00126 2.12104 A1 1.98118 0.00047 0.00000 0.00099 0.00099 1.98217 A2 1.91479 -0.00008 0.00000 0.00203 0.00202 1.91682 A3 1.90375 -0.00013 0.00000 0.00055 0.00054 1.90429 A4 1.90409 -0.00035 0.00000 -0.00593 -0.00593 1.89816 A5 1.90394 -0.00003 0.00000 0.00203 0.00203 1.90597 A6 1.85159 0.00010 0.00000 0.00031 0.00031 1.85190 A7 1.97810 -0.00011 0.00000 0.00001 0.00001 1.97811 A8 1.90630 0.00004 0.00000 -0.00029 -0.00029 1.90600 A9 1.90581 0.00001 0.00000 0.00057 0.00057 1.90638 A10 1.90984 -0.00001 0.00000 -0.00064 -0.00064 1.90920 A11 1.90920 0.00008 0.00000 0.00036 0.00036 1.90956 A12 1.85022 -0.00000 0.00000 -0.00000 -0.00000 1.85022 A13 1.94637 0.00002 0.00000 0.00009 0.00009 1.94646 A14 1.93894 0.00003 0.00000 0.00057 0.00057 1.93951 A15 1.93984 -0.00002 0.00000 -0.00058 -0.00058 1.93926 A16 1.87949 -0.00001 0.00000 0.00001 0.00001 1.87950 A17 1.87983 -0.00001 0.00000 -0.00000 -0.00000 1.87983 A18 1.87632 -0.00001 0.00000 -0.00010 -0.00010 1.87621 A19 1.91322 0.00030 0.00000 0.00367 0.00367 1.91689 A20 1.89929 -0.00004 0.00000 -0.00307 -0.00307 1.89622 A21 1.96410 -0.00070 0.00000 -0.00247 -0.00248 1.96162 A22 1.85521 -0.00007 0.00000 0.00017 0.00017 1.85538 A23 1.91058 0.00025 0.00000 0.00101 0.00101 1.91159 A24 1.91823 0.00030 0.00000 0.00085 0.00084 1.91907 A25 2.05824 0.00060 0.00000 0.00914 0.00917 2.06741 A26 1.94040 -0.00031 0.00000 -0.00278 -0.00283 1.93757 A27 1.84112 -0.00057 0.00000 -0.00691 -0.00695 1.83417 A28 1.94230 -0.00019 0.00000 0.00301 0.00298 1.94528 A29 1.79986 0.00047 0.00000 -0.00431 -0.00431 1.79556 A30 1.86290 -0.00001 0.00000 0.00016 0.00022 1.86312 A31 2.07662 -0.00019 0.00000 -0.00076 -0.00069 2.07593 A32 1.99700 -0.00015 0.00000 -0.00178 -0.00178 1.99522 A33 1.92709 0.00049 0.00000 0.01009 0.01006 1.93715 A34 1.97898 0.00024 0.00000 0.00441 0.00434 1.98332 A35 1.78984 -0.00024 0.00000 -0.00775 -0.00774 1.78210 A36 1.62311 -0.00010 0.00000 -0.00528 -0.00524 1.61787 A37 1.95479 -0.00004 0.00000 0.00231 0.00232 1.95711 A38 1.95727 0.00031 0.00000 0.00006 0.00005 1.95732 A39 1.87149 -0.00025 0.00000 -0.00499 -0.00506 1.86643 A40 1.89821 -0.00013 0.00000 -0.00076 -0.00076 1.89745 A41 1.89575 0.00025 0.00000 0.00656 0.00654 1.90229 A42 1.88401 -0.00014 0.00000 -0.00316 -0.00308 1.88093 A43 1.28258 -0.00027 0.00000 0.00112 0.00110 1.28368 A44 1.84819 0.00008 0.00000 0.00636 0.00612 1.85431 A45 3.08781 0.00059 0.00000 0.01385 0.01405 3.10186 A46 1.79951 0.00012 0.00000 0.00035 0.00053 1.80004 A47 1.99505 -0.00046 0.00000 -0.00479 -0.00495 1.99010 A48 2.00220 0.00023 0.00000 -0.00029 -0.00023 2.00197 A49 1.98564 -0.00004 0.00000 -0.00127 -0.00109 1.98455 A50 1.82540 0.00010 0.00000 0.00274 0.00274 1.82814 A51 1.81086 0.00054 0.00000 0.00731 0.00734 1.81819 A52 1.82370 -0.00032 0.00000 -0.00264 -0.00277 1.82093 A53 1.57350 -0.00057 0.00000 -0.03329 -0.03293 1.54056 A54 0.75694 0.00001 0.00000 -0.00101 -0.00103 0.75592 D1 3.09485 0.00022 0.00000 0.02680 0.02680 3.12165 D2 -1.05417 0.00017 0.00000 0.02576 0.02576 -1.02840 D3 0.96187 0.00019 0.00000 0.02591 0.02591 0.98778 D4 -1.05321 0.00003 0.00000 0.02131 0.02131 -1.03190 D5 1.08096 -0.00002 0.00000 0.02028 0.02028 1.10124 D6 3.09700 0.00000 0.00000 0.02043 0.02043 3.11742 D7 0.96803 0.00003 0.00000 0.02312 0.02312 0.99115 D8 3.10220 -0.00002 0.00000 0.02209 0.02209 3.12429 D9 -1.16495 0.00001 0.00000 0.02223 0.02223 -1.14272 D10 -1.03335 -0.00008 0.00000 -0.00976 -0.00976 -1.04311 D11 0.98885 -0.00003 0.00000 -0.00926 -0.00927 0.97958 D12 3.11928 -0.00014 0.00000 -0.01198 -0.01198 3.10730 D13 3.10880 -0.00005 0.00000 -0.00868 -0.00868 3.10011 D14 -1.15220 0.00001 0.00000 -0.00818 -0.00819 -1.16038 D15 0.97824 -0.00010 0.00000 -0.01090 -0.01090 0.96734 D16 1.09337 0.00005 0.00000 -0.00691 -0.00691 1.08646 D17 3.11556 0.00010 0.00000 -0.00641 -0.00641 3.10915 D18 -1.03719 -0.00001 0.00000 -0.00913 -0.00913 -1.04631 D19 3.13289 -0.00001 0.00000 0.00392 0.00392 3.13680 D20 -1.05346 0.00002 0.00000 0.00438 0.00438 -1.04907 D21 1.03500 0.00000 0.00000 0.00425 0.00425 1.03925 D22 1.00069 0.00001 0.00000 0.00476 0.00476 1.00545 D23 3.09753 0.00004 0.00000 0.00523 0.00523 3.10276 D24 -1.09719 0.00003 0.00000 0.00509 0.00509 -1.09210 D25 -1.01920 -0.00002 0.00000 0.00492 0.00492 -1.01428 D26 1.07764 0.00000 0.00000 0.00539 0.00539 1.08303 D27 -3.11709 -0.00001 0.00000 0.00525 0.00525 -3.11184 D28 3.07574 0.00012 0.00000 0.07876 0.07878 -3.12867 D29 0.80261 0.00015 0.00000 0.06839 0.06841 0.87103 D30 -1.21026 0.00063 0.00000 0.07343 0.07339 -1.13687 D31 0.94369 0.00003 0.00000 0.07503 0.07505 1.01874 D32 -1.32944 0.00006 0.00000 0.06467 0.06469 -1.26475 D33 2.94087 0.00055 0.00000 0.06971 0.06966 3.01054 D34 -1.08777 -0.00019 0.00000 0.07376 0.07378 -1.01398 D35 2.92230 -0.00016 0.00000 0.06340 0.06342 2.98571 D36 0.90942 0.00032 0.00000 0.06844 0.06839 0.97781 D37 0.93271 0.00009 0.00000 0.01234 0.01237 0.94508 D38 -2.93187 0.00006 0.00000 0.01662 0.01662 -2.91525 D39 -1.12873 0.00014 0.00000 0.01500 0.01500 -1.11372 D40 -3.07822 0.00001 0.00000 0.02006 0.02013 -3.05809 D41 -0.65962 -0.00002 0.00000 0.02434 0.02438 -0.63524 D42 1.14353 0.00006 0.00000 0.02272 0.02276 1.16629 D43 -1.08697 0.00016 0.00000 0.01925 0.01936 -1.06760 D44 1.33164 0.00013 0.00000 0.02353 0.02362 1.35526 D45 3.13478 0.00021 0.00000 0.02191 0.02200 -3.12641 D46 1.01882 -0.00060 0.00000 -0.11604 -0.11600 0.90282 D47 -3.09475 0.00004 0.00000 -0.11101 -0.11093 3.07751 D48 -1.04668 0.00004 0.00000 -0.10953 -0.10946 -1.15614 D49 3.11244 -0.00008 0.00000 -0.00180 -0.00180 3.11064 D50 -1.03081 -0.00005 0.00000 -0.00104 -0.00103 -1.03185 D51 1.03435 -0.00020 0.00000 -0.00800 -0.00793 1.02642 D52 0.68683 0.00010 0.00000 -0.00366 -0.00366 0.68318 D53 2.82677 0.00013 0.00000 -0.00290 -0.00290 2.82387 D54 -1.39126 -0.00002 0.00000 -0.00986 -0.00979 -1.40105 D55 -1.03923 0.00025 0.00000 0.00466 0.00467 -1.03456 D56 1.10070 0.00028 0.00000 0.00543 0.00543 1.10614 D57 -3.11732 0.00013 0.00000 -0.00154 -0.00146 -3.11878 D58 1.80142 -0.00008 0.00000 -0.00176 -0.00173 1.79969 D59 -0.42861 0.00002 0.00000 -0.00160 -0.00161 -0.43021 D60 -2.43161 -0.00016 0.00000 -0.00352 -0.00351 -2.43512 D61 -0.73212 -0.00028 0.00000 -0.00877 -0.00879 -0.74091 D62 1.43955 -0.00021 0.00000 -0.00633 -0.00634 1.43321 D63 -2.78986 -0.00007 0.00000 -0.00070 -0.00068 -2.79054 D64 0.31375 0.00002 0.00000 -0.00140 -0.00145 0.31230 D65 -1.80198 0.00007 0.00000 -0.00498 -0.00497 -1.80695 D66 2.42584 0.00017 0.00000 -0.00590 -0.00592 2.41992 D67 0.62412 0.00002 0.00000 0.00268 0.00267 0.62679 D68 -2.58145 -0.00045 0.00000 -0.02633 -0.02648 -2.60793 D69 2.05618 -0.00040 0.00000 0.07141 0.07161 2.12779 D70 2.23611 0.00030 0.00000 0.00681 0.00669 2.24280 D71 -1.93858 0.00025 0.00000 0.00644 0.00626 -1.93233 D72 0.16010 -0.00004 0.00000 0.00165 0.00149 0.16159 D73 0.76171 -0.00001 0.00000 -0.00606 -0.00632 0.75539 D74 -1.41665 0.00020 0.00000 -0.00447 -0.00467 -1.42132 D75 2.95829 0.00001 0.00000 -0.00916 -0.00932 2.94897 Item Value Threshold Converged? Maximum Force 0.001011 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.271154 0.000060 NO RMS Displacement 0.064687 0.000040 NO Predicted change in Energy=-1.377431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035753 0.130566 0.137951 2 6 0 0.066898 -0.297986 1.606838 3 6 0 1.497651 -0.253082 2.153719 4 1 0 1.536047 -0.559985 3.205633 5 1 0 2.158723 -0.921007 1.587217 6 1 0 1.915017 0.759424 2.086050 7 1 0 -0.578177 0.349319 2.218439 8 1 0 -0.334272 -1.316114 1.715944 9 6 0 -1.461932 0.061043 -0.423142 10 1 0 -1.840538 -0.970960 -0.354513 11 1 0 -2.119152 0.673709 0.210398 12 6 0 -1.541381 0.539684 -1.874978 13 6 0 -2.833387 0.544366 -2.530555 14 6 0 -3.980528 1.273671 -1.877444 15 1 0 -4.890935 1.232109 -2.479710 16 1 0 -4.201715 0.884701 -0.879977 17 1 0 -3.671669 2.323694 -1.767437 18 1 0 -2.788054 0.679530 -3.608342 19 1 0 -0.779330 0.048940 -2.493330 20 1 0 0.339997 1.156797 0.021955 21 1 0 0.624258 -0.506956 -0.470456 22 1 0 -1.248911 1.738591 -1.834652 23 8 0 -0.854679 3.144283 -1.757166 24 6 0 -0.777099 3.518813 -3.072657 25 1 0 -1.353127 4.445166 -3.316837 26 1 0 0.260742 3.723169 -3.440732 27 1 0 -1.178216 2.749904 -3.785173 28 35 0 -3.682443 -1.630766 -2.727818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533566 0.000000 3 C 2.561608 1.532367 0.000000 4 H 3.515407 2.187049 1.096442 0.000000 5 H 2.832297 2.182721 1.097298 1.771251 0.000000 6 H 2.827730 2.182500 1.097243 1.771418 1.769766 7 H 2.161135 1.099628 2.162438 2.504262 3.082660 8 H 2.161494 1.099739 2.162782 2.507787 2.527391 9 C 1.534160 2.566524 3.936753 4.747795 4.256185 10 H 2.170974 2.817464 4.236754 4.923907 4.445999 11 H 2.154252 2.770027 4.209121 4.884046 4.768539 12 C 2.546798 3.925723 5.108287 6.040897 5.273632 13 C 3.888305 5.122425 6.429327 7.294888 6.635099 14 C 4.574906 5.567045 6.970775 7.722213 7.383150 15 H 5.624797 6.604633 8.030473 8.765889 8.418639 16 H 4.354324 5.079769 6.555962 7.190357 7.057110 17 H 4.654052 5.677660 6.981197 7.756760 7.468284 18 H 4.680944 6.025312 7.241435 8.164833 7.350249 19 H 2.735546 4.200933 5.183718 6.181419 5.120920 20 H 1.098997 2.168601 2.805769 3.809682 3.174127 21 H 1.101002 2.160895 2.777330 3.787848 2.600008 22 H 2.819337 4.209852 5.236170 6.200315 5.513132 23 O 3.653026 4.900515 5.689514 6.638263 6.065647 24 C 4.726289 6.097373 6.834960 7.836080 7.074283 25 H 5.682148 6.982588 7.754190 8.714440 8.073329 26 H 5.079535 6.456410 6.974124 8.009118 7.102885 27 H 4.853561 6.317731 7.172770 8.197191 7.312546 28 Br 4.961176 5.884140 7.249882 7.974023 7.296747 6 7 8 9 10 6 H 0.000000 7 H 2.530165 0.000000 8 H 3.082878 1.756604 0.000000 9 C 4.264689 2.800370 2.782780 0.000000 10 H 4.801539 3.155435 2.583555 1.101400 0.000000 11 H 4.449713 2.551874 3.067875 1.099395 1.761160 12 C 5.261628 4.209521 4.218509 1.530764 2.164107 13 C 6.626209 5.260889 5.266850 2.560406 2.831452 14 C 7.122584 5.404320 5.737126 3.150998 3.455032 15 H 8.209177 6.438307 6.697770 4.166405 4.321446 16 H 6.799076 4.797587 5.151650 2.897158 3.048729 17 H 6.964723 5.418030 6.043208 3.436518 4.025436 18 H 7.385890 6.240510 6.192871 3.505228 3.769523 19 H 5.360506 4.725617 4.447408 2.179856 2.596324 20 H 2.626611 2.513882 3.072381 2.155397 3.069823 21 H 3.131373 3.067443 2.520686 2.162649 2.510769 22 H 5.132360 4.336762 4.772265 2.202704 3.143645 23 O 5.303686 4.867618 5.677011 3.413905 4.458092 24 C 6.440029 6.170976 6.819333 4.409659 5.355116 25 H 7.311406 6.929342 7.717467 5.254126 6.192524 26 H 6.485811 6.641751 7.234619 5.048229 5.997914 27 H 6.928302 6.493551 6.892534 4.314362 5.104207 28 Br 7.760019 6.166252 5.572815 3.620003 3.075798 11 12 13 14 15 11 H 0.000000 12 C 2.168081 0.000000 13 C 2.835434 1.448821 0.000000 14 C 2.860728 2.547191 1.508102 0.000000 15 H 3.902726 3.473423 2.170041 1.092379 0.000000 16 H 2.360192 2.861196 2.170843 1.093236 1.776193 17 H 3.007423 2.780716 2.109756 1.100019 1.784797 18 H 3.876885 2.139696 1.087175 2.184263 2.449747 19 H 3.081494 1.097229 2.113288 3.482378 4.278478 20 H 2.513225 2.742037 4.118343 4.721050 5.798849 21 H 3.063303 2.785342 4.159879 5.133644 6.121993 22 H 2.464452 1.234723 2.102622 2.771230 3.733225 23 O 3.402049 2.696178 3.357527 3.644803 4.524361 24 C 4.546886 3.300570 3.656437 4.090373 4.743864 25 H 5.220351 4.167395 4.245663 4.362736 4.851866 26 H 5.319197 3.979171 4.528448 5.141233 5.802475 27 H 4.600058 2.943773 3.029531 3.697519 4.218082 28 Br 4.048160 3.165808 2.343290 3.041011 3.117381 16 17 18 19 20 16 H 0.000000 17 H 1.771789 0.000000 18 H 3.079693 2.621637 0.000000 19 H 3.874807 3.750607 2.382408 0.000000 20 H 4.638391 4.545001 4.815760 2.967642 0.000000 21 H 5.039289 5.305631 4.785180 2.524104 1.758222 22 H 3.218632 2.493315 2.576150 1.873308 2.511992 23 O 4.132533 2.934094 3.638654 3.182572 2.922776 24 C 4.845037 3.392704 3.520288 3.517903 4.050141 25 H 5.170073 3.503844 4.040298 4.509347 4.982727 26 H 5.876044 4.496921 4.311263 3.934371 4.310771 27 H 4.589193 3.235772 2.628555 3.020459 4.397406 28 Br 3.164133 4.069423 2.629205 3.362211 5.613536 21 22 23 24 25 21 H 0.000000 22 H 3.226805 0.000000 23 O 4.144203 1.461983 0.000000 24 C 4.994203 2.219110 1.369966 0.000000 25 H 6.044456 3.087601 2.091249 1.117839 0.000000 26 H 5.181567 2.965989 2.100873 1.119980 1.772344 27 H 4.984315 2.198245 2.091177 1.122405 1.767440 28 Br 4.990622 4.251164 5.633783 5.922677 6.533729 26 27 28 26 H 0.000000 27 H 1.771012 0.000000 28 Br 6.687419 5.155524 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 -2.361382 -0.626555 0.271297 2 6 0 -3.246421 -1.655106 -0.443273 3 6 0 -4.647913 -1.776416 0.164389 4 1 0 -5.256050 -2.514980 -0.371220 5 1 0 -4.597597 -2.085567 1.216034 6 1 0 -5.179030 -0.816987 0.127589 7 1 0 -3.331319 -1.383483 -1.505438 8 1 0 -2.751707 -2.637012 -0.419909 9 6 0 -0.947763 -0.520715 -0.315326 10 1 0 -0.440405 -1.495821 -0.245767 11 1 0 -1.028391 -0.290491 -1.387317 12 6 0 -0.103694 0.546406 0.386129 13 6 0 1.251593 0.768088 -0.075539 14 6 0 1.485771 1.066300 -1.535197 15 1 0 2.540909 1.244554 -1.754742 16 1 0 1.123363 0.263768 -2.183091 17 1 0 0.912270 1.974422 -1.772798 18 1 0 1.860374 1.369203 0.595279 19 1 0 -0.141581 0.424455 1.475902 20 1 0 -2.835334 0.364217 0.232131 21 1 0 -2.292004 -0.889996 1.338064 22 1 0 -0.660899 1.617681 0.128385 23 8 0 -1.370710 2.863244 -0.158208 24 6 0 -0.699524 3.785673 0.600371 25 1 0 -0.370759 4.690096 0.031605 26 1 0 -1.280785 4.190279 1.468003 27 1 0 0.245710 3.390843 1.059103 28 35 0 2.573283 -1.138491 0.254764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7716184 0.4019438 0.2849193 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 784.0649162881 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999910 0.001872 -0.000259 -0.013271 Ang= 1.54 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= 14022732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1530 1078. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 161. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1809 158. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69816879 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001268 0.000047768 -0.000014236 2 6 0.000013514 0.000026045 -0.000020135 3 6 0.000009961 0.000022353 -0.000005426 4 1 0.000010412 0.000007829 -0.000008157 5 1 0.000010066 0.000013278 -0.000007029 6 1 0.000005877 0.000014025 -0.000004341 7 1 -0.000007914 -0.000007901 -0.000008887 8 1 0.000026446 -0.000007953 -0.000007208 9 6 -0.000031757 -0.000062182 0.000013915 10 1 -0.000084011 -0.000005851 -0.000046412 11 1 -0.000048144 -0.000026677 -0.000058426 12 6 -0.000883893 0.000344430 0.000717793 13 6 0.000254805 -0.000109016 0.000047720 14 6 -0.000160307 0.000102398 0.000174740 15 1 0.000013876 -0.000102311 -0.000077273 16 1 -0.000064455 0.000029675 -0.000106800 17 1 0.000082324 0.000000282 0.000017087 18 1 -0.000027653 -0.000052086 -0.000027350 19 1 -0.000033918 -0.000101187 0.000023859 20 1 0.000048264 0.000100026 -0.000027360 21 1 -0.000002749 -0.000020301 0.000007757 22 1 0.001384967 -0.000354239 -0.001316020 23 8 -0.000901414 -0.000073891 0.000588848 24 6 0.000164537 0.000100939 -0.000057136 25 1 -0.000022093 -0.000003431 0.000001147 26 1 0.000072461 -0.000029946 0.000064665 27 1 -0.000065822 -0.000037507 0.000040277 28 35 0.000237888 0.000185435 0.000094387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384967 RMS 0.000283613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678802 RMS 0.000117869 Search for a saddle point. Step number 100 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04633 -0.00031 0.00029 0.00175 0.00195 Eigenvalues --- 0.00261 0.00266 0.00306 0.00452 0.00824 Eigenvalues --- 0.01454 0.01501 0.02072 0.02691 0.02835 Eigenvalues --- 0.03237 0.03621 0.03739 0.03965 0.03994 Eigenvalues --- 0.04018 0.04069 0.04210 0.04586 0.04712 Eigenvalues --- 0.04720 0.05028 0.05648 0.05908 0.06645 Eigenvalues --- 0.06847 0.07040 0.07198 0.07309 0.07484 Eigenvalues --- 0.07570 0.08216 0.08639 0.09931 0.10871 Eigenvalues --- 0.11429 0.11856 0.12485 0.12556 0.13440 Eigenvalues --- 0.13557 0.13661 0.14422 0.15330 0.16120 Eigenvalues --- 0.16557 0.18117 0.19872 0.22457 0.22817 Eigenvalues --- 0.26788 0.27346 0.27578 0.27772 0.28396 Eigenvalues --- 0.29376 0.30917 0.31186 0.32102 0.32233 Eigenvalues --- 0.32407 0.32854 0.33228 0.33299 0.33326 Eigenvalues --- 0.33464 0.33514 0.33696 0.33738 0.34475 Eigenvalues --- 0.35182 0.37959 0.40631 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.70481 -0.46121 -0.40703 0.11817 0.11547 A35 D61 D63 D52 R23 1 0.08712 0.07960 0.07637 0.06815 -0.06735 RFO step: Lambda0=5.964498436D-08 Lambda=-3.78268924D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.04251646 RMS(Int)= 0.01962637 Iteration 2 RMS(Cart)= 0.02178949 RMS(Int)= 0.00072222 Iteration 3 RMS(Cart)= 0.00187966 RMS(Int)= 0.00020150 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00020149 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 -0.00009 0.00000 -0.00083 -0.00083 2.89719 R2 2.89914 0.00007 0.00000 0.00065 0.00065 2.89979 R3 2.07680 0.00011 0.00000 0.00051 0.00051 2.07732 R4 2.08059 0.00001 0.00000 0.00035 0.00035 2.08094 R5 2.89575 0.00002 0.00000 0.00039 0.00039 2.89614 R6 2.07800 -0.00001 0.00000 -0.00011 -0.00011 2.07789 R7 2.07821 0.00000 0.00000 0.00014 0.00014 2.07834 R8 2.07198 -0.00001 0.00000 -0.00006 -0.00006 2.07192 R9 2.07359 0.00002 0.00000 0.00012 0.00012 2.07371 R10 2.07349 0.00000 0.00000 0.00007 0.00007 2.07355 R11 2.08134 0.00003 0.00000 0.00025 0.00025 2.08160 R12 2.07756 -0.00002 0.00000 0.00040 0.00040 2.07796 R13 2.89272 -0.00023 0.00000 -0.00121 -0.00121 2.89151 R14 2.73788 -0.00036 0.00000 -0.00300 -0.00308 2.73479 R15 2.07346 0.00000 0.00000 0.00033 0.00033 2.07379 R16 2.33329 -0.00023 0.00000 0.00975 0.01004 2.34333 R17 2.84990 0.00005 0.00000 0.00193 0.00215 2.85205 R18 2.05446 0.00002 0.00000 0.00099 0.00099 2.05545 R19 4.42818 -0.00026 0.00000 -0.02437 -0.02432 4.40386 R20 2.06430 0.00003 0.00000 0.00041 0.00041 2.06471 R21 2.06592 -0.00006 0.00000 -0.00091 -0.00087 2.06504 R22 2.07874 0.00002 0.00000 0.00068 0.00041 2.07915 R23 5.97934 0.00001 0.00000 -0.00070 -0.00079 5.97856 R24 6.11472 0.00003 0.00000 0.28742 0.28703 6.40175 R25 2.76275 -0.00018 0.00000 -0.02981 -0.02953 2.73321 R26 2.58886 -0.00005 0.00000 0.00254 0.00305 2.59191 R27 2.11241 0.00001 0.00000 -0.00106 -0.00106 2.11134 R28 2.11646 0.00005 0.00000 -0.00043 -0.00043 2.11603 R29 2.12104 -0.00000 0.00000 -0.00136 -0.00130 2.11973 A1 1.98217 0.00033 0.00000 0.00642 0.00642 1.98859 A2 1.91682 -0.00007 0.00000 0.00154 0.00154 1.91835 A3 1.90429 -0.00013 0.00000 -0.00270 -0.00269 1.90161 A4 1.89816 -0.00009 0.00000 -0.00314 -0.00316 1.89501 A5 1.90597 -0.00011 0.00000 -0.00293 -0.00293 1.90303 A6 1.85190 0.00005 0.00000 0.00041 0.00040 1.85230 A7 1.97811 -0.00016 0.00000 -0.00278 -0.00278 1.97533 A8 1.90600 0.00005 0.00000 0.00160 0.00160 1.90760 A9 1.90638 0.00004 0.00000 0.00055 0.00054 1.90692 A10 1.90920 0.00006 0.00000 0.00109 0.00109 1.91029 A11 1.90956 0.00003 0.00000 -0.00064 -0.00064 1.90892 A12 1.85022 -0.00002 0.00000 0.00039 0.00039 1.85061 A13 1.94646 0.00002 0.00000 0.00106 0.00106 1.94751 A14 1.93951 -0.00002 0.00000 -0.00078 -0.00078 1.93874 A15 1.93926 0.00001 0.00000 -0.00002 -0.00002 1.93924 A16 1.87950 -0.00001 0.00000 -0.00008 -0.00008 1.87942 A17 1.87983 -0.00000 0.00000 0.00024 0.00024 1.88007 A18 1.87621 -0.00001 0.00000 -0.00043 -0.00043 1.87578 A19 1.91689 0.00025 0.00000 0.00348 0.00346 1.92036 A20 1.89622 0.00026 0.00000 0.00431 0.00431 1.90053 A21 1.96162 -0.00068 0.00000 -0.00935 -0.00935 1.95228 A22 1.85538 -0.00012 0.00000 -0.00041 -0.00043 1.85496 A23 1.91159 0.00014 0.00000 0.00028 0.00028 1.91187 A24 1.91907 0.00018 0.00000 0.00225 0.00226 1.92132 A25 2.06741 0.00027 0.00000 0.00473 0.00457 2.07198 A26 1.93757 -0.00016 0.00000 -0.00439 -0.00433 1.93324 A27 1.83417 -0.00019 0.00000 -0.00342 -0.00317 1.83100 A28 1.94528 -0.00010 0.00000 -0.00223 -0.00219 1.94309 A29 1.79556 0.00008 0.00000 0.00109 0.00121 1.79676 A30 1.86312 0.00010 0.00000 0.00496 0.00465 1.86777 A31 2.07593 0.00019 0.00000 0.00539 0.00557 2.08150 A32 1.99522 -0.00004 0.00000 -0.00495 -0.00521 1.99001 A33 1.93715 -0.00025 0.00000 -0.00193 -0.00191 1.93524 A34 1.98332 -0.00009 0.00000 -0.00600 -0.00588 1.97744 A35 1.78210 0.00007 0.00000 0.00311 0.00294 1.78504 A36 1.61787 0.00006 0.00000 0.00589 0.00593 1.62380 A37 1.95711 -0.00011 0.00000 -0.00358 -0.00381 1.95330 A38 1.95732 0.00005 0.00000 0.00373 0.00391 1.96122 A39 1.86643 -0.00006 0.00000 -0.00406 -0.00377 1.86266 A40 1.89745 0.00002 0.00000 0.00083 0.00088 1.89834 A41 1.90229 0.00008 0.00000 0.00317 0.00330 1.90559 A42 1.88093 0.00002 0.00000 0.00002 -0.00041 1.88053 A43 1.28368 -0.00002 0.00000 -0.00614 -0.00618 1.27751 A44 1.85431 -0.00005 0.00000 0.00875 0.00912 1.86343 A45 3.10186 0.00035 0.00000 -0.00282 -0.00313 3.09872 A46 1.80004 0.00013 0.00000 0.01036 0.01084 1.81087 A47 1.99010 0.00004 0.00000 -0.00234 -0.00218 1.98793 A48 2.00197 -0.00006 0.00000 -0.00201 -0.00226 1.99971 A49 1.98455 -0.00014 0.00000 -0.00171 -0.00154 1.98300 A50 1.82814 0.00004 0.00000 0.00130 0.00129 1.82944 A51 1.81819 -0.00001 0.00000 0.00178 0.00158 1.81978 A52 1.82093 0.00014 0.00000 0.00394 0.00403 1.82496 A53 1.54056 -0.00012 0.00000 -0.03965 -0.04060 1.49996 A54 0.75592 0.00002 0.00000 0.00156 0.00167 0.75758 D1 3.12165 -0.00005 0.00000 -0.01189 -0.01190 3.10975 D2 -1.02840 -0.00003 0.00000 -0.01122 -0.01123 -1.03963 D3 0.98778 -0.00000 0.00000 -0.00957 -0.00958 0.97820 D4 -1.03190 0.00002 0.00000 -0.01034 -0.01034 -1.04223 D5 1.10124 0.00003 0.00000 -0.00967 -0.00967 1.09157 D6 3.11742 0.00006 0.00000 -0.00802 -0.00802 3.10940 D7 0.99115 -0.00003 0.00000 -0.01053 -0.01053 0.98062 D8 3.12429 -0.00002 0.00000 -0.00986 -0.00986 3.11443 D9 -1.14272 0.00001 0.00000 -0.00820 -0.00820 -1.15092 D10 -1.04311 -0.00004 0.00000 -0.01526 -0.01527 -1.05837 D11 0.97958 0.00010 0.00000 -0.01141 -0.01140 0.96818 D12 3.10730 0.00007 0.00000 -0.01169 -0.01169 3.09561 D13 3.10011 -0.00011 0.00000 -0.01931 -0.01931 3.08080 D14 -1.16038 0.00003 0.00000 -0.01546 -0.01544 -1.17583 D15 0.96734 -0.00000 0.00000 -0.01573 -0.01573 0.95161 D16 1.08646 -0.00006 0.00000 -0.01649 -0.01650 1.06997 D17 3.10915 0.00008 0.00000 -0.01263 -0.01263 3.09652 D18 -1.04631 0.00005 0.00000 -0.01291 -0.01292 -1.05923 D19 3.13680 0.00002 0.00000 -0.00686 -0.00687 3.12994 D20 -1.04907 0.00002 0.00000 -0.00678 -0.00679 -1.05586 D21 1.03925 0.00000 0.00000 -0.00786 -0.00786 1.03139 D22 1.00545 0.00002 0.00000 -0.00781 -0.00781 0.99764 D23 3.10276 0.00001 0.00000 -0.00773 -0.00773 3.09502 D24 -1.09210 -0.00000 0.00000 -0.00881 -0.00881 -1.10092 D25 -1.01428 -0.00001 0.00000 -0.00854 -0.00853 -1.02282 D26 1.08303 -0.00001 0.00000 -0.00845 -0.00845 1.07457 D27 -3.11184 -0.00003 0.00000 -0.00953 -0.00953 -3.12137 D28 -3.12867 -0.00008 0.00000 0.00345 0.00336 -3.12531 D29 0.87103 -0.00003 0.00000 0.00677 0.00672 0.87775 D30 -1.13687 0.00003 0.00000 0.00492 0.00506 -1.13181 D31 1.01874 -0.00004 0.00000 0.00517 0.00508 1.02382 D32 -1.26475 0.00001 0.00000 0.00849 0.00844 -1.25631 D33 3.01054 0.00007 0.00000 0.00665 0.00678 3.01732 D34 -1.01398 -0.00008 0.00000 0.00422 0.00413 -1.00986 D35 2.98571 -0.00003 0.00000 0.00754 0.00749 2.99320 D36 0.97781 0.00003 0.00000 0.00569 0.00583 0.98364 D37 0.94508 0.00005 0.00000 0.01191 0.01173 0.95681 D38 -2.91525 0.00010 0.00000 0.00182 0.00177 -2.91348 D39 -1.11372 0.00002 0.00000 0.00538 0.00525 -1.10847 D40 -3.05809 -0.00003 0.00000 0.00763 0.00741 -3.05069 D41 -0.63524 0.00002 0.00000 -0.00246 -0.00255 -0.63779 D42 1.16629 -0.00006 0.00000 0.00110 0.00093 1.16722 D43 -1.06760 0.00009 0.00000 0.01300 0.01250 -1.05511 D44 1.35526 0.00014 0.00000 0.00291 0.00253 1.35779 D45 -3.12641 0.00006 0.00000 0.00647 0.00602 -3.12038 D46 0.90282 -0.00029 0.00000 -0.31254 -0.31272 0.59010 D47 3.07751 -0.00004 0.00000 -0.30823 -0.30843 2.76908 D48 -1.15614 -0.00007 0.00000 -0.30818 -0.30840 -1.46454 D49 3.11064 0.00009 0.00000 -0.00299 -0.00314 3.10750 D50 -1.03185 0.00007 0.00000 -0.00179 -0.00193 -1.03377 D51 1.02642 0.00009 0.00000 -0.00220 -0.00259 1.02383 D52 0.68318 0.00002 0.00000 0.00667 0.00654 0.68971 D53 2.82387 0.00000 0.00000 0.00787 0.00775 2.83162 D54 -1.40105 0.00002 0.00000 0.00745 0.00709 -1.39396 D55 -1.03456 -0.00006 0.00000 0.00024 0.00014 -1.03442 D56 1.10614 -0.00008 0.00000 0.00144 0.00135 1.10749 D57 -3.11878 -0.00007 0.00000 0.00103 0.00069 -3.11809 D58 1.79969 0.00018 0.00000 0.00873 0.00895 1.80864 D59 -0.43021 0.00005 0.00000 0.00127 0.00136 -0.42885 D60 -2.43512 0.00011 0.00000 0.00549 0.00544 -2.42968 D61 -0.74091 0.00010 0.00000 0.00322 0.00318 -0.73773 D62 1.43321 0.00001 0.00000 0.00181 0.00164 1.43485 D63 -2.79054 0.00013 0.00000 0.00603 0.00581 -2.78473 D64 0.31230 -0.00007 0.00000 -0.04001 -0.04054 0.27176 D65 -1.80695 0.00005 0.00000 -0.03512 -0.03561 -1.84256 D66 2.41992 -0.00003 0.00000 -0.03784 -0.03823 2.38169 D67 0.62679 -0.00005 0.00000 -0.00037 -0.00043 0.62636 D68 -2.60793 -0.00003 0.00000 0.01358 0.01373 -2.59419 D69 2.12779 -0.00030 0.00000 0.18173 0.18106 2.30885 D70 2.24280 0.00005 0.00000 0.03413 0.03444 2.27724 D71 -1.93233 0.00010 0.00000 0.03242 0.03268 -1.89965 D72 0.16159 0.00014 0.00000 0.03481 0.03514 0.19673 D73 0.75539 0.00002 0.00000 -0.06690 -0.06641 0.68898 D74 -1.42132 0.00005 0.00000 -0.06419 -0.06387 -1.48519 D75 2.94897 -0.00004 0.00000 -0.06767 -0.06732 2.88165 Item Value Threshold Converged? Maximum Force 0.000679 0.000015 NO RMS Force 0.000118 0.000010 NO Maximum Displacement 0.356719 0.000060 NO RMS Displacement 0.062560 0.000040 NO Predicted change in Energy=-1.870892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058354 0.142072 0.122331 2 6 0 0.076554 -0.273189 1.591968 3 6 0 1.519302 -0.213957 2.105528 4 1 0 1.584035 -0.504330 3.160806 5 1 0 2.169757 -0.887973 1.533850 6 1 0 1.930811 0.798926 2.012004 7 1 0 -0.559842 0.374211 2.212395 8 1 0 -0.313924 -1.293606 1.717908 9 6 0 -1.489630 0.046819 -0.422719 10 1 0 -1.849092 -0.992477 -0.359272 11 1 0 -2.155145 0.642874 0.218334 12 6 0 -1.581255 0.532582 -1.870791 13 6 0 -2.871578 0.526023 -2.526066 14 6 0 -4.029702 1.248354 -1.882024 15 1 0 -4.933931 1.195445 -2.493035 16 1 0 -4.256513 0.864216 -0.884453 17 1 0 -3.726593 2.300614 -1.775268 18 1 0 -2.821770 0.667523 -3.603369 19 1 0 -0.815607 0.050753 -2.492014 20 1 0 0.298715 1.173321 -0.009645 21 1 0 0.602169 -0.491131 -0.490349 22 1 0 -1.301202 1.739545 -1.820742 23 8 0 -0.935229 3.134912 -1.716066 24 6 0 -0.692031 3.506522 -3.013751 25 1 0 -1.213681 4.445544 -3.321036 26 1 0 0.387057 3.687266 -3.251965 27 1 0 -1.023999 2.746182 -3.768684 28 35 0 -3.691289 -1.646420 -2.724650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533125 0.000000 3 C 2.559067 1.532571 0.000000 4 H 3.513916 2.187962 1.096412 0.000000 5 H 2.831582 2.182392 1.097363 1.771225 0.000000 6 H 2.821187 2.182689 1.097278 1.771574 1.769564 7 H 2.161884 1.099571 2.163377 2.503503 3.082895 8 H 2.161563 1.099812 2.162548 2.511406 2.523309 9 C 1.534505 2.571828 3.938745 4.753192 4.253600 10 H 2.173911 2.834224 4.245870 4.941214 4.443645 11 H 2.157905 2.776062 4.218675 4.894455 4.772720 12 C 2.538555 3.922792 5.097243 6.034171 5.261146 13 C 3.882739 5.127224 6.424879 7.297577 6.625509 14 C 4.583984 5.589727 6.987873 7.747005 7.393605 15 H 5.632139 6.629411 8.048442 8.794262 8.427267 16 H 4.377174 5.118771 6.592608 7.235264 7.086276 17 H 4.660061 5.694442 6.993072 7.774015 7.475580 18 H 4.668341 6.023017 7.225885 8.157108 7.329797 19 H 2.723338 4.192827 5.163261 6.166099 5.099136 20 H 1.099268 2.169541 2.808617 3.810292 3.183098 21 H 1.101187 2.158660 2.767044 3.780895 2.590791 22 H 2.805730 4.194746 5.214116 6.178623 5.495880 23 O 3.620179 4.856124 5.643068 6.585943 6.032122 24 C 4.642852 6.007460 6.703654 7.706657 6.941333 25 H 5.631290 6.933163 7.656875 8.622224 7.966428 26 H 4.914535 6.264606 6.723410 7.754087 6.856738 27 H 4.780571 6.250153 7.052458 8.086131 7.178025 28 Br 4.949972 5.891994 7.247953 7.985737 7.284362 6 7 8 9 10 6 H 0.000000 7 H 2.534539 0.000000 8 H 3.082859 1.756874 0.000000 9 C 4.265320 2.813453 2.785912 0.000000 10 H 4.808299 3.184882 2.600403 1.101533 0.000000 11 H 4.465046 2.567771 3.064110 1.099609 1.761156 12 C 5.242294 4.211980 4.221357 1.530122 2.163847 13 C 6.612980 5.274484 5.278633 2.561930 2.836603 14 C 7.133944 5.437676 5.764380 3.166263 3.477810 15 H 8.220541 6.476739 6.728438 4.179565 4.342370 16 H 6.832035 4.847262 5.193504 2.921811 3.085256 17 H 6.971709 5.444336 6.063580 3.451519 4.046542 18 H 7.357765 6.247036 6.200911 3.503770 3.771719 19 H 5.328110 4.722447 4.447744 2.176305 2.589403 20 H 2.625066 2.512600 3.073353 2.153559 3.070179 21 H 3.113087 3.066579 2.521823 2.160923 2.505436 22 H 5.101040 4.322030 4.764112 2.203473 3.146430 23 O 5.250668 4.816138 5.638259 3.393586 4.439749 24 C 6.282403 6.094378 6.750762 4.395356 5.350331 25 H 7.185191 6.900878 7.690147 5.274957 6.224778 26 H 6.199601 6.460044 7.071075 4.977895 5.938689 27 H 6.777837 6.450969 6.850313 4.324218 5.126640 28 Br 7.747491 6.185735 5.591725 3.607387 3.068606 11 12 13 14 15 11 H 0.000000 12 C 2.169322 0.000000 13 C 2.838778 1.447191 0.000000 14 C 2.879596 2.550951 1.509239 0.000000 15 H 3.921544 3.473760 2.168528 1.092595 0.000000 16 H 2.383460 2.870513 2.174238 1.092773 1.776554 17 H 3.031831 2.781643 2.108061 1.100237 1.787247 18 H 3.879485 2.135160 1.087697 2.181626 2.443925 19 H 3.080739 1.097403 2.110465 3.483783 4.274449 20 H 2.520868 2.721893 4.099040 4.716633 5.792090 21 H 3.064470 2.778660 4.152790 5.139727 6.124026 22 H 2.467739 1.240038 2.106229 2.773038 3.734267 23 O 3.382358 2.685779 3.348410 3.628003 4.511633 24 C 4.559336 3.307778 3.724465 4.185711 4.858594 25 H 5.279563 4.189223 4.329347 4.496972 5.008891 26 H 5.270112 3.966601 4.597726 5.228077 5.924362 27 H 4.647548 2.968595 3.144321 3.851912 4.395411 28 Br 4.032587 3.151089 2.330422 3.033852 3.110305 16 17 18 19 20 16 H 0.000000 17 H 1.771328 0.000000 18 H 3.080532 2.612976 0.000000 19 H 3.884045 3.748258 2.374911 0.000000 20 H 4.648757 4.537766 4.786242 2.943472 0.000000 21 H 5.059553 5.308770 4.770401 2.512049 1.758853 22 H 3.221289 2.489857 2.576648 1.881070 2.482018 23 O 4.108353 2.913979 3.634413 3.182521 2.877903 24 C 4.921505 3.492366 3.597687 3.497116 3.930656 25 H 5.293550 3.647582 4.115714 4.489981 4.894905 26 H 5.927686 4.585363 4.420283 3.904888 4.103700 27 H 4.723318 3.387662 2.753204 2.989758 4.284138 28 Br 3.163715 4.059759 2.623459 3.347247 5.589483 21 22 23 24 25 21 H 0.000000 22 H 3.220044 0.000000 23 O 4.124823 1.446355 0.000000 24 C 4.901402 2.217333 1.371578 0.000000 25 H 5.973346 3.095315 2.090747 1.117275 0.000000 26 H 5.013162 2.948259 2.100600 1.119753 1.772602 27 H 4.885909 2.210122 2.090989 1.121715 1.767540 28 Br 4.975999 4.241971 5.610191 5.969249 6.603502 26 27 28 26 H 0.000000 27 H 1.773053 0.000000 28 Br 6.734921 5.243986 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 -2.330862 -0.663631 0.255406 2 6 0 -3.214731 -1.697675 -0.451702 3 6 0 -4.607791 -1.828843 0.173561 4 1 0 -5.221069 -2.565513 -0.358724 5 1 0 -4.541569 -2.145539 1.222142 6 1 0 -5.142516 -0.870921 0.151830 7 1 0 -3.313641 -1.426372 -1.512676 8 1 0 -2.713236 -2.676334 -0.433921 9 6 0 -0.916568 -0.549768 -0.328986 10 1 0 -0.394049 -1.515685 -0.243238 11 1 0 -0.992069 -0.334544 -1.404681 12 6 0 -0.097938 0.538675 0.368446 13 6 0 1.255149 0.786526 -0.081095 14 6 0 1.503739 1.095643 -1.537273 15 1 0 2.559104 1.295490 -1.737347 16 1 0 1.167041 0.291733 -2.196450 17 1 0 0.914290 1.993624 -1.775394 18 1 0 1.840373 1.404759 0.595945 19 1 0 -0.140904 0.419507 1.458514 20 1 0 -2.807190 0.326254 0.215029 21 1 0 -2.258508 -0.924997 1.322676 22 1 0 -0.679839 1.599305 0.096144 23 8 0 -1.412372 2.805641 -0.220228 24 6 0 -0.899627 3.735654 0.647755 25 1 0 -0.595955 4.692865 0.158025 26 1 0 -1.597987 4.042348 1.467559 27 1 0 0.026011 3.391559 1.179769 28 35 0 2.601213 -1.084062 0.265141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7841950 0.3992380 0.2858222 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 784.9090242458 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999932 -0.000533 0.002240 -0.011432 Ang= -1.34 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= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 530. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1600 722. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 4.98D-15 for 1441 343. Error on total polarization charges = 0.01236 SCF Done: E(RB3LYP) = -2962.69811843 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018722 -0.000086346 0.000041383 2 6 0.000001442 -0.000075080 0.000002247 3 6 -0.000018297 0.000018608 0.000035204 4 1 -0.000017242 -0.000004498 0.000018197 5 1 -0.000002603 0.000046068 0.000010184 6 1 -0.000032547 0.000026464 0.000048890 7 1 -0.000015230 0.000031285 -0.000007736 8 1 -0.000014292 0.000025006 0.000028361 9 6 0.000106043 0.000060849 -0.000053321 10 1 0.000062277 -0.000058749 0.000187645 11 1 0.000131822 0.000112229 -0.000007873 12 6 -0.000493358 -0.000094720 0.000904861 13 6 -0.000246939 0.000046471 -0.000388194 14 6 0.000613528 0.000355040 -0.000126112 15 1 -0.000004832 0.000160134 0.000197027 16 1 0.000034007 -0.000356762 0.000187017 17 1 -0.000370059 -0.000130973 -0.000184324 18 1 -0.000116760 -0.000018974 0.000028535 19 1 0.000020745 0.000177278 -0.000041811 20 1 -0.000171099 -0.000100340 0.000065320 21 1 0.000007717 0.000128418 -0.000062792 22 1 0.000937007 -0.000238404 -0.001529715 23 8 -0.000058336 0.000766827 0.000822000 24 6 -0.000175373 -0.000412100 0.000339385 25 1 0.000049774 0.000035919 0.000016606 26 1 -0.000195577 0.000018743 -0.000302669 27 1 0.000231248 0.000077753 -0.000045052 28 35 -0.000281788 -0.000510144 -0.000183261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529715 RMS 0.000306205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687583 RMS 0.000175871 Search for a saddle point. Step number 101 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04631 0.00007 0.00032 0.00178 0.00202 Eigenvalues --- 0.00260 0.00267 0.00310 0.00458 0.00836 Eigenvalues --- 0.01469 0.01510 0.02080 0.02713 0.02773 Eigenvalues --- 0.03234 0.03611 0.03719 0.03965 0.03993 Eigenvalues --- 0.04013 0.04064 0.04197 0.04571 0.04712 Eigenvalues --- 0.04720 0.05003 0.05642 0.05947 0.06520 Eigenvalues --- 0.06816 0.07046 0.07225 0.07308 0.07481 Eigenvalues --- 0.07565 0.08212 0.08662 0.09931 0.10860 Eigenvalues --- 0.11405 0.11832 0.12485 0.12573 0.13419 Eigenvalues --- 0.13528 0.13620 0.14420 0.15265 0.16120 Eigenvalues --- 0.16560 0.18101 0.19877 0.22410 0.22794 Eigenvalues --- 0.26776 0.27346 0.27555 0.27773 0.28396 Eigenvalues --- 0.29375 0.30914 0.31164 0.32101 0.32233 Eigenvalues --- 0.32407 0.32853 0.33228 0.33298 0.33326 Eigenvalues --- 0.33462 0.33514 0.33669 0.33699 0.34475 Eigenvalues --- 0.35181 0.37828 0.40382 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70496 0.46100 0.40705 -0.11811 -0.11469 A35 D61 D63 D52 R23 1 -0.08690 -0.07956 -0.07592 -0.06781 0.06765 RFO step: Lambda0=6.179631310D-08 Lambda=-9.17651443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01861549 RMS(Int)= 0.00483937 Iteration 2 RMS(Cart)= 0.00070839 RMS(Int)= 0.00011340 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00011305 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89719 0.00010 0.00000 0.00014 0.00014 2.89732 R2 2.89979 -0.00018 0.00000 -0.00048 -0.00048 2.89932 R3 2.07732 -0.00016 0.00000 -0.00061 -0.00061 2.07671 R4 2.08094 -0.00003 0.00000 -0.00015 -0.00015 2.08079 R5 2.89614 -0.00003 0.00000 -0.00017 -0.00017 2.89597 R6 2.07789 0.00002 0.00000 0.00015 0.00015 2.07804 R7 2.07834 -0.00001 0.00000 -0.00006 -0.00006 2.07829 R8 2.07192 0.00002 0.00000 0.00005 0.00005 2.07197 R9 2.07371 -0.00003 0.00000 -0.00003 -0.00003 2.07368 R10 2.07355 -0.00000 0.00000 -0.00005 -0.00005 2.07350 R11 2.08160 0.00005 0.00000 0.00032 0.00032 2.08191 R12 2.07796 -0.00002 0.00000 -0.00043 -0.00043 2.07753 R13 2.89151 0.00025 0.00000 0.00022 0.00022 2.89174 R14 2.73479 0.00047 0.00000 -0.00072 -0.00076 2.73404 R15 2.07379 -0.00004 0.00000 -0.00027 -0.00027 2.07352 R16 2.34333 0.00038 0.00000 0.00069 0.00082 2.34415 R17 2.85205 -0.00008 0.00000 -0.00039 -0.00035 2.85170 R18 2.05545 -0.00004 0.00000 -0.00040 -0.00040 2.05505 R19 4.40386 0.00049 0.00000 0.01517 0.01520 4.41906 R20 2.06471 -0.00012 0.00000 -0.00020 -0.00020 2.06450 R21 2.06504 0.00020 0.00000 0.00050 0.00053 2.06557 R22 2.07915 -0.00021 0.00000 -0.00103 -0.00115 2.07800 R23 5.97856 0.00008 0.00000 -0.01487 -0.01494 5.96362 R24 6.40175 -0.00003 0.00000 0.02425 0.02418 6.42593 R25 2.73321 0.00047 0.00000 0.00591 0.00603 2.73924 R26 2.59191 -0.00001 0.00000 0.00041 0.00053 2.59243 R27 2.11134 -0.00000 0.00000 0.00009 0.00009 2.11144 R28 2.11603 -0.00011 0.00000 -0.00029 -0.00029 2.11574 R29 2.11973 -0.00001 0.00000 -0.00036 -0.00039 2.11935 A1 1.98859 -0.00039 0.00000 -0.00280 -0.00280 1.98579 A2 1.91835 0.00013 0.00000 0.00087 0.00086 1.91921 A3 1.90161 0.00017 0.00000 0.00170 0.00170 1.90331 A4 1.89501 0.00001 0.00000 -0.00197 -0.00197 1.89304 A5 1.90303 0.00016 0.00000 0.00224 0.00224 1.90527 A6 1.85230 -0.00006 0.00000 0.00018 0.00018 1.85248 A7 1.97533 0.00023 0.00000 0.00154 0.00154 1.97687 A8 1.90760 -0.00007 0.00000 -0.00085 -0.00085 1.90676 A9 1.90692 -0.00007 0.00000 -0.00011 -0.00011 1.90681 A10 1.91029 -0.00010 0.00000 -0.00084 -0.00084 1.90946 A11 1.90892 -0.00003 0.00000 0.00044 0.00044 1.90936 A12 1.85061 0.00003 0.00000 -0.00031 -0.00031 1.85030 A13 1.94751 -0.00003 0.00000 -0.00049 -0.00049 1.94703 A14 1.93874 0.00003 0.00000 0.00048 0.00048 1.93922 A15 1.93924 -0.00002 0.00000 -0.00011 -0.00011 1.93912 A16 1.87942 0.00001 0.00000 -0.00001 -0.00001 1.87941 A17 1.88007 0.00001 0.00000 -0.00004 -0.00004 1.88002 A18 1.87578 0.00001 0.00000 0.00018 0.00018 1.87596 A19 1.92036 -0.00023 0.00000 0.00044 0.00043 1.92078 A20 1.90053 -0.00035 0.00000 -0.00385 -0.00385 1.89668 A21 1.95228 0.00069 0.00000 0.00345 0.00345 1.95573 A22 1.85496 0.00014 0.00000 0.00028 0.00028 1.85523 A23 1.91187 -0.00008 0.00000 0.00133 0.00132 1.91319 A24 1.92132 -0.00020 0.00000 -0.00185 -0.00184 1.91948 A25 2.07198 -0.00031 0.00000 -0.00031 -0.00041 2.07157 A26 1.93324 0.00025 0.00000 0.00256 0.00260 1.93585 A27 1.83100 0.00006 0.00000 -0.00220 -0.00216 1.82884 A28 1.94309 0.00007 0.00000 0.00209 0.00208 1.94518 A29 1.79676 0.00012 0.00000 0.00159 0.00175 1.79852 A30 1.86777 -0.00021 0.00000 -0.00494 -0.00509 1.86268 A31 2.08150 -0.00047 0.00000 -0.00329 -0.00323 2.07826 A32 1.99001 0.00022 0.00000 0.00401 0.00395 1.99397 A33 1.93524 0.00038 0.00000 0.00295 0.00290 1.93813 A34 1.97744 0.00012 0.00000 0.00351 0.00355 1.98099 A35 1.78504 -0.00000 0.00000 -0.00487 -0.00490 1.78015 A36 1.62380 -0.00016 0.00000 -0.00352 -0.00352 1.62028 A37 1.95330 0.00014 0.00000 0.00117 0.00111 1.95441 A38 1.96122 -0.00016 0.00000 -0.00329 -0.00327 1.95796 A39 1.86266 0.00017 0.00000 0.00292 0.00312 1.86578 A40 1.89834 -0.00005 0.00000 -0.00181 -0.00180 1.89654 A41 1.90559 -0.00017 0.00000 -0.00208 -0.00209 1.90350 A42 1.88053 0.00007 0.00000 0.00327 0.00309 1.88362 A43 1.27751 0.00014 0.00000 0.00800 0.00802 1.28553 A44 1.86343 0.00001 0.00000 -0.00466 -0.00421 1.85922 A45 3.09872 -0.00039 0.00000 -0.01661 -0.01683 3.08189 A46 1.81087 -0.00049 0.00000 -0.00802 -0.00817 1.80270 A47 1.98793 -0.00014 0.00000 0.00049 0.00069 1.98862 A48 1.99971 0.00028 0.00000 0.00175 0.00165 2.00136 A49 1.98300 0.00031 0.00000 0.00122 0.00101 1.98402 A50 1.82944 -0.00011 0.00000 -0.00141 -0.00141 1.82802 A51 1.81978 0.00000 0.00000 0.00109 0.00100 1.82078 A52 1.82496 -0.00041 0.00000 -0.00364 -0.00344 1.82152 A53 1.49996 0.00021 0.00000 0.00044 -0.00028 1.49969 A54 0.75758 -0.00004 0.00000 0.00125 0.00126 0.75884 D1 3.10975 0.00013 0.00000 0.02002 0.02002 3.12978 D2 -1.03963 0.00011 0.00000 0.01939 0.01939 -1.02024 D3 0.97820 0.00006 0.00000 0.01849 0.01849 0.99669 D4 -1.04223 -0.00003 0.00000 0.01614 0.01614 -1.02610 D5 1.09157 -0.00005 0.00000 0.01550 0.01550 1.10707 D6 3.10940 -0.00010 0.00000 0.01460 0.01460 3.12400 D7 0.98062 0.00007 0.00000 0.01780 0.01780 0.99843 D8 3.11443 0.00004 0.00000 0.01716 0.01716 3.13159 D9 -1.15092 0.00000 0.00000 0.01626 0.01626 -1.13466 D10 -1.05837 0.00011 0.00000 0.01796 0.01797 -1.04041 D11 0.96818 -0.00006 0.00000 0.01633 0.01633 0.98451 D12 3.09561 -0.00010 0.00000 0.01362 0.01362 3.10923 D13 3.08080 0.00020 0.00000 0.02023 0.02023 3.10104 D14 -1.17583 0.00003 0.00000 0.01860 0.01860 -1.15723 D15 0.95161 -0.00001 0.00000 0.01589 0.01588 0.96749 D16 1.06997 0.00017 0.00000 0.01989 0.01989 1.08986 D17 3.09652 0.00001 0.00000 0.01826 0.01826 3.11478 D18 -1.05923 -0.00003 0.00000 0.01554 0.01554 -1.04369 D19 3.12994 -0.00001 0.00000 0.00878 0.00878 3.13872 D20 -1.05586 -0.00000 0.00000 0.00877 0.00877 -1.04709 D21 1.03139 0.00002 0.00000 0.00924 0.00924 1.04062 D22 0.99764 -0.00000 0.00000 0.00942 0.00942 1.00706 D23 3.09502 0.00000 0.00000 0.00941 0.00941 3.10443 D24 -1.10092 0.00002 0.00000 0.00988 0.00988 -1.09104 D25 -1.02282 0.00003 0.00000 0.01001 0.01001 -1.01280 D26 1.07457 0.00004 0.00000 0.01000 0.01000 1.08457 D27 -3.12137 0.00006 0.00000 0.01047 0.01047 -3.11089 D28 -3.12531 0.00014 0.00000 0.01106 0.01098 -3.11432 D29 0.87775 0.00008 0.00000 0.00554 0.00552 0.88327 D30 -1.13181 0.00017 0.00000 0.01131 0.01142 -1.12039 D31 1.02382 0.00002 0.00000 0.00725 0.00717 1.03099 D32 -1.25631 -0.00004 0.00000 0.00174 0.00171 -1.25460 D33 3.01732 0.00006 0.00000 0.00751 0.00761 3.02492 D34 -1.00986 0.00002 0.00000 0.00721 0.00713 -1.00272 D35 2.99320 -0.00004 0.00000 0.00169 0.00167 2.99487 D36 0.98364 0.00005 0.00000 0.00746 0.00757 0.99121 D37 0.95681 -0.00011 0.00000 -0.01428 -0.01436 0.94245 D38 -2.91348 -0.00021 0.00000 -0.00709 -0.00710 -2.92058 D39 -1.10847 -0.00008 0.00000 -0.00771 -0.00776 -1.11623 D40 -3.05069 0.00003 0.00000 -0.00853 -0.00864 -3.05933 D41 -0.63779 -0.00007 0.00000 -0.00134 -0.00138 -0.63917 D42 1.16722 0.00006 0.00000 -0.00196 -0.00204 1.16518 D43 -1.05511 -0.00012 0.00000 -0.01250 -0.01270 -1.06781 D44 1.35779 -0.00022 0.00000 -0.00531 -0.00544 1.35235 D45 -3.12038 -0.00008 0.00000 -0.00593 -0.00610 -3.12649 D46 0.59010 0.00027 0.00000 -0.11237 -0.11243 0.47767 D47 2.76908 0.00000 0.00000 -0.11298 -0.11305 2.65603 D48 -1.46454 0.00005 0.00000 -0.11195 -0.11202 -1.57657 D49 3.10750 -0.00013 0.00000 -0.00005 -0.00005 3.10745 D50 -1.03377 -0.00022 0.00000 -0.00399 -0.00399 -1.03777 D51 1.02383 -0.00011 0.00000 -0.00002 -0.00011 1.02372 D52 0.68971 -0.00008 0.00000 -0.00742 -0.00745 0.68226 D53 2.83162 -0.00016 0.00000 -0.01136 -0.01139 2.82023 D54 -1.39396 -0.00006 0.00000 -0.00739 -0.00751 -1.40147 D55 -1.03442 0.00007 0.00000 -0.00217 -0.00219 -1.03661 D56 1.10749 -0.00002 0.00000 -0.00611 -0.00613 1.10136 D57 -3.11809 0.00008 0.00000 -0.00214 -0.00225 -3.12034 D58 1.80864 -0.00044 0.00000 -0.00537 -0.00533 1.80331 D59 -0.42885 -0.00008 0.00000 0.00013 0.00015 -0.42870 D60 -2.42968 -0.00017 0.00000 -0.00180 -0.00185 -2.43153 D61 -0.73773 -0.00004 0.00000 -0.00139 -0.00139 -0.73912 D62 1.43485 -0.00002 0.00000 -0.00349 -0.00353 1.43132 D63 -2.78473 -0.00020 0.00000 -0.00513 -0.00527 -2.79001 D64 0.27176 -0.00011 0.00000 -0.00333 -0.00340 0.26836 D65 -1.84256 -0.00028 0.00000 -0.00528 -0.00539 -1.84795 D66 2.38169 -0.00016 0.00000 -0.00383 -0.00385 2.37784 D67 0.62636 0.00001 0.00000 -0.00147 -0.00147 0.62490 D68 -2.59419 0.00002 0.00000 -0.00414 -0.00413 -2.59832 D69 2.30885 0.00040 0.00000 0.13076 0.13050 2.43935 D70 2.27724 -0.00000 0.00000 -0.02074 -0.02052 2.25672 D71 -1.89965 -0.00005 0.00000 -0.02088 -0.02058 -1.92024 D72 0.19673 -0.00013 0.00000 -0.02347 -0.02314 0.17359 D73 0.68898 -0.00010 0.00000 0.01319 0.01355 0.70253 D74 -1.48519 -0.00011 0.00000 0.01105 0.01135 -1.47384 D75 2.88165 0.00016 0.00000 0.01352 0.01378 2.89543 Item Value Threshold Converged? Maximum Force 0.000688 0.000015 NO RMS Force 0.000176 0.000010 NO Maximum Displacement 0.083835 0.000060 NO RMS Displacement 0.018428 0.000040 NO Predicted change in Energy=-4.822923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057579 0.144100 0.116656 2 6 0 0.074696 -0.283456 1.583079 3 6 0 1.510605 -0.197459 2.111537 4 1 0 1.572522 -0.506236 3.161775 5 1 0 2.183663 -0.843610 1.533914 6 1 0 1.896678 0.827232 2.041433 7 1 0 -0.581317 0.343594 2.204113 8 1 0 -0.294776 -1.313221 1.695309 9 6 0 -1.488061 0.046861 -0.429416 10 1 0 -1.850009 -0.991217 -0.357766 11 1 0 -2.150170 0.649191 0.208899 12 6 0 -1.583157 0.525167 -1.879870 13 6 0 -2.877031 0.527037 -2.527239 14 6 0 -4.026026 1.249522 -1.867636 15 1 0 -4.936243 1.206191 -2.470262 16 1 0 -4.245954 0.853551 -0.872851 17 1 0 -3.720277 2.299645 -1.753877 18 1 0 -2.837072 0.668489 -3.604743 19 1 0 -0.823102 0.038071 -2.503594 20 1 0 0.291990 1.178783 -0.005478 21 1 0 0.608155 -0.478792 -0.500794 22 1 0 -1.290322 1.729771 -1.835803 23 8 0 -0.900714 3.120645 -1.713905 24 6 0 -0.678911 3.500984 -3.013187 25 1 0 -1.208500 4.439780 -3.307485 26 1 0 0.395052 3.687772 -3.268570 27 1 0 -1.016768 2.743530 -3.768106 28 35 0 -3.719338 -1.645304 -2.726911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533198 0.000000 3 C 2.560353 1.532481 0.000000 4 H 3.514671 2.187554 1.096438 0.000000 5 H 2.829727 2.182643 1.097345 1.771226 0.000000 6 H 2.826757 2.182507 1.097251 1.771547 1.769646 7 H 2.161383 1.099649 2.162740 2.505663 3.082812 8 H 2.161526 1.099783 2.162769 2.507697 2.527695 9 C 1.534252 2.569330 3.938036 4.750761 4.257835 10 H 2.174127 2.823526 4.245142 4.933162 4.457662 11 H 2.154661 2.776370 4.211664 4.890084 4.771397 12 C 2.541401 3.923565 5.101458 6.036579 5.264637 13 C 3.884087 5.124871 6.426078 7.295961 6.631912 14 C 4.572521 5.574350 6.970068 7.727962 7.383223 15 H 5.623303 6.614993 8.032742 8.775891 8.421886 16 H 4.361758 5.098274 6.568802 7.209846 7.071976 17 H 4.643342 5.675342 6.966999 7.749214 7.452928 18 H 4.674332 6.024790 7.233810 8.161511 7.341664 19 H 2.731846 4.196465 5.176977 6.175086 5.110721 20 H 1.098947 2.169994 2.803714 3.809270 3.168316 21 H 1.101109 2.159922 2.778099 3.787501 2.599107 22 H 2.801090 4.195845 5.209693 6.178300 5.481410 23 O 3.594670 4.838329 5.608767 6.560748 5.981390 24 C 4.631484 6.001298 6.688442 7.697851 6.909845 25 H 5.612685 6.919044 7.633040 8.605142 7.928437 26 H 4.921610 6.277880 6.729415 7.766947 6.840790 27 H 4.771631 6.244127 7.043240 8.080139 7.156937 28 Br 4.969540 5.901300 7.270429 7.998617 7.324123 6 7 8 9 10 6 H 0.000000 7 H 2.529986 0.000000 8 H 3.082826 1.756709 0.000000 9 C 4.262691 2.801020 2.790737 0.000000 10 H 4.806306 3.155080 2.595681 1.101701 0.000000 11 H 4.445994 2.556476 3.082688 1.099380 1.761290 12 C 5.251392 4.208987 4.221553 1.530241 2.165048 13 C 6.614467 5.262095 5.280578 2.561380 2.840155 14 C 7.108979 5.409794 5.760596 3.155335 3.469246 15 H 8.196817 6.446645 6.726265 4.171218 4.337750 16 H 6.798947 4.812206 5.186729 2.907466 3.067415 17 H 6.937043 5.417093 6.056711 3.436863 4.034452 18 H 7.369729 6.239936 6.203306 3.505561 3.777800 19 H 5.355115 4.723803 4.442512 2.178179 2.592017 20 H 2.624587 2.518432 3.073607 2.151639 3.069392 21 H 3.135109 3.067195 2.516828 2.162296 2.515076 22 H 5.099462 4.329561 4.766516 2.202093 3.146684 23 O 5.214183 4.812992 5.625751 3.382756 4.432570 24 C 6.271507 6.099087 6.744930 4.388800 5.348140 25 H 7.162650 6.895637 7.678533 5.259199 6.213542 26 H 6.215602 6.487456 7.079964 4.986295 5.950295 27 H 6.775774 6.451102 6.843056 4.317522 5.125724 28 Br 7.771112 6.173970 5.603030 3.622224 3.087891 11 12 13 14 15 11 H 0.000000 12 C 2.167912 0.000000 13 C 2.833673 1.446789 0.000000 14 C 2.862033 2.548028 1.509055 0.000000 15 H 3.905170 3.472108 2.169066 1.092488 0.000000 16 H 2.367331 2.865730 2.171995 1.093051 1.775549 17 H 3.006946 2.780634 2.109808 1.099628 1.785335 18 H 3.875058 2.137295 1.087484 2.183746 2.445953 19 H 3.080941 1.097260 2.111462 3.482927 4.275926 20 H 2.508101 2.730702 4.102041 4.702967 5.780167 21 H 3.063391 2.776983 4.155080 5.131370 6.120320 22 H 2.467347 1.240469 2.107676 2.777720 3.737567 23 O 3.371409 2.688824 3.360675 3.645862 4.530199 24 C 4.547436 3.310220 3.729912 4.193394 4.866798 25 H 5.255499 4.183616 4.324620 4.493258 5.005308 26 H 5.272942 3.980435 4.609375 5.239619 5.934496 27 H 4.635453 2.967720 3.148518 3.859984 4.405688 28 Br 4.043016 3.160964 2.338465 3.035198 3.110908 16 17 18 19 20 16 H 0.000000 17 H 1.773057 0.000000 18 H 3.079355 2.620387 0.000000 19 H 3.878176 3.751056 2.380343 0.000000 20 H 4.631527 4.517911 4.796472 2.963991 0.000000 21 H 5.047369 5.293888 4.777064 2.515323 1.758651 22 H 3.229675 2.497228 2.578353 1.877788 2.481409 23 O 4.127677 2.936933 3.652098 3.183064 2.848173 24 C 4.930897 3.504139 3.609796 3.503177 3.921936 25 H 5.292883 3.647314 4.118646 4.491082 4.877378 26 H 5.942324 4.599687 4.435731 3.922933 4.117453 27 H 4.730979 3.400458 2.765138 2.992659 4.280029 28 Br 3.155811 4.063179 2.627284 3.357351 5.610029 21 22 23 24 25 21 H 0.000000 22 H 3.203781 0.000000 23 O 4.087086 1.449546 0.000000 24 C 4.879270 2.212974 1.371856 0.000000 25 H 5.947277 3.084914 2.091494 1.117324 0.000000 26 H 5.006621 2.954162 2.101815 1.119600 1.771555 27 H 4.868168 2.199166 2.091752 1.121511 1.768105 28 Br 5.004352 4.252684 5.628951 5.984182 6.608299 26 27 28 26 H 0.000000 27 H 1.770414 0.000000 28 Br 6.757462 5.258311 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 -2.330362 -0.672609 0.260887 2 6 0 -3.198152 -1.726476 -0.436968 3 6 0 -4.603697 -1.846300 0.161851 4 1 0 -5.200272 -2.604461 -0.359174 5 1 0 -4.559114 -2.127629 1.221583 6 1 0 -5.143668 -0.893369 0.096173 7 1 0 -3.276224 -1.481601 -1.506159 8 1 0 -2.694642 -2.702862 -0.385306 9 6 0 -0.914796 -0.554387 -0.318876 10 1 0 -0.389648 -1.519064 -0.233051 11 1 0 -0.991724 -0.339620 -1.394326 12 6 0 -0.098916 0.538279 0.375427 13 6 0 1.248949 0.795876 -0.082941 14 6 0 1.482823 1.090535 -1.544354 15 1 0 2.533843 1.300468 -1.756047 16 1 0 1.153143 0.271258 -2.188448 17 1 0 0.882448 1.978002 -1.791610 18 1 0 1.835798 1.422009 0.585031 19 1 0 -0.136605 0.422118 1.465870 20 1 0 -2.814594 0.312043 0.200368 21 1 0 -2.262850 -0.915131 1.332832 22 1 0 -0.692216 1.594390 0.108239 23 8 0 -1.458534 2.782643 -0.211127 24 6 0 -0.939890 3.729309 0.635527 25 1 0 -0.643348 4.678861 0.126777 26 1 0 -1.629789 4.049752 1.457026 27 1 0 -0.009826 3.397111 1.166952 28 35 0 2.623766 -1.063680 0.263970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7884932 0.3965584 0.2849219 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 784.2046032886 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.001438 -0.000326 -0.004065 Ang= 0.50 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= 14217987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1833 177. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 2171 1541. Error on total polarization charges = 0.01237 SCF Done: E(RB3LYP) = -2962.69816892 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018301 0.000038922 0.000005915 2 6 -0.000013432 -0.000003607 0.000017822 3 6 -0.000002017 -0.000008038 -0.000002276 4 1 -0.000003444 0.000014321 0.000007750 5 1 0.000001712 0.000012839 0.000008785 6 1 -0.000006223 0.000010836 0.000005333 7 1 0.000013978 0.000018924 0.000007666 8 1 -0.000012310 0.000012638 0.000011942 9 6 0.000021162 0.000019041 -0.000013275 10 1 0.000098604 0.000005347 0.000029029 11 1 -0.000054629 -0.000001460 0.000031235 12 6 -0.000202259 0.000007672 0.000327871 13 6 -0.000188253 0.000352151 0.000112679 14 6 0.000044805 -0.000242663 -0.000253671 15 1 -0.000013886 0.000053901 0.000021217 16 1 0.000057960 0.000097820 0.000073745 17 1 -0.000114584 0.000157284 0.000091930 18 1 0.000010081 -0.000020387 0.000014316 19 1 0.000011404 -0.000039066 -0.000043925 20 1 -0.000033968 -0.000030293 -0.000044630 21 1 0.000015488 0.000002461 0.000006065 22 1 0.000769159 -0.000061730 -0.000504491 23 8 -0.000284432 -0.000148356 0.000098283 24 6 0.000088054 0.000010274 0.000063369 25 1 -0.000046377 -0.000032464 -0.000007254 26 1 -0.000016709 0.000030520 0.000047115 27 1 -0.000120924 0.000051970 0.000033959 28 35 -0.000000659 -0.000308858 -0.000146506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769159 RMS 0.000140531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201880 RMS 0.000051376 Search for a saddle point. Step number 102 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04634 -0.00001 0.00032 0.00180 0.00213 Eigenvalues --- 0.00261 0.00269 0.00308 0.00466 0.00827 Eigenvalues --- 0.01461 0.01518 0.02084 0.02718 0.02761 Eigenvalues --- 0.03231 0.03608 0.03711 0.03965 0.03993 Eigenvalues --- 0.04011 0.04063 0.04196 0.04570 0.04712 Eigenvalues --- 0.04720 0.05005 0.05696 0.05969 0.06521 Eigenvalues --- 0.06823 0.07047 0.07233 0.07309 0.07482 Eigenvalues --- 0.07569 0.08212 0.08671 0.09930 0.10861 Eigenvalues --- 0.11416 0.11836 0.12485 0.12576 0.13417 Eigenvalues --- 0.13526 0.13620 0.14416 0.15268 0.16120 Eigenvalues --- 0.16560 0.18096 0.19877 0.22409 0.22794 Eigenvalues --- 0.26780 0.27346 0.27549 0.27773 0.28397 Eigenvalues --- 0.29376 0.30915 0.31186 0.32102 0.32233 Eigenvalues --- 0.32407 0.32853 0.33228 0.33298 0.33326 Eigenvalues --- 0.33462 0.33513 0.33668 0.33699 0.34475 Eigenvalues --- 0.35181 0.37809 0.40400 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70486 0.46059 0.40769 -0.11788 -0.11527 A35 D61 D63 D52 R23 1 -0.08688 -0.07946 -0.07624 -0.06814 0.06671 RFO step: Lambda0=8.421782272D-07 Lambda=-8.20446347D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551488 RMS(Int)= 0.04772573 Iteration 2 RMS(Cart)= 0.00610081 RMS(Int)= 0.01739250 Iteration 3 RMS(Cart)= 0.00386676 RMS(Int)= 0.00037564 Iteration 4 RMS(Cart)= 0.00015798 RMS(Int)= 0.00037012 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00037012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89732 0.00003 0.00000 -0.00024 -0.00024 2.89709 R2 2.89932 -0.00005 0.00000 -0.00009 -0.00009 2.89922 R3 2.07671 -0.00004 0.00000 -0.00065 -0.00065 2.07605 R4 2.08079 0.00001 0.00000 0.00021 0.00021 2.08100 R5 2.89597 -0.00000 0.00000 0.00009 0.00009 2.89606 R6 2.07804 0.00001 0.00000 0.00005 0.00005 2.07809 R7 2.07829 -0.00000 0.00000 0.00001 0.00001 2.07830 R8 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R9 2.07368 -0.00000 0.00000 -0.00003 -0.00003 2.07365 R10 2.07350 0.00000 0.00000 0.00005 0.00005 2.07355 R11 2.08191 -0.00004 0.00000 -0.00039 -0.00039 2.08152 R12 2.07753 0.00005 0.00000 0.00035 0.00035 2.07788 R13 2.89174 0.00004 0.00000 0.00061 0.00061 2.89235 R14 2.73404 0.00020 0.00000 0.00315 0.00329 2.73733 R15 2.07352 0.00005 0.00000 0.00039 0.00039 2.07391 R16 2.34415 -0.00005 0.00000 -0.01874 -0.01835 2.32580 R17 2.85170 -0.00004 0.00000 -0.00100 -0.00105 2.85065 R18 2.05505 -0.00002 0.00000 -0.00077 -0.00077 2.05428 R19 4.41906 0.00020 0.00000 0.01461 0.01463 4.43369 R20 2.06450 -0.00000 0.00000 -0.00008 -0.00008 2.06442 R21 2.06557 -0.00000 0.00000 0.00044 0.00049 2.06605 R22 2.07800 0.00012 0.00000 0.00148 0.00109 2.07908 R23 5.96362 0.00012 0.00000 0.02794 0.02791 5.99152 R24 6.42593 -0.00001 0.00000 -0.06489 -0.06504 6.36089 R25 2.73924 -0.00016 0.00000 0.02571 0.02611 2.76535 R26 2.59243 -0.00009 0.00000 -0.00368 -0.00358 2.58886 R27 2.11144 -0.00001 0.00000 0.00087 0.00087 2.11230 R28 2.11574 -0.00001 0.00000 0.00073 0.00073 2.11647 R29 2.11935 -0.00002 0.00000 0.00104 0.00073 2.12008 A1 1.98579 -0.00003 0.00000 0.00173 0.00173 1.98752 A2 1.91921 0.00002 0.00000 0.00098 0.00098 1.92020 A3 1.90331 0.00003 0.00000 0.00066 0.00066 1.90397 A4 1.89304 -0.00001 0.00000 -0.00346 -0.00346 1.88958 A5 1.90527 0.00001 0.00000 -0.00026 -0.00027 1.90501 A6 1.85248 -0.00001 0.00000 0.00023 0.00023 1.85271 A7 1.97687 0.00002 0.00000 -0.00079 -0.00079 1.97608 A8 1.90676 -0.00001 0.00000 -0.00054 -0.00054 1.90621 A9 1.90681 0.00001 0.00000 0.00145 0.00145 1.90826 A10 1.90946 -0.00001 0.00000 -0.00054 -0.00054 1.90892 A11 1.90936 -0.00000 0.00000 0.00028 0.00029 1.90965 A12 1.85030 0.00000 0.00000 0.00020 0.00020 1.85050 A13 1.94703 -0.00000 0.00000 0.00025 0.00025 1.94728 A14 1.93922 0.00001 0.00000 0.00005 0.00005 1.93927 A15 1.93912 -0.00000 0.00000 -0.00022 -0.00022 1.93890 A16 1.87941 0.00000 0.00000 0.00016 0.00016 1.87957 A17 1.88002 -0.00000 0.00000 -0.00013 -0.00013 1.87989 A18 1.87596 0.00000 0.00000 -0.00012 -0.00012 1.87584 A19 1.92078 -0.00005 0.00000 0.00069 0.00070 1.92148 A20 1.89668 -0.00000 0.00000 0.00016 0.00014 1.89682 A21 1.95573 0.00001 0.00000 -0.00509 -0.00509 1.95063 A22 1.85523 0.00000 0.00000 0.00094 0.00094 1.85617 A23 1.91319 0.00007 0.00000 0.00607 0.00607 1.91927 A24 1.91948 -0.00004 0.00000 -0.00252 -0.00253 1.91695 A25 2.07157 0.00004 0.00000 0.00244 0.00192 2.07348 A26 1.93585 0.00005 0.00000 0.00024 0.00054 1.93639 A27 1.82884 -0.00007 0.00000 -0.00642 -0.00717 1.82167 A28 1.94518 -0.00003 0.00000 -0.00234 -0.00246 1.94272 A29 1.79852 0.00000 0.00000 0.00618 0.00758 1.80610 A30 1.86268 -0.00000 0.00000 -0.00020 -0.00046 1.86222 A31 2.07826 0.00003 0.00000 0.00464 0.00500 2.08326 A32 1.99397 -0.00003 0.00000 0.00122 0.00117 1.99513 A33 1.93813 -0.00003 0.00000 -0.01132 -0.01172 1.92641 A34 1.98099 0.00001 0.00000 0.00319 0.00302 1.98401 A35 1.78015 0.00003 0.00000 0.00709 0.00708 1.78723 A36 1.62028 -0.00002 0.00000 -0.00931 -0.00928 1.61100 A37 1.95441 0.00006 0.00000 0.00145 0.00149 1.95590 A38 1.95796 -0.00007 0.00000 -0.00140 -0.00142 1.95654 A39 1.86578 0.00011 0.00000 0.00818 0.00812 1.87391 A40 1.89654 0.00002 0.00000 0.00120 0.00121 1.89775 A41 1.90350 -0.00004 0.00000 -0.00316 -0.00343 1.90008 A42 1.88362 -0.00008 0.00000 -0.00666 -0.00637 1.87725 A43 1.28553 0.00005 0.00000 0.00053 0.00052 1.28605 A44 1.85922 -0.00008 0.00000 -0.00768 -0.00831 1.85091 A45 3.08189 -0.00005 0.00000 -0.00238 -0.00439 3.07750 A46 1.80270 0.00013 0.00000 -0.00622 -0.00461 1.79810 A47 1.98862 0.00004 0.00000 0.00270 0.00277 1.99139 A48 2.00136 -0.00005 0.00000 0.00160 0.00125 2.00261 A49 1.98402 -0.00004 0.00000 -0.00275 -0.00219 1.98183 A50 1.82802 0.00002 0.00000 -0.00012 -0.00011 1.82791 A51 1.82078 -0.00005 0.00000 -0.00471 -0.00535 1.81543 A52 1.82152 0.00008 0.00000 0.00295 0.00325 1.82477 A53 1.49969 0.00008 0.00000 0.02556 0.02453 1.52422 A54 0.75884 -0.00005 0.00000 -0.00487 -0.00485 0.75399 D1 3.12978 0.00001 0.00000 -0.01362 -0.01362 3.11616 D2 -1.02024 -0.00000 0.00000 -0.01524 -0.01524 -1.03549 D3 0.99669 -0.00000 0.00000 -0.01450 -0.01450 0.98219 D4 -1.02610 -0.00002 0.00000 -0.01616 -0.01616 -1.04226 D5 1.10707 -0.00003 0.00000 -0.01778 -0.01778 1.08928 D6 3.12400 -0.00003 0.00000 -0.01704 -0.01704 3.10696 D7 0.99843 -0.00000 0.00000 -0.01495 -0.01495 0.98347 D8 3.13159 -0.00001 0.00000 -0.01657 -0.01657 3.11502 D9 -1.13466 -0.00001 0.00000 -0.01583 -0.01583 -1.15049 D10 -1.04041 -0.00001 0.00000 -0.01524 -0.01524 -1.05564 D11 0.98451 -0.00003 0.00000 -0.01364 -0.01364 0.97087 D12 3.10923 -0.00008 0.00000 -0.02000 -0.02000 3.08924 D13 3.10104 -0.00000 0.00000 -0.01513 -0.01513 3.08591 D14 -1.15723 -0.00002 0.00000 -0.01353 -0.01353 -1.17076 D15 0.96749 -0.00007 0.00000 -0.01988 -0.01988 0.94761 D16 1.08986 0.00001 0.00000 -0.01339 -0.01339 1.07647 D17 3.11478 -0.00001 0.00000 -0.01179 -0.01179 3.10298 D18 -1.04369 -0.00006 0.00000 -0.01815 -0.01815 -1.06184 D19 3.13872 -0.00001 0.00000 0.00044 0.00044 3.13916 D20 -1.04709 -0.00001 0.00000 0.00085 0.00085 -1.04624 D21 1.04062 -0.00001 0.00000 0.00058 0.00058 1.04121 D22 1.00706 -0.00000 0.00000 0.00207 0.00207 1.00913 D23 3.10443 -0.00000 0.00000 0.00248 0.00248 3.10691 D24 -1.09104 0.00000 0.00000 0.00221 0.00221 -1.08882 D25 -1.01280 0.00000 0.00000 0.00197 0.00197 -1.01084 D26 1.08457 0.00001 0.00000 0.00238 0.00238 1.08695 D27 -3.11089 0.00001 0.00000 0.00211 0.00211 -3.10879 D28 -3.11432 0.00006 0.00000 0.02715 0.02671 -3.08761 D29 0.88327 0.00001 0.00000 0.02802 0.02795 0.91122 D30 -1.12039 0.00003 0.00000 0.03163 0.03212 -1.08827 D31 1.03099 0.00006 0.00000 0.02544 0.02501 1.05600 D32 -1.25460 0.00001 0.00000 0.02631 0.02625 -1.22835 D33 3.02492 0.00003 0.00000 0.02992 0.03042 3.05534 D34 -1.00272 0.00004 0.00000 0.02222 0.02179 -0.98094 D35 2.99487 -0.00001 0.00000 0.02309 0.02303 3.01790 D36 0.99121 0.00001 0.00000 0.02670 0.02719 1.01840 D37 0.94245 -0.00009 0.00000 -0.02668 -0.02679 0.91565 D38 -2.92058 -0.00007 0.00000 -0.01337 -0.01323 -2.93380 D39 -1.11623 -0.00014 0.00000 -0.03027 -0.03024 -1.14647 D40 -3.05933 -0.00001 0.00000 -0.02639 -0.02669 -3.08602 D41 -0.63917 0.00001 0.00000 -0.01308 -0.01312 -0.65229 D42 1.16518 -0.00005 0.00000 -0.02997 -0.03014 1.13504 D43 -1.06781 -0.00002 0.00000 -0.02433 -0.02424 -1.09205 D44 1.35235 -0.00000 0.00000 -0.01102 -0.01067 1.34168 D45 -3.12649 -0.00007 0.00000 -0.02791 -0.02769 3.12901 D46 0.47767 0.00002 0.00000 -0.49180 -0.49181 -0.01414 D47 2.65603 0.00003 0.00000 -0.48903 -0.48935 2.16668 D48 -1.57657 0.00000 0.00000 -0.48891 -0.48881 -2.06538 D49 3.10745 -0.00001 0.00000 0.00491 0.00523 3.11268 D50 -1.03777 0.00001 0.00000 0.00653 0.00686 -1.03091 D51 1.02372 -0.00006 0.00000 0.00274 0.00337 1.02709 D52 0.68226 -0.00001 0.00000 -0.00753 -0.00754 0.67473 D53 2.82023 0.00001 0.00000 -0.00592 -0.00590 2.81433 D54 -1.40147 -0.00006 0.00000 -0.00971 -0.00939 -1.41085 D55 -1.03661 -0.00001 0.00000 -0.00128 -0.00128 -1.03789 D56 1.10136 0.00002 0.00000 0.00033 0.00036 1.10172 D57 -3.12034 -0.00006 0.00000 -0.00345 -0.00313 -3.12347 D58 1.80331 0.00001 0.00000 0.00319 0.00330 1.80661 D59 -0.42870 -0.00003 0.00000 -0.00064 -0.00067 -0.42938 D60 -2.43153 -0.00004 0.00000 -0.00262 -0.00245 -2.43397 D61 -0.73912 -0.00001 0.00000 0.00262 0.00260 -0.73652 D62 1.43132 0.00003 0.00000 0.00439 0.00441 1.43573 D63 -2.79001 -0.00005 0.00000 -0.00241 -0.00252 -2.79253 D64 0.26836 0.00007 0.00000 0.01417 0.01420 0.28256 D65 -1.84795 -0.00004 0.00000 0.00939 0.00957 -1.83838 D66 2.37784 0.00000 0.00000 0.01343 0.01354 2.39138 D67 0.62490 0.00002 0.00000 -0.00060 -0.00059 0.62431 D68 -2.59832 0.00017 0.00000 0.01798 0.01633 -2.58199 D69 2.43935 0.00012 0.00000 0.52694 0.52655 2.96591 D70 2.25672 -0.00001 0.00000 0.01378 0.01453 2.27125 D71 -1.92024 0.00000 0.00000 0.01704 0.01759 -1.90265 D72 0.17359 0.00004 0.00000 0.02008 0.02120 0.19479 D73 0.70253 0.00006 0.00000 0.00959 0.01008 0.71261 D74 -1.47384 0.00007 0.00000 0.01124 0.01173 -1.46211 D75 2.89543 0.00004 0.00000 0.01201 0.01263 2.90805 Item Value Threshold Converged? Maximum Force 0.000202 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.118205 0.000060 NO RMS Displacement 0.026417 0.000040 NO Predicted change in Energy=-8.480334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061100 0.135595 0.110547 2 6 0 0.069951 -0.259929 1.585910 3 6 0 1.509181 -0.182421 2.106727 4 1 0 1.571395 -0.468046 3.163480 5 1 0 2.170707 -0.850734 1.541151 6 1 0 1.909187 0.834931 2.011826 7 1 0 -0.573658 0.392178 2.194031 8 1 0 -0.314572 -1.280910 1.724734 9 6 0 -1.490628 0.029432 -0.436224 10 1 0 -1.849706 -1.008917 -0.357601 11 1 0 -2.155411 0.635570 0.195998 12 6 0 -1.579510 0.504620 -1.888436 13 6 0 -2.875297 0.533416 -2.535236 14 6 0 -4.020323 1.251993 -1.865810 15 1 0 -4.930944 1.224063 -2.468656 16 1 0 -4.241318 0.841941 -0.876699 17 1 0 -3.715611 2.300395 -1.729968 18 1 0 -2.835224 0.683255 -3.611190 19 1 0 -0.832975 -0.001902 -2.513383 20 1 0 0.287332 1.167315 -0.034614 21 1 0 0.604792 -0.500470 -0.493352 22 1 0 -1.255535 1.691066 -1.842063 23 8 0 -0.860448 3.092299 -1.694154 24 6 0 -0.680799 3.500776 -2.989405 25 1 0 -1.207680 4.452899 -3.244934 26 1 0 0.385820 3.678336 -3.281238 27 1 0 -1.062158 2.767211 -3.747759 28 35 0 -3.717434 -1.643340 -2.774458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533072 0.000000 3 C 2.559620 1.532528 0.000000 4 H 3.514232 2.187779 1.096439 0.000000 5 H 2.828505 2.182712 1.097331 1.771320 0.000000 6 H 2.825944 2.182410 1.097277 1.771485 1.769575 7 H 2.160893 1.099676 2.162408 2.506207 3.082633 8 H 2.162484 1.099787 2.163023 2.507510 2.528906 9 C 1.534203 2.570634 3.938317 4.751983 4.253244 10 H 2.174438 2.832543 4.247132 4.939077 4.449045 11 H 2.154859 2.772366 4.212984 4.890093 4.768002 12 C 2.537258 3.921267 5.096407 6.032921 5.259580 13 C 3.883057 5.127155 6.425254 7.297353 6.632870 14 C 4.563746 5.561530 6.958018 7.714895 7.372768 15 H 5.617155 6.606866 8.024184 8.767246 8.415271 16 H 4.352907 5.085823 6.558841 7.199080 7.058698 17 H 4.629180 5.646307 6.941402 7.717677 7.434957 18 H 4.674079 6.028224 7.233106 8.163329 7.345685 19 H 2.738558 4.205479 5.183020 6.182642 5.116822 20 H 1.098601 2.170341 2.810702 3.814582 3.178469 21 H 1.101220 2.160381 2.771188 3.782564 2.591134 22 H 2.767463 4.161045 5.171707 6.140746 5.444816 23 O 3.554997 4.781412 5.548481 6.495116 5.933180 24 C 4.617160 5.969927 6.658267 7.660412 6.898744 25 H 5.586860 6.868780 7.583390 8.544397 7.902445 26 H 4.924931 6.268878 6.722912 7.754512 6.852279 27 H 4.776405 6.236447 7.041812 8.072652 7.177292 28 Br 4.985644 5.938933 7.299162 8.038168 7.343223 6 7 8 9 10 6 H 0.000000 7 H 2.528586 0.000000 8 H 3.082905 1.756869 0.000000 9 C 4.266206 2.809032 2.787444 0.000000 10 H 4.810741 3.178395 2.601295 1.101493 0.000000 11 H 4.456224 2.559946 3.065717 1.099565 1.761893 12 C 5.243296 4.206058 4.224119 1.530563 2.169621 13 C 6.607417 5.261507 5.291166 2.564597 2.858798 14 C 7.097118 5.394543 5.748061 3.152416 3.478216 15 H 8.186179 6.435730 6.720885 4.170575 4.351641 16 H 6.795022 4.804519 5.166555 2.901807 3.068378 17 H 6.912811 5.376888 6.027253 3.432433 4.039374 18 H 7.358719 6.236987 6.219624 3.509392 3.797438 19 H 5.356982 4.730993 4.457156 2.179009 2.587512 20 H 2.632263 2.511773 3.074313 2.148770 3.067122 21 H 3.124205 3.067181 2.524722 2.162140 2.510281 22 H 5.059732 4.294430 4.737098 2.189219 3.137926 23 O 5.147900 4.742456 5.577790 3.370560 4.425492 24 C 6.231136 6.045070 6.724712 4.384608 5.350707 25 H 7.101976 6.817168 7.640144 5.247473 6.211306 26 H 6.198557 6.457399 7.081272 4.992961 5.959494 27 H 6.762796 6.417498 6.847945 4.318019 5.135421 28 Br 7.791611 6.221941 5.652748 3.636505 3.119632 11 12 13 14 15 11 H 0.000000 12 C 2.166489 0.000000 13 C 2.826359 1.448531 0.000000 14 C 2.847617 2.552773 1.508499 0.000000 15 H 3.892336 3.476544 2.169587 1.092443 0.000000 16 H 2.354628 2.867510 2.170701 1.093307 1.776493 17 H 2.985834 2.795147 2.115844 1.100204 1.783587 18 H 3.867699 2.139301 1.087076 2.185011 2.447427 19 H 3.081550 1.097468 2.111426 3.485798 4.277655 20 H 2.510563 2.713101 4.081318 4.681489 5.758314 21 H 3.063416 2.779864 4.165241 5.132881 6.125375 22 H 2.465267 1.230758 2.108144 2.799537 3.757571 23 O 3.359333 2.692746 3.363765 3.660738 4.545227 24 C 4.531079 3.316137 3.718510 4.179942 4.849570 25 H 5.225916 4.191331 4.318212 4.478699 4.989056 26 H 5.273276 3.984331 4.591505 5.225388 5.911998 27 H 4.614359 2.973896 3.122102 3.819471 4.357168 28 Br 4.056717 3.157449 2.346208 3.049645 3.128597 16 17 18 19 20 16 H 0.000000 17 H 1.769610 0.000000 18 H 3.078916 2.632341 0.000000 19 H 3.873964 3.771458 2.384034 0.000000 20 H 4.617753 4.492398 4.772480 2.960819 0.000000 21 H 5.043194 5.295276 4.791225 2.529085 1.758616 22 H 3.250821 2.536892 2.576996 1.869590 2.433439 23 O 4.142779 2.963165 3.657630 3.200933 2.788734 24 C 4.920388 3.498168 3.600915 3.538150 3.887557 25 H 5.277358 3.635672 4.122288 4.529991 4.830763 26 H 5.936105 4.596401 4.410726 3.952115 4.105543 27 H 4.696456 3.366038 2.739578 3.040427 4.262421 28 Br 3.170578 4.079707 2.625159 3.329052 5.607556 21 22 23 24 25 21 H 0.000000 22 H 3.175322 0.000000 23 O 4.061632 1.463361 0.000000 24 C 4.888046 2.218505 1.369964 0.000000 25 H 5.949128 3.098073 2.092061 1.117782 0.000000 26 H 5.028188 2.952035 2.101299 1.119987 1.772149 27 H 4.903838 2.197080 2.088938 1.121897 1.765093 28 Br 5.019088 4.248361 5.635220 5.977398 6.609413 26 27 28 26 H 0.000000 27 H 1.773254 0.000000 28 Br 6.738973 5.239348 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 -2.325822 -0.686304 0.265642 2 6 0 -3.210580 -1.714626 -0.448546 3 6 0 -4.607685 -1.841849 0.168343 4 1 0 -5.217525 -2.581447 -0.363887 5 1 0 -4.548963 -2.152155 1.219246 6 1 0 -5.141909 -0.883916 0.136943 7 1 0 -3.303766 -1.437788 -1.508718 8 1 0 -2.713581 -2.695593 -0.433453 9 6 0 -0.911476 -0.572180 -0.317780 10 1 0 -0.391085 -1.539924 -0.240628 11 1 0 -0.990405 -0.347878 -1.391327 12 6 0 -0.095260 0.517357 0.381737 13 6 0 1.242728 0.801481 -0.095026 14 6 0 1.459869 1.093289 -1.559016 15 1 0 2.505294 1.318813 -1.781859 16 1 0 1.135690 0.265866 -2.195883 17 1 0 0.844802 1.969130 -1.814051 18 1 0 1.829326 1.432797 0.567604 19 1 0 -0.110014 0.380523 1.470542 20 1 0 -2.795642 0.305986 0.226235 21 1 0 -2.256277 -0.950183 1.332515 22 1 0 -0.710170 1.557489 0.147693 23 8 0 -1.502668 2.743261 -0.179898 24 6 0 -0.959923 3.709491 0.625477 25 1 0 -0.697107 4.655004 0.090342 26 1 0 -1.614853 4.034926 1.473727 27 1 0 0.000584 3.397993 1.114405 28 35 0 2.647024 -1.043305 0.264707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7990681 0.3926961 0.2844912 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 783.7760103779 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000380 -0.001111 -0.002594 Ang= -0.33 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= 14087667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1762 504. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1583 709. Error on total polarization charges = 0.01233 SCF Done: E(RB3LYP) = -2962.69814089 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071139 -0.000065699 -0.000031382 2 6 0.000006692 0.000073595 0.000030048 3 6 -0.000001484 0.000034033 0.000030168 4 1 -0.000009615 0.000012800 0.000011043 5 1 -0.000006644 -0.000011402 0.000019002 6 1 -0.000006138 -0.000001628 -0.000005261 7 1 -0.000050280 -0.000075652 0.000006458 8 1 0.000036972 -0.000026962 -0.000042206 9 6 -0.000084205 0.000139525 0.000036973 10 1 -0.000069239 0.000016108 -0.000170225 11 1 0.000115752 -0.000099924 0.000004473 12 6 -0.000202229 -0.000482522 0.000011373 13 6 0.000399213 -0.000622533 0.000109100 14 6 -0.000112666 -0.000140558 0.000514531 15 1 0.000033668 -0.000183515 -0.000040237 16 1 -0.000145825 -0.000114281 -0.000206566 17 1 0.000585373 -0.000255440 -0.000429688 18 1 0.000104124 0.000194131 -0.000021920 19 1 -0.000055141 0.000113866 0.000037253 20 1 0.000207164 -0.000063273 0.000151407 21 1 -0.000028631 -0.000037081 0.000054371 22 1 -0.000576342 0.000660932 -0.000233031 23 8 -0.000014364 0.000343491 0.000633540 24 6 -0.000252502 -0.000034215 -0.000291457 25 1 0.000050838 0.000207552 0.000298143 26 1 -0.000077517 -0.000041762 -0.000279820 27 1 0.000335111 -0.000133409 -0.000370573 28 35 -0.000253222 0.000593823 0.000174485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660932 RMS 0.000232033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795809 RMS 0.000192574 Search for a saddle point. Step number 103 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 69 70 72 73 74 75 76 77 78 94 95 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04624 -0.00004 0.00084 0.00178 0.00208 Eigenvalues --- 0.00247 0.00271 0.00316 0.00482 0.00784 Eigenvalues --- 0.01432 0.01551 0.02087 0.02680 0.02755 Eigenvalues --- 0.03214 0.03581 0.03686 0.03964 0.03992 Eigenvalues --- 0.04001 0.04056 0.04178 0.04519 0.04712 Eigenvalues --- 0.04720 0.04941 0.05799 0.06083 0.06537 Eigenvalues --- 0.06835 0.07050 0.07254 0.07307 0.07478 Eigenvalues --- 0.07585 0.08211 0.08672 0.09923 0.10845 Eigenvalues --- 0.11415 0.11815 0.12485 0.12566 0.13412 Eigenvalues --- 0.13513 0.13627 0.14406 0.15300 0.16120 Eigenvalues --- 0.16542 0.18025 0.19853 0.22426 0.22803 Eigenvalues --- 0.26793 0.27342 0.27514 0.27773 0.28398 Eigenvalues --- 0.29374 0.30914 0.31181 0.32102 0.32233 Eigenvalues --- 0.32407 0.32851 0.33226 0.33298 0.33326 Eigenvalues --- 0.33463 0.33513 0.33653 0.33699 0.34475 Eigenvalues --- 0.35180 0.37800 0.40493 Eigenvectors required to have negative eigenvalues: R25 R16 R19 D37 R14 1 0.70187 -0.45823 -0.41003 0.12021 0.11850 A35 D61 D63 D52 R23 1 0.08681 0.07845 0.07625 0.07203 -0.06608 RFO step: Lambda0=2.685036481D-08 Lambda=-1.89077473D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.05467281 RMS(Int)= 0.00817576 Iteration 2 RMS(Cart)= 0.01175595 RMS(Int)= 0.00022783 Iteration 3 RMS(Cart)= 0.00010806 RMS(Int)= 0.00021799 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89709 0.00004 0.00000 0.00070 0.00070 2.89778 R2 2.89922 0.00027 0.00000 -0.00014 -0.00014 2.89909 R3 2.07605 -0.00002 0.00000 0.00098 0.00098 2.07703 R4 2.08100 -0.00002 0.00000 -0.00033 -0.00033 2.08068 R5 2.89606 -0.00000 0.00000 -0.00020 -0.00020 2.89586 R6 2.07809 -0.00001 0.00000 -0.00014 -0.00014 2.07794 R7 2.07830 0.00001 0.00000 -0.00006 -0.00006 2.07824 R8 2.07197 0.00000 0.00000 -0.00002 -0.00002 2.07195 R9 2.07365 -0.00000 0.00000 0.00001 0.00001 2.07366 R10 2.07355 -0.00001 0.00000 -0.00008 -0.00008 2.07348 R11 2.08152 -0.00001 0.00000 -0.00003 -0.00003 2.08150 R12 2.07788 -0.00012 0.00000 -0.00050 -0.00050 2.07738 R13 2.89235 0.00013 0.00000 -0.00081 -0.00081 2.89153 R14 2.73733 -0.00038 0.00000 -0.00231 -0.00191 2.73541 R15 2.07391 -0.00011 0.00000 -0.00041 -0.00041 2.07351 R16 2.32580 0.00075 0.00000 0.01308 0.01296 2.33875 R17 2.85065 -0.00019 0.00000 -0.00050 -0.00040 2.85025 R18 2.05428 0.00005 0.00000 0.00034 0.00034 2.05461 R19 4.43369 -0.00020 0.00000 -0.00486 -0.00488 4.42881 R20 2.06442 -0.00000 0.00000 0.00005 0.00005 2.06446 R21 2.06605 -0.00006 0.00000 -0.00053 -0.00050 2.06556 R22 2.07908 -0.00009 0.00000 -0.00038 -0.00031 2.07878 R23 5.99152 -0.00037 0.00000 -0.02643 -0.02640 5.96513 R24 6.36089 -0.00009 0.00000 -0.29118 -0.29114 6.06975 R25 2.76535 0.00028 0.00000 -0.01523 -0.01533 2.75002 R26 2.58886 0.00054 0.00000 0.00258 0.00220 2.59106 R27 2.11230 0.00008 0.00000 -0.00085 -0.00085 2.11146 R28 2.11647 -0.00000 0.00000 -0.00021 -0.00021 2.11626 R29 2.12008 0.00017 0.00000 0.00066 0.00047 2.12055 A1 1.98752 -0.00028 0.00000 -0.00362 -0.00362 1.98390 A2 1.92020 -0.00006 0.00000 -0.00285 -0.00284 1.91736 A3 1.90397 0.00005 0.00000 -0.00097 -0.00097 1.90299 A4 1.88958 0.00027 0.00000 0.00742 0.00742 1.89700 A5 1.90501 0.00007 0.00000 0.00037 0.00036 1.90537 A6 1.85271 -0.00004 0.00000 -0.00007 -0.00008 1.85263 A7 1.97608 0.00009 0.00000 0.00125 0.00125 1.97733 A8 1.90621 -0.00002 0.00000 0.00067 0.00066 1.90688 A9 1.90826 -0.00005 0.00000 -0.00226 -0.00226 1.90600 A10 1.90892 -0.00002 0.00000 0.00085 0.00085 1.90977 A11 1.90965 -0.00002 0.00000 -0.00043 -0.00043 1.90922 A12 1.85050 0.00001 0.00000 -0.00017 -0.00017 1.85033 A13 1.94728 -0.00001 0.00000 -0.00052 -0.00052 1.94676 A14 1.93927 -0.00000 0.00000 -0.00017 -0.00017 1.93909 A15 1.93890 -0.00000 0.00000 0.00052 0.00052 1.93943 A16 1.87957 0.00000 0.00000 -0.00017 -0.00017 1.87941 A17 1.87989 0.00000 0.00000 0.00010 0.00010 1.87999 A18 1.87584 0.00001 0.00000 0.00026 0.00026 1.87609 A19 1.92148 -0.00021 0.00000 -0.00300 -0.00298 1.91851 A20 1.89682 -0.00022 0.00000 0.00058 0.00054 1.89736 A21 1.95063 0.00080 0.00000 0.00874 0.00872 1.95936 A22 1.85617 0.00013 0.00000 -0.00036 -0.00036 1.85581 A23 1.91927 -0.00041 0.00000 -0.00866 -0.00865 1.91062 A24 1.91695 -0.00012 0.00000 0.00237 0.00234 1.91929 A25 2.07348 -0.00027 0.00000 -0.00482 -0.00504 2.06844 A26 1.93639 -0.00000 0.00000 0.00033 0.00041 1.93680 A27 1.82167 0.00041 0.00000 0.00908 0.00849 1.83016 A28 1.94272 0.00010 0.00000 0.00312 0.00311 1.94584 A29 1.80610 -0.00018 0.00000 -0.01504 -0.01438 1.79172 A30 1.86222 -0.00002 0.00000 0.00826 0.00830 1.87052 A31 2.08326 -0.00018 0.00000 -0.00844 -0.00827 2.07499 A32 1.99513 0.00005 0.00000 0.00084 0.00095 1.99608 A33 1.92641 0.00038 0.00000 0.00970 0.00937 1.93578 A34 1.98401 0.00004 0.00000 -0.00025 -0.00047 1.98354 A35 1.78723 -0.00022 0.00000 -0.00354 -0.00345 1.78378 A36 1.61100 -0.00001 0.00000 0.00650 0.00651 1.61751 A37 1.95590 0.00004 0.00000 0.00098 0.00120 1.95709 A38 1.95654 0.00023 0.00000 0.00140 0.00113 1.95767 A39 1.87391 -0.00038 0.00000 -0.01152 -0.01149 1.86241 A40 1.89775 -0.00014 0.00000 -0.00083 -0.00084 1.89691 A41 1.90008 0.00004 0.00000 0.00605 0.00570 1.90578 A42 1.87725 0.00022 0.00000 0.00420 0.00456 1.88181 A43 1.28605 -0.00020 0.00000 0.00615 0.00625 1.29230 A44 1.85091 0.00058 0.00000 0.03259 0.03197 1.88289 A45 3.07750 -0.00007 0.00000 0.00284 0.00174 3.07925 A46 1.79810 -0.00006 0.00000 0.00473 0.00483 1.80292 A47 1.99139 -0.00045 0.00000 -0.00363 -0.00387 1.98752 A48 2.00261 0.00030 0.00000 -0.00080 -0.00055 2.00205 A49 1.98183 0.00026 0.00000 0.00356 0.00351 1.98534 A50 1.82791 -0.00004 0.00000 0.00077 0.00077 1.82868 A51 1.81543 0.00034 0.00000 0.00402 0.00419 1.81962 A52 1.82477 -0.00043 0.00000 -0.00369 -0.00383 1.82095 A53 1.52422 -0.00043 0.00000 -0.00683 -0.00647 1.51775 A54 0.75399 0.00008 0.00000 0.00426 0.00419 0.75818 D1 3.11616 -0.00003 0.00000 0.00570 0.00570 3.12186 D2 -1.03549 -0.00001 0.00000 0.00813 0.00813 -1.02736 D3 0.98219 -0.00003 0.00000 0.00704 0.00704 0.98924 D4 -1.04226 0.00008 0.00000 0.01068 0.01068 -1.03158 D5 1.08928 0.00010 0.00000 0.01311 0.01311 1.10239 D6 3.10696 0.00007 0.00000 0.01202 0.01202 3.11899 D7 0.98347 0.00002 0.00000 0.00843 0.00843 0.99190 D8 3.11502 0.00005 0.00000 0.01086 0.01086 3.12587 D9 -1.15049 0.00002 0.00000 0.00977 0.00977 -1.14072 D10 -1.05564 -0.00000 0.00000 0.02494 0.02493 -1.03071 D11 0.97087 -0.00009 0.00000 0.02317 0.02316 0.99403 D12 3.08924 0.00012 0.00000 0.03211 0.03211 3.12135 D13 3.08591 0.00006 0.00000 0.02557 0.02558 3.11149 D14 -1.17076 -0.00003 0.00000 0.02380 0.02380 -1.14696 D15 0.94761 0.00019 0.00000 0.03275 0.03276 0.98036 D16 1.07647 -0.00007 0.00000 0.02146 0.02146 1.09793 D17 3.10298 -0.00016 0.00000 0.01969 0.01969 3.12267 D18 -1.06184 0.00006 0.00000 0.02864 0.02864 -1.03320 D19 3.13916 0.00000 0.00000 0.00110 0.00110 3.14026 D20 -1.04624 -0.00000 0.00000 0.00042 0.00042 -1.04582 D21 1.04121 0.00000 0.00000 0.00097 0.00097 1.04218 D22 1.00913 -0.00002 0.00000 -0.00123 -0.00123 1.00790 D23 3.10691 -0.00003 0.00000 -0.00191 -0.00191 3.10500 D24 -1.08882 -0.00002 0.00000 -0.00136 -0.00136 -1.09018 D25 -1.01084 -0.00001 0.00000 -0.00126 -0.00126 -1.01210 D26 1.08695 -0.00001 0.00000 -0.00195 -0.00195 1.08501 D27 -3.10879 -0.00001 0.00000 -0.00139 -0.00139 -3.11018 D28 -3.08761 -0.00015 0.00000 -0.03862 -0.03877 -3.12638 D29 0.91122 -0.00004 0.00000 -0.03893 -0.03894 0.87228 D30 -1.08827 -0.00024 0.00000 -0.05357 -0.05344 -1.14172 D31 1.05600 -0.00014 0.00000 -0.03467 -0.03481 1.02120 D32 -1.22835 -0.00002 0.00000 -0.03498 -0.03498 -1.26333 D33 3.05534 -0.00022 0.00000 -0.04963 -0.04948 3.00586 D34 -0.98094 0.00001 0.00000 -0.03054 -0.03068 -1.01161 D35 3.01790 0.00013 0.00000 -0.03085 -0.03085 2.98705 D36 1.01840 -0.00007 0.00000 -0.04550 -0.04535 0.97305 D37 0.91565 0.00021 0.00000 0.02513 0.02517 0.94082 D38 -2.93380 0.00010 0.00000 0.01444 0.01460 -2.91920 D39 -1.14647 0.00032 0.00000 0.02791 0.02803 -1.11844 D40 -3.08602 0.00005 0.00000 0.02418 0.02411 -3.06191 D41 -0.65229 -0.00006 0.00000 0.01349 0.01354 -0.63875 D42 1.13504 0.00016 0.00000 0.02696 0.02697 1.16201 D43 -1.09205 -0.00003 0.00000 0.02706 0.02736 -1.06468 D44 1.34168 -0.00013 0.00000 0.01638 0.01680 1.35848 D45 3.12901 0.00009 0.00000 0.02984 0.03023 -3.12395 D46 -0.01414 0.00013 0.00000 -0.16303 -0.16296 -0.17709 D47 2.16668 -0.00007 0.00000 -0.17145 -0.17161 1.99507 D48 -2.06538 -0.00005 0.00000 -0.17137 -0.17129 -2.23667 D49 3.11268 -0.00004 0.00000 -0.01714 -0.01677 3.09591 D50 -1.03091 -0.00003 0.00000 -0.01646 -0.01614 -1.04704 D51 1.02709 0.00013 0.00000 -0.01775 -0.01710 1.00999 D52 0.67473 0.00006 0.00000 -0.00696 -0.00684 0.66789 D53 2.81433 0.00007 0.00000 -0.00628 -0.00621 2.80812 D54 -1.41085 0.00023 0.00000 -0.00756 -0.00718 -1.41803 D55 -1.03789 0.00016 0.00000 -0.01254 -0.01241 -1.05030 D56 1.10172 0.00017 0.00000 -0.01186 -0.01178 1.08994 D57 -3.12347 0.00033 0.00000 -0.01315 -0.01275 -3.13622 D58 1.80661 -0.00012 0.00000 -0.00377 -0.00381 1.80280 D59 -0.42938 0.00002 0.00000 0.00319 0.00310 -0.42628 D60 -2.43397 0.00002 0.00000 0.00226 0.00240 -2.43157 D61 -0.73652 -0.00019 0.00000 0.00337 0.00344 -0.73308 D62 1.43573 -0.00009 0.00000 0.00499 0.00514 1.44087 D63 -2.79253 0.00001 0.00000 0.01401 0.01398 -2.77855 D64 0.28256 0.00015 0.00000 0.04674 0.04736 0.32992 D65 -1.83838 0.00030 0.00000 0.04891 0.04947 -1.78892 D66 2.39138 0.00032 0.00000 0.04433 0.04482 2.43621 D67 0.62431 0.00001 0.00000 -0.00569 -0.00555 0.61876 D68 -2.58199 -0.00030 0.00000 -0.02518 -0.02564 -2.60764 D69 2.96591 -0.00001 0.00000 0.22531 0.22531 -3.09197 D70 2.27125 0.00013 0.00000 0.00122 0.00089 2.27214 D71 -1.90265 -0.00005 0.00000 -0.00130 -0.00161 -1.90425 D72 0.19479 -0.00018 0.00000 -0.00408 -0.00442 0.19037 D73 0.71261 -0.00023 0.00000 0.02978 0.02922 0.74183 D74 -1.46211 -0.00007 0.00000 0.02934 0.02896 -1.43315 D75 2.90805 0.00000 0.00000 0.02835 0.02797 2.93602 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000193 0.000010 NO Maximum Displacement 0.280401 0.000060 NO RMS Displacement 0.063158 0.000040 NO Predicted change in Energy=-1.197100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038653 0.128988 0.134341 2 6 0 0.069285 -0.289510 1.605616 3 6 0 1.503470 -0.247724 2.143847 4 1 0 1.547303 -0.550450 3.196743 5 1 0 2.158311 -0.920699 1.576014 6 1 0 1.924515 0.762756 2.069165 7 1 0 -0.569700 0.364457 2.216471 8 1 0 -0.335470 -1.305261 1.723451 9 6 0 -1.467158 0.063952 -0.421267 10 1 0 -1.857763 -0.962173 -0.333223 11 1 0 -2.116577 0.696320 0.200690 12 6 0 -1.542273 0.514725 -1.881564 13 6 0 -2.833337 0.524854 -2.536058 14 6 0 -3.970390 1.278827 -1.892971 15 1 0 -4.877888 1.251894 -2.500596 16 1 0 -4.205417 0.898596 -0.895508 17 1 0 -3.637702 2.321872 -1.785872 18 1 0 -2.787879 0.642098 -3.616015 19 1 0 -0.787093 0.001712 -2.490240 20 1 0 0.341997 1.152368 0.008407 21 1 0 0.614790 -0.517528 -0.471740 22 1 0 -1.240088 1.714673 -1.859286 23 8 0 -0.890519 3.122484 -1.742612 24 6 0 -0.784260 3.530288 -3.047372 25 1 0 -1.356062 4.462118 -3.277963 26 1 0 0.261009 3.745184 -3.387013 27 1 0 -1.168310 2.779956 -3.788131 28 35 0 -3.706107 -1.644155 -2.698086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533440 0.000000 3 C 2.560892 1.532425 0.000000 4 H 3.514996 2.187307 1.096428 0.000000 5 H 2.829649 2.182500 1.097335 1.771207 0.000000 6 H 2.828291 2.182664 1.097236 1.771505 1.769712 7 H 2.161648 1.099600 2.162886 2.505931 3.082832 8 H 2.161120 1.099755 2.162595 2.507023 2.527562 9 C 1.534130 2.567848 3.937205 4.749153 4.254726 10 H 2.172190 2.815153 4.236059 4.921854 4.446994 11 H 2.155002 2.779149 4.215663 4.894362 4.772938 12 C 2.544315 3.924835 5.105076 6.038979 5.263992 13 C 3.885615 5.122681 6.426996 7.294607 6.626863 14 C 4.570633 5.569450 6.970610 7.726344 7.377856 15 H 5.623345 6.611461 8.033769 8.774463 8.417067 16 H 4.360598 5.093161 6.568342 7.206944 7.065076 17 H 4.631319 5.662443 6.962554 7.743446 7.443810 18 H 4.678322 6.024675 7.237643 8.162698 7.339230 19 H 2.732177 4.194547 5.175293 6.172201 5.104966 20 H 1.099119 2.168977 2.805242 3.810229 3.170805 21 H 1.101047 2.159856 2.775580 3.785292 2.595825 22 H 2.816451 4.211503 5.234805 6.201916 5.504143 23 O 3.634509 4.875814 5.673980 6.620472 6.054418 24 C 4.716787 6.080271 6.815852 7.815215 7.060150 25 H 5.670573 6.961244 7.730172 8.687760 8.055224 26 H 5.056344 6.421982 6.933789 7.965731 7.071200 27 H 4.867191 6.328172 7.175905 8.200891 7.316783 28 Br 4.961542 5.883069 7.248036 7.971419 7.292649 6 7 8 9 10 6 H 0.000000 7 H 2.530109 0.000000 8 H 3.082814 1.756671 0.000000 9 C 4.265445 2.802391 2.784830 0.000000 10 H 4.801299 3.149602 2.581665 1.101480 0.000000 11 H 4.452644 2.562486 3.081796 1.099302 1.761433 12 C 5.261976 4.214543 4.214837 1.530132 2.162897 13 C 6.625845 5.266528 5.266126 2.559535 2.831162 14 C 7.121430 5.411865 5.741835 3.147699 3.452259 15 H 8.209425 6.449710 6.709335 4.167481 4.326749 16 H 6.810566 4.815408 5.166471 2.901655 3.047968 17 H 6.944812 5.409516 6.031267 3.416374 4.007908 18 H 7.385289 6.246223 6.190026 3.504993 3.770348 19 H 5.359121 4.725672 4.434787 2.178764 2.593864 20 H 2.627334 2.515461 3.072504 2.154602 3.070332 21 H 3.132205 3.067148 2.518409 2.162215 2.516031 22 H 5.133574 4.345608 4.772247 2.200986 3.142594 23 O 5.293617 4.835699 5.650363 3.381284 4.427908 24 C 6.416825 6.146265 6.807694 4.402075 5.357352 25 H 7.282804 6.899130 7.701844 5.245657 6.192425 26 H 6.436770 6.596850 7.209690 5.033257 5.997836 27 H 6.924057 6.499863 6.910872 4.336100 5.139578 28 Br 7.760400 6.166397 5.570102 3.621385 3.077995 11 12 13 14 15 11 H 0.000000 12 C 2.167622 0.000000 13 C 2.834244 1.447519 0.000000 14 C 2.856459 2.545533 1.508286 0.000000 15 H 3.902621 3.471736 2.170262 1.092468 0.000000 16 H 2.367661 2.865659 2.171105 1.093045 1.775766 17 H 2.983734 2.768711 2.106906 1.100043 1.787105 18 H 3.875671 2.139178 1.087253 2.184637 2.446252 19 H 3.080765 1.097253 2.112555 3.481541 4.277577 20 H 2.507895 2.743911 4.117137 4.714649 5.792426 21 H 3.063650 2.775980 4.151812 5.125491 6.116912 22 H 2.459427 1.237614 2.100507 2.765076 3.722772 23 O 3.341544 2.691561 3.339428 3.592671 4.469089 24 C 4.511802 3.320740 3.673253 4.068555 4.716761 25 H 5.182726 4.191243 4.270223 4.345832 4.828364 26 H 5.274477 3.994254 4.546386 5.120529 5.780181 27 H 4.599070 2.984312 3.070095 3.700902 4.213513 28 Br 4.050596 3.163803 2.343625 3.043333 3.130362 16 17 18 19 20 16 H 0.000000 17 H 1.772220 0.000000 18 H 3.078371 2.625503 0.000000 19 H 3.877178 3.742358 2.383402 0.000000 20 H 4.643322 4.519422 4.815904 2.973565 0.000000 21 H 5.041764 5.279471 4.775913 2.511817 1.758838 22 H 3.223047 2.474395 2.575300 1.880835 2.511465 23 O 4.080664 2.861794 3.641693 3.210741 2.909728 24 C 4.822929 3.345711 3.560827 3.572289 4.032461 25 H 5.147194 3.465958 4.093523 4.565024 4.963675 26 H 5.853172 4.448530 4.356294 3.989523 4.272953 27 H 4.596826 3.211975 2.687576 3.090062 4.398154 28 Br 3.156609 4.070157 2.629199 3.357487 5.615406 21 22 23 24 25 21 H 0.000000 22 H 3.216920 0.000000 23 O 4.138932 1.455247 0.000000 24 C 4.997602 2.217157 1.371129 0.000000 25 H 6.046156 3.094276 2.090131 1.117335 0.000000 26 H 5.176358 2.951307 2.101862 1.119876 1.772231 27 H 5.005126 2.204636 2.092520 1.122148 1.767821 28 Br 4.989595 4.250478 5.617945 5.952650 6.568526 26 27 28 26 H 0.000000 27 H 1.770737 0.000000 28 Br 6.727377 5.215493 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 -2.354512 -0.638761 0.271743 2 6 0 -3.235144 -1.665859 -0.450057 3 6 0 -4.634182 -1.800196 0.160658 4 1 0 -5.238987 -2.539726 -0.377357 5 1 0 -4.578467 -2.115251 1.210316 6 1 0 -5.171840 -0.844166 0.131367 7 1 0 -3.324092 -1.386271 -1.509792 8 1 0 -2.734857 -2.645126 -0.435559 9 6 0 -0.942506 -0.517129 -0.315624 10 1 0 -0.431248 -1.491640 -0.268685 11 1 0 -1.024821 -0.262301 -1.381809 12 6 0 -0.101582 0.535458 0.409781 13 6 0 1.250590 0.775113 -0.047938 14 6 0 1.480000 1.105501 -1.501603 15 1 0 2.531529 1.309615 -1.716332 16 1 0 1.135484 0.308108 -2.165094 17 1 0 0.885251 2.004960 -1.719182 18 1 0 1.857167 1.365456 0.634470 19 1 0 -0.137653 0.386367 1.496259 20 1 0 -2.834142 0.349780 0.243384 21 1 0 -2.281176 -0.913134 1.335531 22 1 0 -0.663875 1.611514 0.169743 23 8 0 -1.376254 2.833201 -0.173390 24 6 0 -0.753543 3.786558 0.590374 25 1 0 -0.443960 4.694181 0.016950 26 1 0 -1.368060 4.180990 1.439441 27 1 0 0.193448 3.429646 1.075180 28 35 0 2.582446 -1.131220 0.242979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742255 0.4021712 0.2848126 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 784.3964577205 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999888 -0.002279 -0.000476 0.014792 Ang= -1.72 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1459 471. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2133 2007. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69826024 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010728 -0.000003159 0.000031362 2 6 0.000004500 -0.000015908 -0.000012675 3 6 -0.000001793 0.000019119 0.000000111 4 1 -0.000000427 0.000026870 0.000008575 5 1 0.000003856 0.000017756 0.000011208 6 1 -0.000000302 0.000020707 0.000000455 7 1 0.000000895 0.000018510 0.000005159 8 1 0.000004585 0.000009588 0.000010576 9 6 0.000039031 -0.000059881 0.000000591 10 1 0.000010883 -0.000011593 0.000052286 11 1 -0.000017116 0.000021126 -0.000006470 12 6 -0.000238953 0.000140017 -0.000063449 13 6 -0.000047649 0.000048128 0.000014087 14 6 0.000012868 0.000019818 -0.000082795 15 1 0.000025321 -0.000022688 -0.000061063 16 1 -0.000007122 0.000028633 0.000053886 17 1 -0.000066692 -0.000047556 0.000038956 18 1 0.000036656 -0.000046995 -0.000003331 19 1 0.000005657 0.000009897 -0.000018539 20 1 -0.000005723 -0.000017854 0.000023356 21 1 0.000011455 0.000024840 -0.000014437 22 1 0.000478657 -0.000115612 -0.000027044 23 8 -0.000220609 -0.000059004 -0.000089989 24 6 0.000062883 0.000113786 -0.000043099 25 1 -0.000020521 -0.000034836 -0.000084904 26 1 0.000035780 -0.000002338 0.000074846 27 1 -0.000102133 -0.000056886 0.000161742 28 35 0.000006739 -0.000024484 0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478657 RMS 0.000077737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150570 RMS 0.000039753 Search for a saddle point. Step number 104 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 84 85 90 91 94 95 96 97 98 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04581 0.00010 0.00072 0.00163 0.00187 Eigenvalues --- 0.00225 0.00271 0.00291 0.00460 0.00779 Eigenvalues --- 0.01436 0.01572 0.02065 0.02650 0.02763 Eigenvalues --- 0.03207 0.03578 0.03675 0.03964 0.03988 Eigenvalues --- 0.03996 0.04052 0.04168 0.04489 0.04712 Eigenvalues --- 0.04720 0.04903 0.05826 0.06106 0.06595 Eigenvalues --- 0.06847 0.07048 0.07246 0.07306 0.07480 Eigenvalues --- 0.07590 0.08208 0.08656 0.09918 0.10828 Eigenvalues --- 0.11429 0.11822 0.12485 0.12568 0.13426 Eigenvalues --- 0.13526 0.13657 0.14414 0.15296 0.16120 Eigenvalues --- 0.16530 0.18004 0.19834 0.22468 0.22826 Eigenvalues --- 0.26793 0.27340 0.27503 0.27774 0.28398 Eigenvalues --- 0.29371 0.30913 0.31204 0.32102 0.32233 Eigenvalues --- 0.32407 0.32852 0.33226 0.33298 0.33326 Eigenvalues --- 0.33463 0.33513 0.33642 0.33698 0.34475 Eigenvalues --- 0.35180 0.37863 0.40604 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70259 0.45938 0.41145 -0.11960 -0.11459 A35 D61 D52 D63 R23 1 -0.08627 -0.07795 -0.07363 -0.07357 0.06918 RFO step: Lambda0=7.269539533D-09 Lambda=-4.90470783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446600 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89778 -0.00002 0.00000 -0.00007 -0.00007 2.89771 R2 2.89909 0.00002 0.00000 -0.00002 -0.00002 2.89907 R3 2.07703 -0.00003 0.00000 -0.00001 -0.00001 2.07702 R4 2.08068 0.00001 0.00000 0.00004 0.00004 2.08072 R5 2.89586 0.00001 0.00000 0.00002 0.00002 2.89588 R6 2.07794 0.00000 0.00000 0.00001 0.00001 2.07795 R7 2.07824 -0.00000 0.00000 -0.00001 -0.00001 2.07823 R8 2.07195 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07348 0.00001 0.00000 0.00001 0.00001 2.07349 R11 2.08150 0.00001 0.00000 -0.00003 -0.00003 2.08146 R12 2.07738 0.00002 0.00000 0.00010 0.00010 2.07748 R13 2.89153 0.00007 0.00000 0.00015 0.00015 2.89168 R14 2.73541 0.00002 0.00000 -0.00002 -0.00001 2.73540 R15 2.07351 0.00001 0.00000 0.00005 0.00005 2.07356 R16 2.33875 -0.00005 0.00000 -0.00005 -0.00005 2.33870 R17 2.85025 0.00002 0.00000 -0.00012 -0.00013 2.85012 R18 2.05461 -0.00000 0.00000 0.00002 0.00002 2.05463 R19 4.42881 0.00001 0.00000 0.00119 0.00119 4.43000 R20 2.06446 0.00001 0.00000 0.00003 0.00003 2.06450 R21 2.06556 0.00005 0.00000 0.00013 0.00013 2.06569 R22 2.07878 -0.00005 0.00000 -0.00010 -0.00010 2.07868 R23 5.96513 0.00001 0.00000 -0.00256 -0.00256 5.96256 R24 6.06975 -0.00001 0.00000 -0.02920 -0.02920 6.04055 R25 2.75002 -0.00006 0.00000 -0.00132 -0.00132 2.74870 R26 2.59106 -0.00009 0.00000 -0.00003 -0.00004 2.59102 R27 2.11146 0.00000 0.00000 -0.00011 -0.00011 2.11134 R28 2.11626 0.00001 0.00000 -0.00006 -0.00006 2.11620 R29 2.12055 -0.00002 0.00000 -0.00017 -0.00018 2.12037 A1 1.98390 0.00009 0.00000 0.00039 0.00039 1.98429 A2 1.91736 -0.00004 0.00000 -0.00036 -0.00036 1.91699 A3 1.90299 -0.00002 0.00000 -0.00003 -0.00003 1.90296 A4 1.89700 -0.00002 0.00000 0.00036 0.00036 1.89736 A5 1.90537 -0.00003 0.00000 -0.00020 -0.00020 1.90517 A6 1.85263 0.00001 0.00000 -0.00020 -0.00020 1.85243 A7 1.97733 -0.00004 0.00000 -0.00026 -0.00026 1.97707 A8 1.90688 0.00001 0.00000 0.00005 0.00005 1.90693 A9 1.90600 0.00002 0.00000 0.00014 0.00014 1.90614 A10 1.90977 0.00001 0.00000 -0.00003 -0.00003 1.90975 A11 1.90922 0.00001 0.00000 0.00005 0.00005 1.90927 A12 1.85033 -0.00000 0.00000 0.00007 0.00007 1.85040 A13 1.94676 0.00000 0.00000 0.00004 0.00004 1.94681 A14 1.93909 0.00000 0.00000 0.00001 0.00001 1.93911 A15 1.93943 -0.00000 0.00000 -0.00003 -0.00003 1.93940 A16 1.87941 -0.00000 0.00000 0.00002 0.00002 1.87943 A17 1.87999 -0.00000 0.00000 -0.00002 -0.00002 1.87997 A18 1.87609 -0.00000 0.00000 -0.00003 -0.00003 1.87607 A19 1.91851 -0.00000 0.00000 -0.00024 -0.00024 1.91826 A20 1.89736 0.00004 0.00000 0.00040 0.00040 1.89776 A21 1.95936 -0.00009 0.00000 0.00003 0.00003 1.95939 A22 1.85581 -0.00002 0.00000 -0.00001 -0.00001 1.85580 A23 1.91062 0.00006 0.00000 -0.00020 -0.00020 1.91042 A24 1.91929 0.00001 0.00000 0.00002 0.00002 1.91932 A25 2.06844 0.00010 0.00000 0.00028 0.00028 2.06872 A26 1.93680 -0.00005 0.00000 -0.00036 -0.00036 1.93644 A27 1.83016 -0.00002 0.00000 0.00023 0.00021 1.83038 A28 1.94584 -0.00003 0.00000 -0.00042 -0.00042 1.94541 A29 1.79172 -0.00001 0.00000 -0.00035 -0.00034 1.79138 A30 1.87052 0.00001 0.00000 0.00078 0.00079 1.87130 A31 2.07499 0.00011 0.00000 0.00098 0.00098 2.07597 A32 1.99608 -0.00008 0.00000 -0.00063 -0.00063 1.99545 A33 1.93578 -0.00004 0.00000 -0.00038 -0.00038 1.93540 A34 1.98354 -0.00001 0.00000 0.00013 0.00013 1.98367 A35 1.78378 -0.00003 0.00000 -0.00031 -0.00031 1.78347 A36 1.61751 0.00003 0.00000 -0.00010 -0.00010 1.61741 A37 1.95709 -0.00006 0.00000 -0.00058 -0.00058 1.95651 A38 1.95767 0.00003 0.00000 0.00037 0.00037 1.95804 A39 1.86241 0.00003 0.00000 -0.00021 -0.00022 1.86219 A40 1.89691 0.00004 0.00000 0.00055 0.00055 1.89746 A41 1.90578 0.00002 0.00000 0.00057 0.00057 1.90635 A42 1.88181 -0.00006 0.00000 -0.00071 -0.00070 1.88111 A43 1.29230 -0.00002 0.00000 0.00131 0.00131 1.29361 A44 1.88289 -0.00008 0.00000 -0.00002 -0.00005 1.88284 A45 3.07925 -0.00007 0.00000 0.00020 0.00016 3.07941 A46 1.80292 -0.00004 0.00000 -0.00162 -0.00160 1.80132 A47 1.98752 0.00013 0.00000 0.00071 0.00070 1.98822 A48 2.00205 -0.00007 0.00000 -0.00061 -0.00061 2.00145 A49 1.98534 -0.00015 0.00000 -0.00161 -0.00160 1.98374 A50 1.82868 0.00001 0.00000 0.00050 0.00050 1.82918 A51 1.81962 -0.00004 0.00000 -0.00011 -0.00011 1.81951 A52 1.82095 0.00013 0.00000 0.00133 0.00133 1.82228 A53 1.51775 0.00013 0.00000 0.00180 0.00181 1.51956 A54 0.75818 0.00002 0.00000 0.00049 0.00049 0.75867 D1 3.12186 0.00001 0.00000 -0.00064 -0.00064 3.12122 D2 -1.02736 -0.00001 0.00000 -0.00081 -0.00081 -1.02817 D3 0.98924 0.00001 0.00000 -0.00062 -0.00062 0.98861 D4 -1.03158 0.00002 0.00000 -0.00017 -0.00017 -1.03175 D5 1.10239 0.00000 0.00000 -0.00034 -0.00034 1.10205 D6 3.11899 0.00001 0.00000 -0.00016 -0.00016 3.11883 D7 0.99190 -0.00000 0.00000 -0.00063 -0.00063 0.99127 D8 3.12587 -0.00002 0.00000 -0.00080 -0.00080 3.12507 D9 -1.14072 -0.00001 0.00000 -0.00062 -0.00062 -1.14134 D10 -1.03071 0.00001 0.00000 0.00331 0.00331 -1.02740 D11 0.99403 0.00001 0.00000 0.00339 0.00339 0.99742 D12 3.12135 -0.00000 0.00000 0.00372 0.00372 3.12507 D13 3.11149 0.00001 0.00000 0.00325 0.00325 3.11473 D14 -1.14696 0.00001 0.00000 0.00333 0.00333 -1.14363 D15 0.98036 -0.00000 0.00000 0.00365 0.00365 0.98402 D16 1.09793 0.00002 0.00000 0.00340 0.00340 1.10133 D17 3.12267 0.00003 0.00000 0.00348 0.00348 3.12615 D18 -1.03320 0.00001 0.00000 0.00381 0.00381 -1.02939 D19 3.14026 -0.00001 0.00000 -0.00218 -0.00218 3.13808 D20 -1.04582 -0.00001 0.00000 -0.00211 -0.00211 -1.04794 D21 1.04218 -0.00001 0.00000 -0.00216 -0.00216 1.04002 D22 1.00790 0.00000 0.00000 -0.00205 -0.00205 1.00585 D23 3.10500 0.00001 0.00000 -0.00198 -0.00198 3.10302 D24 -1.09018 0.00000 0.00000 -0.00203 -0.00203 -1.09221 D25 -1.01210 -0.00000 0.00000 -0.00214 -0.00214 -1.01424 D26 1.08501 0.00000 0.00000 -0.00208 -0.00208 1.08293 D27 -3.11018 -0.00000 0.00000 -0.00212 -0.00212 -3.11230 D28 -3.12638 -0.00001 0.00000 0.00006 0.00006 -3.12632 D29 0.87228 -0.00001 0.00000 0.00080 0.00080 0.87308 D30 -1.14172 0.00001 0.00000 -0.00007 -0.00007 -1.14179 D31 1.02120 0.00001 0.00000 0.00049 0.00049 1.02169 D32 -1.26333 0.00001 0.00000 0.00123 0.00123 -1.26209 D33 3.00586 0.00003 0.00000 0.00036 0.00036 3.00623 D34 -1.01161 -0.00001 0.00000 0.00061 0.00061 -1.01101 D35 2.98705 -0.00001 0.00000 0.00135 0.00135 2.98840 D36 0.97305 0.00001 0.00000 0.00048 0.00048 0.97353 D37 0.94082 0.00002 0.00000 0.00313 0.00314 0.94396 D38 -2.91920 0.00004 0.00000 0.00380 0.00380 -2.91540 D39 -1.11844 0.00001 0.00000 0.00315 0.00316 -1.11528 D40 -3.06191 0.00002 0.00000 0.00242 0.00242 -3.05949 D41 -0.63875 0.00003 0.00000 0.00309 0.00309 -0.63566 D42 1.16201 0.00001 0.00000 0.00244 0.00244 1.16445 D43 -1.06468 0.00001 0.00000 0.00296 0.00297 -1.06171 D44 1.35848 0.00002 0.00000 0.00363 0.00364 1.36211 D45 -3.12395 -0.00000 0.00000 0.00298 0.00299 -3.12096 D46 -0.17709 -0.00010 0.00000 -0.06113 -0.06113 -0.23822 D47 1.99507 0.00000 0.00000 -0.06088 -0.06087 1.93420 D48 -2.23667 -0.00004 0.00000 -0.06119 -0.06118 -2.29785 D49 3.09591 -0.00002 0.00000 -0.00291 -0.00291 3.09300 D50 -1.04704 0.00000 0.00000 -0.00235 -0.00235 -1.04939 D51 1.00999 -0.00003 0.00000 -0.00314 -0.00312 1.00687 D52 0.66789 -0.00001 0.00000 -0.00328 -0.00327 0.66462 D53 2.80812 0.00001 0.00000 -0.00271 -0.00271 2.80541 D54 -1.41803 -0.00001 0.00000 -0.00350 -0.00349 -1.42152 D55 -1.05030 -0.00003 0.00000 -0.00305 -0.00305 -1.05335 D56 1.08994 -0.00000 0.00000 -0.00249 -0.00249 1.08744 D57 -3.13622 -0.00003 0.00000 -0.00328 -0.00327 -3.13948 D58 1.80280 0.00010 0.00000 0.00144 0.00144 1.80424 D59 -0.42628 0.00001 0.00000 0.00067 0.00067 -0.42561 D60 -2.43157 0.00001 0.00000 0.00061 0.00061 -2.43096 D61 -0.73308 -0.00001 0.00000 0.00082 0.00082 -0.73226 D62 1.44087 -0.00004 0.00000 0.00073 0.00073 1.44160 D63 -2.77855 -0.00003 0.00000 0.00131 0.00132 -2.77723 D64 0.32992 -0.00006 0.00000 0.00469 0.00469 0.33461 D65 -1.78892 -0.00002 0.00000 0.00519 0.00520 -1.78371 D66 2.43621 -0.00004 0.00000 0.00463 0.00463 2.44084 D67 0.61876 -0.00001 0.00000 -0.00135 -0.00135 0.61741 D68 -2.60764 -0.00003 0.00000 -0.00429 -0.00431 -2.61194 D69 -3.09197 -0.00009 0.00000 0.06268 0.06269 -3.02928 D70 2.27214 -0.00004 0.00000 0.00278 0.00278 2.27492 D71 -1.90425 0.00002 0.00000 0.00354 0.00354 -1.90071 D72 0.19037 0.00002 0.00000 0.00360 0.00361 0.19398 D73 0.74183 0.00005 0.00000 0.00148 0.00148 0.74330 D74 -1.43315 0.00001 0.00000 0.00166 0.00166 -1.43150 D75 2.93602 -0.00004 0.00000 0.00067 0.00067 2.93669 Item Value Threshold Converged? Maximum Force 0.000151 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.016039 0.000060 NO RMS Displacement 0.004483 0.000040 NO Predicted change in Energy=-2.488257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038068 0.130400 0.136789 2 6 0 0.070197 -0.292405 1.606767 3 6 0 1.504494 -0.251018 2.144762 4 1 0 1.548599 -0.554700 3.197369 5 1 0 2.159295 -0.923375 1.576152 6 1 0 1.925425 0.759581 2.070929 7 1 0 -0.569128 0.359339 2.219650 8 1 0 -0.333744 -1.308807 1.721711 9 6 0 -1.466185 0.065291 -0.419783 10 1 0 -1.856553 -0.960920 -0.331909 11 1 0 -2.116422 0.697602 0.201469 12 6 0 -1.540292 0.515552 -1.880374 13 6 0 -2.830749 0.525750 -2.536048 14 6 0 -3.967972 1.283165 -1.897478 15 1 0 -4.873323 1.257316 -2.508377 16 1 0 -4.206989 0.905310 -0.899985 17 1 0 -3.632851 2.325384 -1.790472 18 1 0 -2.783427 0.638908 -3.616369 19 1 0 -0.785142 0.001444 -2.488205 20 1 0 0.341722 1.154515 0.014333 21 1 0 0.616375 -0.513409 -0.471130 22 1 0 -1.238140 1.715491 -1.858593 23 8 0 -0.894145 3.124066 -1.743264 24 6 0 -0.791037 3.529310 -3.049052 25 1 0 -1.364204 4.459859 -3.281133 26 1 0 0.253556 3.743913 -3.390845 27 1 0 -1.176797 2.776278 -3.786029 28 35 0 -3.706466 -1.643220 -2.691659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533401 0.000000 3 C 2.560651 1.532436 0.000000 4 H 3.514828 2.187346 1.096425 0.000000 5 H 2.830302 2.182519 1.097335 1.771218 0.000000 6 H 2.827025 2.182657 1.097244 1.771496 1.769701 7 H 2.161654 1.099606 2.162881 2.505228 3.082814 8 H 2.161184 1.099752 2.162639 2.507879 2.526853 9 C 1.534122 2.568136 3.937242 4.749431 4.255035 10 H 2.171991 2.813848 4.234914 4.920962 4.446250 11 H 2.155332 2.781417 4.217499 4.896535 4.774838 12 C 2.544399 3.925127 5.104907 6.039052 5.263557 13 C 3.885798 5.123259 6.427105 7.295076 6.626514 14 C 4.572883 5.573954 6.974332 7.730962 7.380944 15 H 5.625525 6.616225 8.037619 8.779522 8.420006 16 H 4.365237 5.100260 6.574848 7.214342 7.071416 17 H 4.631928 5.666270 6.965360 7.747314 7.445640 18 H 4.677796 6.024256 7.236634 8.161996 7.337132 19 H 2.732279 4.193656 5.174027 6.171012 5.103332 20 H 1.099112 2.168674 2.804690 3.809157 3.171825 21 H 1.101068 2.159817 2.774977 3.785318 2.596159 22 H 2.816778 4.213325 5.236034 6.203420 5.504875 23 O 3.637239 4.881079 5.679913 6.626475 6.060016 24 C 4.719019 6.084725 6.821733 7.821176 7.065647 25 H 5.673187 6.966569 7.737062 8.694895 8.061481 26 H 5.058332 6.426632 6.940264 7.972438 7.077180 27 H 4.866814 6.328827 7.178309 8.203111 7.319148 28 Br 4.960141 5.879146 7.244536 7.967511 7.289688 6 7 8 9 10 6 H 0.000000 7 H 2.530831 0.000000 8 H 3.082860 1.756719 0.000000 9 C 4.264822 2.803174 2.785061 0.000000 10 H 4.799699 3.148174 2.580179 1.101462 0.000000 11 H 4.453678 2.565462 3.084599 1.099354 1.761454 12 C 5.261515 4.216368 4.214150 1.530213 2.162807 13 C 6.625716 5.268709 5.265847 2.559812 2.831515 14 C 7.124221 5.418149 5.746692 3.150514 3.456157 15 H 8.212232 6.456523 6.714641 4.170340 4.331107 16 H 6.815723 4.823302 5.174711 2.906585 3.054518 17 H 6.946697 5.415978 6.035469 3.417785 4.010292 18 H 7.384661 6.248232 6.187862 3.504615 3.769115 19 H 5.357952 4.726379 4.432145 2.178593 2.593006 20 H 2.625581 2.515030 3.072352 2.154854 3.070401 21 H 3.129886 3.067150 2.518717 2.162078 2.516946 22 H 5.134496 4.349574 4.773142 2.201213 3.142670 23 O 5.299890 4.842937 5.654243 3.381558 4.427783 24 C 6.423766 6.152819 6.810042 4.400944 5.355405 25 H 7.290973 6.906882 7.705050 5.244994 6.190734 26 H 6.444561 6.603772 7.212012 5.031598 5.995424 27 H 6.927829 6.502233 6.908969 4.331837 5.134166 28 Br 7.757184 6.162313 5.564614 3.619294 3.075083 11 12 13 14 15 11 H 0.000000 12 C 2.167749 0.000000 13 C 2.834395 1.447512 0.000000 14 C 2.859493 2.546203 1.508219 0.000000 15 H 3.906027 3.471843 2.169807 1.092486 0.000000 16 H 2.372091 2.867812 2.171360 1.093113 1.776185 17 H 2.986145 2.768100 2.106641 1.099989 1.787436 18 H 3.876110 2.138757 1.087262 2.184674 2.444942 19 H 3.080794 1.097278 2.112273 3.481692 4.276780 20 H 2.507242 2.745936 4.118782 4.716465 5.794077 21 H 3.063840 2.774156 4.150470 5.126244 6.117403 22 H 2.459946 1.237587 2.100198 2.764127 3.721115 23 O 3.341209 2.690845 3.336194 3.586239 4.461391 24 C 4.510111 3.318121 3.666739 4.057611 4.703121 25 H 5.181595 4.189355 4.264168 4.334224 4.813248 26 H 5.272715 3.990204 4.538744 5.109474 5.766005 27 H 4.593901 2.979015 3.059883 3.686010 4.195706 28 Br 4.046959 3.163983 2.344253 3.043491 3.131813 16 17 18 19 20 16 H 0.000000 17 H 1.771783 0.000000 18 H 3.078351 2.626713 0.000000 19 H 3.879234 3.741254 2.381651 0.000000 20 H 4.646381 4.519457 4.818133 2.976927 0.000000 21 H 5.045941 5.277815 4.772737 2.509564 1.758715 22 H 3.223257 2.472095 2.576183 1.881376 2.513665 23 O 4.075406 2.853179 3.640593 3.212100 2.914729 24 C 4.813792 3.333072 3.556106 3.572173 4.038208 25 H 5.136742 3.453232 4.089773 4.565251 4.969465 26 H 5.844529 4.435942 4.349159 3.987446 4.278784 27 H 4.583867 3.196522 2.679252 3.088275 4.402132 28 Br 3.155253 4.070304 2.629676 3.358638 5.615830 21 22 23 24 25 21 H 0.000000 22 H 3.214385 0.000000 23 O 4.138987 1.454551 0.000000 24 C 4.997005 2.215183 1.371108 0.000000 25 H 6.045842 3.093715 2.090536 1.117276 0.000000 26 H 5.175052 2.947448 2.101416 1.119844 1.772502 27 H 5.002605 2.200918 2.091348 1.122053 1.767622 28 Br 4.989406 4.250597 5.615658 5.948321 6.563631 26 27 28 26 H 0.000000 27 H 1.771553 0.000000 28 Br 6.722488 5.208534 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 -2.356988 -0.633631 0.269999 2 6 0 -3.237404 -1.662108 -0.450016 3 6 0 -4.636907 -1.794165 0.160158 4 1 0 -5.242551 -2.533108 -0.377713 5 1 0 -4.582107 -2.108695 1.210022 6 1 0 -5.173190 -0.837378 0.130109 7 1 0 -3.325563 -1.384988 -1.510472 8 1 0 -2.737626 -2.641587 -0.432812 9 6 0 -0.944048 -0.514173 -0.315543 10 1 0 -0.434735 -1.489662 -0.268234 11 1 0 -1.024151 -0.258692 -1.381795 12 6 0 -0.101983 0.536341 0.411711 13 6 0 1.251204 0.774137 -0.043954 14 6 0 1.484164 1.109539 -1.495836 15 1 0 2.536385 1.314227 -1.706685 16 1 0 1.140807 0.314888 -2.163319 17 1 0 0.889772 2.009617 -1.711555 18 1 0 1.858445 1.359747 0.641945 19 1 0 -0.139229 0.385683 1.497959 20 1 0 -2.836438 0.354896 0.238510 21 1 0 -2.285167 -0.905127 1.334650 22 1 0 -0.661726 1.613745 0.171898 23 8 0 -1.366822 2.837889 -0.174551 24 6 0 -0.739117 3.787871 0.589293 25 1 0 -0.425160 4.694500 0.016789 26 1 0 -1.351494 4.183930 1.439107 27 1 0 0.206515 3.424836 1.071980 28 35 0 2.577379 -1.137795 0.241176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7733190 0.4028177 0.2849023 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 784.4996351844 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000315 0.000056 0.001142 Ang= -0.14 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 1834 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 810 182. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826656 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008411 0.000003911 0.000001624 2 6 -0.000001581 0.000001048 0.000005798 3 6 -0.000000576 0.000017693 0.000008647 4 1 -0.000000854 0.000017454 0.000006977 5 1 0.000002560 0.000022532 0.000007702 6 1 -0.000005744 0.000019971 0.000008562 7 1 -0.000003220 0.000014292 -0.000000212 8 1 0.000003401 0.000013068 0.000012280 9 6 0.000003650 -0.000004874 -0.000000716 10 1 -0.000005204 -0.000008119 0.000029959 11 1 0.000004497 0.000007214 -0.000007961 12 6 -0.000273796 -0.000001868 -0.000020804 13 6 0.000049556 -0.000004887 -0.000033290 14 6 0.000073644 0.000011266 -0.000008448 15 1 0.000002790 -0.000005894 0.000012584 16 1 -0.000017155 -0.000012518 -0.000000192 17 1 -0.000073731 0.000004535 -0.000015989 18 1 -0.000011860 -0.000023477 0.000002787 19 1 0.000007669 0.000019919 -0.000005183 20 1 -0.000008998 -0.000005285 -0.000000369 21 1 0.000002018 0.000017490 -0.000000540 22 1 0.000398045 -0.000053154 0.000032522 23 8 -0.000184840 0.000046761 0.000004849 24 6 0.000080403 -0.000011573 0.000008748 25 1 -0.000015524 -0.000007530 -0.000007092 26 1 -0.000014978 -0.000005361 -0.000026527 27 1 -0.000008274 -0.000011170 -0.000012031 28 35 -0.000010312 -0.000061445 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398045 RMS 0.000060469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080114 RMS 0.000016933 Search for a saddle point. Step number 105 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 60 61 63 64 65 67 68 70 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 94 95 96 97 98 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04534 0.00004 0.00086 0.00176 0.00208 Eigenvalues --- 0.00222 0.00259 0.00279 0.00461 0.00780 Eigenvalues --- 0.01447 0.01580 0.02035 0.02640 0.02768 Eigenvalues --- 0.03200 0.03565 0.03668 0.03964 0.03986 Eigenvalues --- 0.03995 0.04051 0.04165 0.04477 0.04712 Eigenvalues --- 0.04720 0.04876 0.05830 0.06115 0.06573 Eigenvalues --- 0.06837 0.07046 0.07240 0.07306 0.07480 Eigenvalues --- 0.07586 0.08204 0.08655 0.09917 0.10804 Eigenvalues --- 0.11423 0.11819 0.12484 0.12535 0.13431 Eigenvalues --- 0.13527 0.13666 0.14404 0.15302 0.16120 Eigenvalues --- 0.16526 0.17986 0.19821 0.22473 0.22830 Eigenvalues --- 0.26793 0.27338 0.27498 0.27774 0.28398 Eigenvalues --- 0.29370 0.30912 0.31208 0.32102 0.32233 Eigenvalues --- 0.32407 0.32852 0.33226 0.33297 0.33326 Eigenvalues --- 0.33464 0.33513 0.33641 0.33698 0.34475 Eigenvalues --- 0.35179 0.37862 0.40616 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.70027 0.45764 0.41435 -0.11952 -0.11475 A35 R23 D61 D63 D52 1 -0.08516 0.07875 -0.07861 -0.07454 -0.07239 RFO step: Lambda0=4.197261627D-08 Lambda=-4.91842868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612932 RMS(Int)= 0.00084152 Iteration 2 RMS(Cart)= 0.00018727 RMS(Int)= 0.00003024 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89771 -0.00000 0.00000 -0.00003 -0.00003 2.89768 R2 2.89907 0.00000 0.00000 0.00003 0.00003 2.89910 R3 2.07702 -0.00001 0.00000 -0.00007 -0.00007 2.07695 R4 2.08072 -0.00000 0.00000 -0.00001 -0.00001 2.08071 R5 2.89588 0.00000 0.00000 0.00002 0.00002 2.89590 R6 2.07795 0.00000 0.00000 0.00002 0.00002 2.07797 R7 2.07823 -0.00000 0.00000 -0.00002 -0.00002 2.07821 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07367 R10 2.07349 0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08146 0.00001 0.00000 0.00002 0.00002 2.08148 R12 2.07748 -0.00000 0.00000 -0.00007 -0.00007 2.07741 R13 2.89168 0.00001 0.00000 0.00009 0.00009 2.89178 R14 2.73540 -0.00001 0.00000 -0.00017 -0.00015 2.73525 R15 2.07356 -0.00000 0.00000 0.00002 0.00002 2.07357 R16 2.33870 0.00005 0.00000 0.00062 0.00064 2.33934 R17 2.85012 0.00001 0.00000 -0.00021 -0.00022 2.84990 R18 2.05463 -0.00001 0.00000 -0.00004 -0.00004 2.05459 R19 4.43000 0.00004 0.00000 0.00255 0.00255 4.43254 R20 2.06450 -0.00001 0.00000 -0.00001 -0.00001 2.06449 R21 2.06569 0.00001 0.00000 0.00005 0.00005 2.06574 R22 2.07868 -0.00000 0.00000 -0.00043 -0.00046 2.07822 R23 5.96256 0.00002 0.00000 0.00174 0.00174 5.96431 R24 6.04055 0.00002 0.00000 0.00160 0.00160 6.04215 R25 2.74870 0.00001 0.00000 0.00134 0.00136 2.75007 R26 2.59102 0.00001 0.00000 0.00038 0.00037 2.59139 R27 2.11134 0.00001 0.00000 -0.00011 -0.00011 2.11124 R28 2.11620 -0.00001 0.00000 -0.00004 -0.00004 2.11616 R29 2.12037 0.00002 0.00000 -0.00011 -0.00014 2.12023 A1 1.98429 0.00004 0.00000 0.00011 0.00011 1.98440 A2 1.91699 -0.00001 0.00000 0.00009 0.00009 1.91709 A3 1.90296 -0.00001 0.00000 0.00006 0.00006 1.90302 A4 1.89736 -0.00002 0.00000 -0.00044 -0.00044 1.89692 A5 1.90517 -0.00001 0.00000 0.00019 0.00019 1.90536 A6 1.85243 0.00000 0.00000 -0.00002 -0.00002 1.85241 A7 1.97707 -0.00001 0.00000 -0.00007 -0.00007 1.97700 A8 1.90693 0.00001 0.00000 -0.00002 -0.00002 1.90690 A9 1.90614 0.00000 0.00000 0.00011 0.00011 1.90625 A10 1.90975 -0.00000 0.00000 -0.00014 -0.00014 1.90961 A11 1.90927 0.00001 0.00000 0.00011 0.00011 1.90938 A12 1.85040 -0.00000 0.00000 0.00001 0.00001 1.85041 A13 1.94681 0.00000 0.00000 0.00003 0.00003 1.94684 A14 1.93911 0.00000 0.00000 0.00006 0.00006 1.93917 A15 1.93940 -0.00000 0.00000 -0.00008 -0.00008 1.93932 A16 1.87943 -0.00000 0.00000 0.00001 0.00001 1.87944 A17 1.87997 -0.00000 0.00000 0.00001 0.00001 1.87997 A18 1.87607 -0.00000 0.00000 -0.00003 -0.00003 1.87603 A19 1.91826 0.00002 0.00000 0.00042 0.00042 1.91869 A20 1.89776 0.00002 0.00000 -0.00023 -0.00023 1.89754 A21 1.95939 -0.00008 0.00000 -0.00019 -0.00019 1.95920 A22 1.85580 -0.00001 0.00000 -0.00004 -0.00004 1.85577 A23 1.91042 0.00004 0.00000 0.00013 0.00013 1.91055 A24 1.91932 0.00002 0.00000 -0.00010 -0.00010 1.91922 A25 2.06872 0.00005 0.00000 0.00048 0.00044 2.06916 A26 1.93644 -0.00000 0.00000 -0.00017 -0.00014 1.93629 A27 1.83038 -0.00006 0.00000 -0.00118 -0.00126 1.82911 A28 1.94541 -0.00002 0.00000 -0.00014 -0.00015 1.94526 A29 1.79138 0.00003 0.00000 0.00128 0.00140 1.79278 A30 1.87130 -0.00000 0.00000 -0.00032 -0.00033 1.87098 A31 2.07597 -0.00001 0.00000 -0.00001 0.00002 2.07599 A32 1.99545 0.00001 0.00000 0.00045 0.00047 1.99592 A33 1.93540 0.00001 0.00000 -0.00044 -0.00048 1.93492 A34 1.98367 -0.00000 0.00000 0.00023 0.00021 1.98388 A35 1.78347 -0.00000 0.00000 0.00018 0.00018 1.78366 A36 1.61741 -0.00000 0.00000 -0.00071 -0.00071 1.61670 A37 1.95651 -0.00000 0.00000 0.00028 0.00030 1.95681 A38 1.95804 -0.00000 0.00000 0.00017 0.00016 1.95820 A39 1.86219 0.00003 0.00000 -0.00007 -0.00010 1.86209 A40 1.89746 -0.00001 0.00000 -0.00055 -0.00055 1.89691 A41 1.90635 -0.00001 0.00000 0.00011 0.00008 1.90643 A42 1.88111 -0.00001 0.00000 0.00006 0.00011 1.88123 A43 1.29361 0.00001 0.00000 0.00041 0.00041 1.29401 A44 1.88284 0.00000 0.00000 0.00205 0.00195 1.88479 A45 3.07941 -0.00004 0.00000 -0.00210 -0.00224 3.07717 A46 1.80132 -0.00002 0.00000 0.00003 0.00016 1.80148 A47 1.98822 -0.00001 0.00000 -0.00028 -0.00028 1.98795 A48 2.00145 0.00003 0.00000 0.00008 0.00006 2.00151 A49 1.98374 -0.00001 0.00000 0.00027 0.00031 1.98406 A50 1.82918 0.00000 0.00000 0.00013 0.00013 1.82932 A51 1.81951 -0.00000 0.00000 -0.00017 -0.00021 1.81930 A52 1.82228 -0.00001 0.00000 -0.00005 -0.00003 1.82225 A53 1.51956 0.00003 0.00000 -0.00471 -0.00474 1.51481 A54 0.75867 -0.00000 0.00000 -0.00026 -0.00026 0.75841 D1 3.12122 0.00002 0.00000 0.00395 0.00395 3.12518 D2 -1.02817 0.00001 0.00000 0.00372 0.00372 -1.02445 D3 0.98861 0.00001 0.00000 0.00378 0.00378 0.99239 D4 -1.03175 0.00001 0.00000 0.00353 0.00353 -1.02822 D5 1.10205 0.00000 0.00000 0.00329 0.00329 1.10534 D6 3.11883 0.00000 0.00000 0.00335 0.00335 3.12218 D7 0.99127 0.00000 0.00000 0.00359 0.00359 0.99486 D8 3.12507 -0.00000 0.00000 0.00335 0.00335 3.12842 D9 -1.14134 -0.00000 0.00000 0.00341 0.00341 -1.13792 D10 -1.02740 0.00000 0.00000 0.00272 0.00272 -1.02468 D11 0.99742 0.00001 0.00000 0.00278 0.00278 1.00020 D12 3.12507 -0.00001 0.00000 0.00237 0.00237 3.12744 D13 3.11473 0.00000 0.00000 0.00284 0.00284 3.11758 D14 -1.14363 0.00001 0.00000 0.00291 0.00291 -1.14072 D15 0.98402 -0.00001 0.00000 0.00250 0.00250 0.98652 D16 1.10133 0.00001 0.00000 0.00301 0.00301 1.10433 D17 3.12615 0.00002 0.00000 0.00307 0.00307 3.12922 D18 -1.02939 -0.00000 0.00000 0.00266 0.00266 -1.02673 D19 3.13808 -0.00000 0.00000 0.00255 0.00255 3.14063 D20 -1.04794 0.00000 0.00000 0.00263 0.00263 -1.04531 D21 1.04002 0.00000 0.00000 0.00257 0.00257 1.04259 D22 1.00585 0.00000 0.00000 0.00272 0.00272 1.00857 D23 3.10302 0.00001 0.00000 0.00280 0.00280 3.10582 D24 -1.09221 0.00001 0.00000 0.00275 0.00275 -1.08946 D25 -1.01424 0.00000 0.00000 0.00272 0.00272 -1.01152 D26 1.08293 0.00001 0.00000 0.00280 0.00280 1.08573 D27 -3.11230 0.00000 0.00000 0.00275 0.00275 -3.10955 D28 -3.12632 0.00001 0.00000 0.00660 0.00657 -3.11976 D29 0.87308 -0.00000 0.00000 0.00652 0.00652 0.87960 D30 -1.14179 0.00004 0.00000 0.00763 0.00766 -1.13413 D31 1.02169 0.00000 0.00000 0.00610 0.00606 1.02775 D32 -1.26209 -0.00001 0.00000 0.00601 0.00601 -1.25608 D33 3.00623 0.00003 0.00000 0.00712 0.00715 3.01338 D34 -1.01101 -0.00001 0.00000 0.00612 0.00609 -1.00492 D35 2.98840 -0.00002 0.00000 0.00604 0.00603 2.99443 D36 0.97353 0.00001 0.00000 0.00714 0.00718 0.98071 D37 0.94396 -0.00001 0.00000 0.00072 0.00073 0.94469 D38 -2.91540 -0.00002 0.00000 0.00174 0.00175 -2.91365 D39 -1.11528 -0.00001 0.00000 0.00086 0.00086 -1.11442 D40 -3.05949 0.00001 0.00000 0.00080 0.00078 -3.05871 D41 -0.63566 0.00000 0.00000 0.00181 0.00181 -0.63385 D42 1.16445 0.00001 0.00000 0.00093 0.00092 1.16537 D43 -1.06171 0.00001 0.00000 0.00105 0.00109 -1.06062 D44 1.36211 0.00001 0.00000 0.00207 0.00212 1.36423 D45 -3.12096 0.00001 0.00000 0.00119 0.00123 -3.11973 D46 -0.23822 -0.00004 0.00000 -0.13828 -0.13827 -0.37649 D47 1.93420 0.00001 0.00000 -0.13767 -0.13769 1.79651 D48 -2.29785 -0.00001 0.00000 -0.13736 -0.13734 -2.43519 D49 3.09300 -0.00001 0.00000 0.00024 0.00027 3.09327 D50 -1.04939 -0.00002 0.00000 -0.00014 -0.00010 -1.04950 D51 1.00687 -0.00001 0.00000 -0.00001 0.00006 1.00693 D52 0.66462 -0.00000 0.00000 -0.00085 -0.00085 0.66377 D53 2.80541 -0.00002 0.00000 -0.00123 -0.00122 2.80419 D54 -1.42152 -0.00001 0.00000 -0.00110 -0.00106 -1.42258 D55 -1.05335 0.00000 0.00000 -0.00020 -0.00019 -1.05354 D56 1.08744 -0.00001 0.00000 -0.00058 -0.00057 1.08688 D57 -3.13948 -0.00000 0.00000 -0.00045 -0.00040 -3.13989 D58 1.80424 -0.00001 0.00000 0.00002 0.00003 1.80427 D59 -0.42561 0.00000 0.00000 0.00017 0.00016 -0.42545 D60 -2.43096 0.00000 0.00000 0.00009 0.00010 -2.43086 D61 -0.73226 0.00000 0.00000 0.00016 0.00015 -0.73211 D62 1.44160 -0.00000 0.00000 0.00024 0.00025 1.44185 D63 -2.77723 -0.00003 0.00000 0.00010 0.00011 -2.77713 D64 0.33461 -0.00002 0.00000 -0.00084 -0.00081 0.33380 D65 -1.78371 -0.00003 0.00000 -0.00120 -0.00116 -1.78487 D66 2.44084 -0.00001 0.00000 -0.00064 -0.00061 2.44022 D67 0.61741 -0.00000 0.00000 -0.00044 -0.00043 0.61698 D68 -2.61194 0.00004 0.00000 -0.00183 -0.00197 -2.61391 D69 -3.02928 -0.00001 0.00000 0.13126 0.13125 -2.89803 D70 2.27492 -0.00001 0.00000 0.00378 0.00382 2.27874 D71 -1.90071 0.00001 0.00000 0.00380 0.00383 -1.89688 D72 0.19398 0.00001 0.00000 0.00400 0.00408 0.19806 D73 0.74330 -0.00001 0.00000 -0.00142 -0.00140 0.74190 D74 -1.43150 0.00001 0.00000 -0.00112 -0.00110 -1.43259 D75 2.93669 0.00002 0.00000 -0.00119 -0.00115 2.93554 Item Value Threshold Converged? Maximum Force 0.000080 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.029620 0.000060 NO RMS Displacement 0.006069 0.000040 NO Predicted change in Energy=-2.648074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039197 0.130513 0.135772 2 6 0 0.070807 -0.295527 1.604670 3 6 0 1.504177 -0.244206 2.144301 4 1 0 1.550010 -0.552923 3.195367 5 1 0 2.165525 -0.907701 1.572863 6 1 0 1.916111 0.770487 2.076100 7 1 0 -0.574185 0.349565 2.218669 8 1 0 -0.325300 -1.315348 1.716467 9 6 0 -1.466982 0.060905 -0.421155 10 1 0 -1.854540 -0.966406 -0.333570 11 1 0 -2.119131 0.691252 0.200026 12 6 0 -1.541953 0.511456 -1.881664 13 6 0 -2.833028 0.525821 -2.535863 14 6 0 -3.966795 1.287508 -1.896509 15 1 0 -4.873137 1.264440 -2.506035 16 1 0 -4.206234 0.911092 -0.898543 17 1 0 -3.627915 2.328365 -1.790583 18 1 0 -2.786989 0.637188 -3.616406 19 1 0 -0.789214 -0.004977 -2.490534 20 1 0 0.335886 1.156624 0.015879 21 1 0 0.618197 -0.508753 -0.473748 22 1 0 -1.234587 1.710401 -1.858915 23 8 0 -0.897002 3.121099 -1.741495 24 6 0 -0.787914 3.527089 -3.046769 25 1 0 -1.360553 4.457406 -3.280809 26 1 0 0.258128 3.742435 -3.383563 27 1 0 -1.169894 2.774578 -3.786128 28 35 0 -3.716256 -1.641764 -2.688597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533386 0.000000 3 C 2.560587 1.532444 0.000000 4 H 3.514796 2.187375 1.096425 0.000000 5 H 2.829120 2.182570 1.097337 1.771227 0.000000 6 H 2.828015 2.182609 1.097243 1.771498 1.769680 7 H 2.161633 1.099615 2.162795 2.506118 3.082822 8 H 2.161242 1.099743 2.162723 2.507035 2.528044 9 C 1.534139 2.568230 3.937314 4.749553 4.255516 10 H 2.172322 2.813150 4.235847 4.920907 4.449591 11 H 2.155153 2.782551 4.217066 4.897207 4.774894 12 C 2.544296 3.925143 5.104736 6.038989 5.262429 13 C 3.885793 5.123562 6.427147 7.295321 6.627378 14 C 4.571086 5.573732 6.971788 7.729782 7.379759 15 H 5.624225 6.616191 8.035656 8.778702 8.420117 16 H 4.363863 5.100498 6.572853 7.213721 7.072140 17 H 4.628206 5.665077 6.959871 7.744187 7.439680 18 H 4.678239 6.024665 7.237175 8.162486 7.337751 19 H 2.734660 4.194610 5.176733 6.172656 5.104566 20 H 1.099075 2.168702 2.803107 3.808647 3.167525 21 H 1.101065 2.159843 2.776531 3.785846 2.596536 22 H 2.811366 4.210015 5.229441 6.198579 5.494754 23 O 3.633670 4.879222 5.673653 6.622606 6.049402 24 C 4.714432 6.081585 6.813483 7.815155 7.052032 25 H 5.669303 6.964701 7.729401 8.689973 8.048337 26 H 5.051742 6.420491 6.928436 7.962499 7.058902 27 H 4.863214 6.326578 7.171729 8.198257 7.307734 28 Br 4.963747 5.881015 7.250034 7.971208 7.300290 6 7 8 9 10 6 H 0.000000 7 H 2.529640 0.000000 8 H 3.082851 1.756727 0.000000 9 C 4.264400 2.801621 2.786922 0.000000 10 H 4.800117 3.144044 2.581276 1.101471 0.000000 11 H 4.450743 2.564864 3.089316 1.099319 1.761410 12 C 5.262054 4.216102 4.214737 1.530263 2.162957 13 C 6.624529 5.266783 5.268862 2.560121 2.834479 14 C 7.117410 5.415186 5.752300 3.151237 3.461868 15 H 8.205720 6.452970 6.720689 4.170985 4.336843 16 H 6.808185 4.819139 5.182370 2.907613 3.061806 17 H 6.936458 5.414335 6.040142 3.418529 4.015378 18 H 7.385225 6.247185 6.189656 3.504875 3.770674 19 H 5.364166 4.727423 4.430705 2.178541 2.590706 20 H 2.625019 2.516318 3.072428 2.154515 3.070397 21 H 3.134129 3.067180 2.517504 2.162233 2.518636 22 H 5.127834 4.349103 4.771302 2.200455 3.142661 23 O 5.292732 4.844430 5.653884 3.381266 4.427959 24 C 6.415169 6.153631 6.808203 4.401070 5.356364 25 H 7.281921 6.909195 7.705141 5.245776 6.192574 26 H 6.433452 6.602221 7.206377 5.030461 5.994915 27 H 6.921382 6.503317 6.907922 4.333051 5.136522 28 Br 7.761756 6.157862 5.568637 3.619338 3.077052 11 12 13 14 15 11 H 0.000000 12 C 2.167694 0.000000 13 C 2.832332 1.447431 0.000000 14 C 2.857419 2.546043 1.508101 0.000000 15 H 3.903314 3.471831 2.169906 1.092479 0.000000 16 H 2.368793 2.867861 2.171392 1.093141 1.775851 17 H 2.986485 2.767795 2.106289 1.099747 1.787285 18 H 3.874804 2.138983 1.087242 2.184697 2.445072 19 H 3.080995 1.097288 2.112103 3.481437 4.276691 20 H 2.505513 2.746488 4.117198 4.710353 5.788402 21 H 3.063814 2.772960 4.151339 5.125716 6.117937 22 H 2.461772 1.237927 2.101548 2.764998 3.722458 23 O 3.341745 2.691811 3.333870 3.579066 4.454364 24 C 4.511739 3.319652 3.667579 4.055134 4.701173 25 H 5.184165 4.190588 4.263858 4.330939 4.809735 26 H 5.272873 3.991894 4.540975 5.107638 5.765448 27 H 4.596816 2.981129 3.063672 3.688453 4.199185 28 Br 4.042019 3.164662 2.345600 3.044800 3.133324 16 17 18 19 20 16 H 0.000000 17 H 1.771681 0.000000 18 H 3.078321 2.626949 0.000000 19 H 3.879387 3.740673 2.381401 0.000000 20 H 4.639753 4.510876 4.818263 2.982830 0.000000 21 H 5.046934 5.273781 4.773340 2.510383 1.758669 22 H 3.223646 2.472765 2.578859 1.881441 2.507570 23 O 4.067643 2.844068 3.641038 3.216368 2.909903 24 C 4.810741 3.328746 3.559820 3.575596 4.032597 25 H 5.133170 3.448842 4.091626 4.567693 4.963992 26 H 5.841434 4.431535 4.355400 3.992183 4.271846 27 H 4.585857 3.197369 2.685561 3.090211 4.397772 28 Br 3.156176 4.071382 2.630207 3.359446 5.618276 21 22 23 24 25 21 H 0.000000 22 H 3.205643 0.000000 23 O 4.132655 1.455273 0.000000 24 C 4.988548 2.216048 1.371302 0.000000 25 H 6.038028 3.095752 2.090474 1.117220 0.000000 26 H 5.164231 2.946508 2.101612 1.119824 1.772532 27 H 4.994937 2.202454 2.091667 1.121978 1.767373 28 Br 4.997675 4.252536 5.615163 5.951514 6.565053 26 27 28 26 H 0.000000 27 H 1.771455 0.000000 28 Br 6.728172 5.214653 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 -2.356719 -0.636083 0.270269 2 6 0 -3.234300 -1.669009 -0.446801 3 6 0 -4.637432 -1.794525 0.156398 4 1 0 -5.240154 -2.538698 -0.377531 5 1 0 -4.588998 -2.098372 1.209716 6 1 0 -5.173161 -0.837920 0.113458 7 1 0 -3.316203 -1.399852 -1.509816 8 1 0 -2.735894 -2.648944 -0.419358 9 6 0 -0.941994 -0.518869 -0.311450 10 1 0 -0.432808 -1.494224 -0.259960 11 1 0 -1.019096 -0.266444 -1.378614 12 6 0 -0.102033 0.533900 0.415081 13 6 0 1.249793 0.776365 -0.041903 14 6 0 1.479971 1.114244 -1.493531 15 1 0 2.531273 1.322177 -1.705751 16 1 0 1.138370 0.319411 -2.161743 17 1 0 0.882736 2.012617 -1.707257 18 1 0 1.856772 1.362079 0.644108 19 1 0 -0.137440 0.382593 1.501310 20 1 0 -2.836342 0.352061 0.231561 21 1 0 -2.288298 -0.901436 1.336689 22 1 0 -0.667307 1.609112 0.176654 23 8 0 -1.371015 2.832431 -0.178455 24 6 0 -0.750731 3.784923 0.588667 25 1 0 -0.436538 4.692137 0.017331 26 1 0 -1.369225 4.179407 1.434748 27 1 0 0.193384 3.425590 1.076889 28 35 0 2.581935 -1.133612 0.239566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7746096 0.4023468 0.2847720 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 784.4347709549 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. ------------------------------------------------------------------------------ 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. 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-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000030 -0.000856 Ang= 0.10 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1455 471. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2155 2025. Error on total polarization charges = 0.01230 SCF Done: E(RB3LYP) = -2962.69826638 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012134 0.000000567 -0.000001586 2 6 0.000001871 0.000014347 0.000009919 3 6 -0.000000786 0.000015298 0.000005586 4 1 -0.000002848 0.000022498 0.000009265 5 1 -0.000000987 0.000010442 0.000012315 6 1 -0.000001391 0.000014833 0.000001565 7 1 -0.000002450 0.000010366 0.000004458 8 1 0.000000287 0.000011475 0.000005888 9 6 -0.000011600 -0.000024707 -0.000009852 10 1 0.000009352 0.000000460 0.000021774 11 1 -0.000000462 0.000012690 0.000004356 12 6 0.000069764 0.000035483 -0.000006594 13 6 0.000042418 -0.000001665 0.000025573 14 6 -0.000085547 -0.000150724 0.000002186 15 1 0.000009882 -0.000015285 -0.000035305 16 1 0.000022687 -0.000004292 0.000000202 17 1 0.000014827 0.000122710 0.000005639 18 1 0.000014727 -0.000001449 0.000001717 19 1 0.000007730 -0.000028774 0.000012923 20 1 0.000014583 0.000001279 -0.000002171 21 1 0.000003648 0.000007669 0.000005709 22 1 -0.000074990 0.000011096 -0.000044434 23 8 -0.000017259 -0.000031471 -0.000109155 24 6 0.000040074 -0.000018924 0.000084492 25 1 -0.000001521 0.000008611 0.000009756 26 1 -0.000015679 0.000002683 -0.000027934 27 1 -0.000024303 -0.000058577 0.000007397 28 35 0.000000109 0.000033359 0.000006311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150724 RMS 0.000034129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107815 RMS 0.000017819 Search for a saddle point. Step number 106 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04493 0.00005 0.00127 0.00148 0.00204 Eigenvalues --- 0.00229 0.00263 0.00279 0.00473 0.00783 Eigenvalues --- 0.01441 0.01536 0.02024 0.02608 0.02778 Eigenvalues --- 0.03204 0.03548 0.03645 0.03963 0.03978 Eigenvalues --- 0.03994 0.04048 0.04149 0.04458 0.04712 Eigenvalues --- 0.04720 0.04861 0.05813 0.06101 0.06530 Eigenvalues --- 0.06854 0.07042 0.07215 0.07306 0.07480 Eigenvalues --- 0.07581 0.08203 0.08646 0.09916 0.10787 Eigenvalues --- 0.11401 0.11817 0.12483 0.12509 0.13436 Eigenvalues --- 0.13525 0.13686 0.14398 0.15296 0.16119 Eigenvalues --- 0.16516 0.17908 0.19801 0.22473 0.22830 Eigenvalues --- 0.26785 0.27335 0.27492 0.27774 0.28397 Eigenvalues --- 0.29367 0.30910 0.31205 0.32101 0.32233 Eigenvalues --- 0.32407 0.32851 0.33225 0.33296 0.33326 Eigenvalues --- 0.33463 0.33513 0.33643 0.33697 0.34475 Eigenvalues --- 0.35177 0.37878 0.40615 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 0.69895 -0.45656 -0.41608 0.12001 0.11467 R23 A35 D61 D63 D52 1 -0.08646 0.08423 0.07904 0.07507 0.07199 RFO step: Lambda0=2.519130703D-10 Lambda=-1.03057056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306237 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00001 0.00000 0.00001 0.00001 2.89769 R2 2.89910 0.00000 0.00000 0.00003 0.00003 2.89913 R3 2.07695 0.00000 0.00000 0.00003 0.00003 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 -0.00000 0.00000 0.00000 0.00000 2.89590 R6 2.07797 0.00000 0.00000 -0.00001 -0.00001 2.07797 R7 2.07821 -0.00000 0.00000 -0.00000 -0.00000 2.07821 R8 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 -0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07741 0.00001 0.00000 0.00004 0.00004 2.07745 R13 2.89178 0.00001 0.00000 0.00002 0.00002 2.89180 R14 2.73525 -0.00001 0.00000 0.00009 0.00009 2.73534 R15 2.07357 0.00001 0.00000 0.00002 0.00002 2.07359 R16 2.33934 -0.00004 0.00000 -0.00061 -0.00061 2.33873 R17 2.84990 0.00004 0.00000 0.00015 0.00015 2.85005 R18 2.05459 -0.00000 0.00000 -0.00001 -0.00001 2.05458 R19 4.43254 -0.00002 0.00000 -0.00107 -0.00107 4.43148 R20 2.06449 0.00001 0.00000 0.00001 0.00001 2.06449 R21 2.06574 0.00001 0.00000 -0.00001 -0.00001 2.06573 R22 2.07822 0.00011 0.00000 0.00039 0.00039 2.07861 R23 5.96431 -0.00002 0.00000 -0.00072 -0.00072 5.96359 R24 6.04215 -0.00002 0.00000 -0.00910 -0.00910 6.03305 R25 2.75007 -0.00004 0.00000 0.00008 0.00008 2.75014 R26 2.59139 -0.00010 0.00000 -0.00042 -0.00042 2.59097 R27 2.11124 0.00001 0.00000 0.00008 0.00008 2.11132 R28 2.11616 -0.00001 0.00000 0.00007 0.00007 2.11623 R29 2.12023 0.00002 0.00000 0.00018 0.00018 2.12041 A1 1.98440 -0.00001 0.00000 0.00009 0.00009 1.98449 A2 1.91709 -0.00000 0.00000 -0.00018 -0.00018 1.91691 A3 1.90302 0.00001 0.00000 0.00003 0.00003 1.90306 A4 1.89692 0.00002 0.00000 0.00018 0.00018 1.89710 A5 1.90536 0.00000 0.00000 -0.00005 -0.00005 1.90531 A6 1.85241 -0.00001 0.00000 -0.00008 -0.00008 1.85233 A7 1.97700 0.00001 0.00000 -0.00002 -0.00002 1.97698 A8 1.90690 -0.00000 0.00000 -0.00001 -0.00001 1.90689 A9 1.90625 -0.00000 0.00000 0.00001 0.00001 1.90626 A10 1.90961 -0.00000 0.00000 0.00002 0.00002 1.90963 A11 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A12 1.85041 0.00000 0.00000 0.00001 0.00001 1.85042 A13 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94683 A14 1.93917 -0.00000 0.00000 0.00000 0.00000 1.93917 A15 1.93932 0.00000 0.00000 0.00000 0.00000 1.93932 A16 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87997 -0.00000 0.00000 -0.00001 -0.00001 1.87996 A18 1.87603 0.00000 0.00000 0.00001 0.00001 1.87604 A19 1.91869 -0.00002 0.00000 -0.00017 -0.00017 1.91852 A20 1.89754 0.00000 0.00000 0.00004 0.00004 1.89758 A21 1.95920 0.00000 0.00000 -0.00017 -0.00017 1.95903 A22 1.85577 0.00000 0.00000 0.00005 0.00005 1.85582 A23 1.91055 0.00002 0.00000 0.00031 0.00031 1.91086 A24 1.91922 -0.00001 0.00000 -0.00005 -0.00005 1.91917 A25 2.06916 0.00000 0.00000 -0.00001 -0.00001 2.06916 A26 1.93629 -0.00001 0.00000 -0.00004 -0.00004 1.93625 A27 1.82911 0.00002 0.00000 0.00034 0.00034 1.82945 A28 1.94526 0.00001 0.00000 -0.00006 -0.00006 1.94520 A29 1.79278 -0.00002 0.00000 -0.00032 -0.00032 1.79246 A30 1.87098 0.00001 0.00000 0.00011 0.00011 1.87109 A31 2.07599 0.00003 0.00000 0.00030 0.00030 2.07629 A32 1.99592 -0.00002 0.00000 -0.00023 -0.00023 1.99569 A33 1.93492 0.00000 0.00000 0.00009 0.00009 1.93501 A34 1.98388 0.00000 0.00000 -0.00009 -0.00009 1.98379 A35 1.78366 -0.00002 0.00000 -0.00032 -0.00033 1.78333 A36 1.61670 0.00000 0.00000 0.00022 0.00022 1.61693 A37 1.95681 -0.00002 0.00000 -0.00034 -0.00034 1.95647 A38 1.95820 0.00000 0.00000 -0.00014 -0.00014 1.95806 A39 1.86209 0.00000 0.00000 0.00043 0.00043 1.86252 A40 1.89691 0.00002 0.00000 0.00032 0.00032 1.89723 A41 1.90643 -0.00000 0.00000 -0.00019 -0.00019 1.90624 A42 1.88123 -0.00001 0.00000 -0.00007 -0.00007 1.88116 A43 1.29401 -0.00001 0.00000 -0.00041 -0.00041 1.29360 A44 1.88479 -0.00006 0.00000 -0.00105 -0.00105 1.88374 A45 3.07717 -0.00001 0.00000 0.00021 0.00021 3.07738 A46 1.80148 0.00002 0.00000 -0.00035 -0.00035 1.80113 A47 1.98795 -0.00001 0.00000 -0.00007 -0.00007 1.98788 A48 2.00151 0.00002 0.00000 0.00036 0.00036 2.00187 A49 1.98406 -0.00004 0.00000 -0.00032 -0.00032 1.98373 A50 1.82932 -0.00001 0.00000 -0.00011 -0.00011 1.82921 A51 1.81930 0.00003 0.00000 0.00011 0.00011 1.81941 A52 1.82225 0.00001 0.00000 0.00003 0.00003 1.82227 A53 1.51481 -0.00001 0.00000 0.00349 0.00349 1.51831 A54 0.75841 0.00001 0.00000 0.00010 0.00010 0.75851 D1 3.12518 -0.00000 0.00000 -0.00087 -0.00087 3.12431 D2 -1.02445 -0.00000 0.00000 -0.00086 -0.00086 -1.02531 D3 0.99239 -0.00000 0.00000 -0.00086 -0.00086 0.99153 D4 -1.02822 0.00000 0.00000 -0.00071 -0.00071 -1.02893 D5 1.10534 0.00000 0.00000 -0.00071 -0.00071 1.10463 D6 3.12218 0.00000 0.00000 -0.00070 -0.00070 3.12148 D7 0.99486 -0.00000 0.00000 -0.00089 -0.00089 0.99398 D8 3.12842 -0.00000 0.00000 -0.00088 -0.00088 3.12754 D9 -1.13792 -0.00000 0.00000 -0.00087 -0.00087 -1.13880 D10 -1.02468 0.00000 0.00000 -0.00102 -0.00102 -1.02570 D11 1.00020 -0.00001 0.00000 -0.00102 -0.00102 0.99918 D12 3.12744 -0.00001 0.00000 -0.00117 -0.00117 3.12627 D13 3.11758 0.00000 0.00000 -0.00097 -0.00097 3.11661 D14 -1.14072 -0.00000 0.00000 -0.00098 -0.00098 -1.14170 D15 0.98652 -0.00001 0.00000 -0.00113 -0.00113 0.98539 D16 1.10433 0.00000 0.00000 -0.00095 -0.00095 1.10338 D17 3.12922 -0.00000 0.00000 -0.00096 -0.00096 3.12826 D18 -1.02673 -0.00001 0.00000 -0.00111 -0.00111 -1.02784 D19 3.14063 -0.00000 0.00000 -0.00114 -0.00114 3.13948 D20 -1.04531 -0.00000 0.00000 -0.00114 -0.00114 -1.04645 D21 1.04259 -0.00000 0.00000 -0.00112 -0.00112 1.04147 D22 1.00857 -0.00000 0.00000 -0.00113 -0.00113 1.00744 D23 3.10582 -0.00000 0.00000 -0.00113 -0.00113 3.10469 D24 -1.08946 -0.00000 0.00000 -0.00111 -0.00111 -1.09057 D25 -1.01152 -0.00000 0.00000 -0.00115 -0.00115 -1.01267 D26 1.08573 -0.00000 0.00000 -0.00114 -0.00114 1.08458 D27 -3.10955 -0.00000 0.00000 -0.00113 -0.00113 -3.11068 D28 -3.11976 -0.00000 0.00000 -0.00276 -0.00276 -3.12252 D29 0.87960 -0.00000 0.00000 -0.00262 -0.00262 0.87697 D30 -1.13413 -0.00002 0.00000 -0.00292 -0.00292 -1.13705 D31 1.02775 0.00001 0.00000 -0.00265 -0.00265 1.02510 D32 -1.25608 0.00000 0.00000 -0.00251 -0.00251 -1.25859 D33 3.01338 -0.00001 0.00000 -0.00280 -0.00280 3.01058 D34 -1.00492 -0.00000 0.00000 -0.00286 -0.00286 -1.00778 D35 2.99443 -0.00000 0.00000 -0.00273 -0.00273 2.99171 D36 0.98071 -0.00002 0.00000 -0.00302 -0.00302 0.97769 D37 0.94469 -0.00001 0.00000 -0.00110 -0.00110 0.94359 D38 -2.91365 -0.00000 0.00000 -0.00117 -0.00117 -2.91481 D39 -1.11442 -0.00001 0.00000 -0.00096 -0.00096 -1.11538 D40 -3.05871 -0.00002 0.00000 -0.00123 -0.00123 -3.05993 D41 -0.63385 -0.00001 0.00000 -0.00130 -0.00130 -0.63515 D42 1.16537 -0.00001 0.00000 -0.00109 -0.00109 1.16429 D43 -1.06062 -0.00002 0.00000 -0.00130 -0.00130 -1.06192 D44 1.36423 -0.00001 0.00000 -0.00136 -0.00136 1.36287 D45 -3.11973 -0.00002 0.00000 -0.00115 -0.00115 -3.12088 D46 -0.37649 -0.00000 0.00000 0.01476 0.01476 -0.36173 D47 1.79651 -0.00000 0.00000 0.01476 0.01476 1.81127 D48 -2.43519 -0.00000 0.00000 0.01459 0.01459 -2.42060 D49 3.09327 -0.00001 0.00000 0.00076 0.00076 3.09403 D50 -1.04950 0.00001 0.00000 0.00081 0.00081 -1.04868 D51 1.00693 0.00000 0.00000 0.00091 0.00091 1.00784 D52 0.66377 -0.00001 0.00000 0.00088 0.00088 0.66465 D53 2.80419 0.00001 0.00000 0.00093 0.00093 2.80512 D54 -1.42258 0.00000 0.00000 0.00104 0.00104 -1.42154 D55 -1.05354 -0.00000 0.00000 0.00081 0.00080 -1.05274 D56 1.08688 0.00002 0.00000 0.00086 0.00086 1.08773 D57 -3.13989 0.00001 0.00000 0.00096 0.00096 -3.13892 D58 1.80427 0.00003 0.00000 -0.00003 -0.00003 1.80424 D59 -0.42545 -0.00000 0.00000 -0.00024 -0.00024 -0.42568 D60 -2.43086 0.00000 0.00000 -0.00015 -0.00015 -2.43102 D61 -0.73211 -0.00001 0.00000 -0.00047 -0.00047 -0.73257 D62 1.44185 -0.00002 0.00000 -0.00077 -0.00077 1.44107 D63 -2.77713 -0.00001 0.00000 -0.00087 -0.00087 -2.77799 D64 0.33380 -0.00000 0.00000 0.00091 0.00091 0.33471 D65 -1.78487 0.00002 0.00000 0.00118 0.00118 -1.78370 D66 2.44022 -0.00000 0.00000 0.00094 0.00094 2.44117 D67 0.61698 0.00001 0.00000 0.00054 0.00054 0.61752 D68 -2.61391 0.00000 0.00000 0.00225 0.00225 -2.61166 D69 -2.89803 -0.00002 0.00000 -0.01101 -0.01101 -2.90904 D70 2.27874 0.00002 0.00000 0.00146 0.00146 2.28020 D71 -1.89688 0.00002 0.00000 0.00154 0.00154 -1.89534 D72 0.19806 0.00002 0.00000 0.00160 0.00160 0.19966 D73 0.74190 0.00002 0.00000 0.00045 0.00044 0.74234 D74 -1.43259 0.00003 0.00000 0.00064 0.00064 -1.43195 D75 2.93554 0.00003 0.00000 0.00071 0.00071 2.93625 Item Value Threshold Converged? Maximum Force 0.000108 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.013049 0.000060 NO RMS Displacement 0.003071 0.000040 NO Predicted change in Energy=-5.151664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038554 0.129541 0.136344 2 6 0 0.070665 -0.294433 1.605905 3 6 0 1.504447 -0.247009 2.144802 4 1 0 1.549565 -0.553027 3.196688 5 1 0 2.163063 -0.914531 1.574905 6 1 0 1.920147 0.765948 2.073679 7 1 0 -0.571901 0.353833 2.219099 8 1 0 -0.328793 -1.312738 1.719574 9 6 0 -1.466588 0.062681 -0.420323 10 1 0 -1.856202 -0.963781 -0.331948 11 1 0 -2.117315 0.694834 0.200550 12 6 0 -1.540586 0.512720 -1.881050 13 6 0 -2.831182 0.526264 -2.536314 14 6 0 -3.966537 1.286358 -1.897698 15 1 0 -4.872255 1.261780 -2.508097 16 1 0 -4.205961 0.909524 -0.899891 17 1 0 -3.629642 2.328045 -1.791474 18 1 0 -2.784125 0.638454 -3.616725 19 1 0 -0.787183 -0.003690 -2.489135 20 1 0 0.339283 1.154477 0.014909 21 1 0 0.617113 -0.512319 -0.472308 22 1 0 -1.234109 1.711571 -1.858846 23 8 0 -0.896163 3.122274 -1.742038 24 6 0 -0.790988 3.528093 -3.047454 25 1 0 -1.363165 4.459258 -3.279441 26 1 0 0.254098 3.742011 -3.388215 27 1 0 -1.176800 2.775919 -3.785308 28 35 0 -3.712299 -1.641433 -2.690965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533393 0.000000 3 C 2.560575 1.532446 0.000000 4 H 3.514787 2.187374 1.096424 0.000000 5 H 2.829604 2.182570 1.097335 1.771227 0.000000 6 H 2.827506 2.182614 1.097246 1.771490 1.769688 7 H 2.161628 1.099612 2.162811 2.505732 3.082817 8 H 2.161256 1.099742 2.162721 2.507440 2.527616 9 C 1.534155 2.568322 3.937362 4.749636 4.255614 10 H 2.172210 2.813560 4.235801 4.921305 4.448933 11 H 2.155210 2.782252 4.217149 4.896938 4.774992 12 C 2.544171 3.925109 5.104596 6.038897 5.262859 13 C 3.885777 5.123694 6.427167 7.295418 6.627254 14 C 4.572155 5.574328 6.973140 7.730684 7.380710 15 H 5.624918 6.616590 8.036681 8.779400 8.420388 16 H 4.364567 5.100790 6.573924 7.214367 7.072218 17 H 4.630962 5.666731 6.963048 7.746387 7.443268 18 H 4.677893 6.024614 7.236787 8.162297 7.337537 19 H 2.733374 4.194018 5.175340 6.171770 5.103920 20 H 1.099090 2.168586 2.803250 3.808420 3.168683 21 H 1.101064 2.159873 2.776151 3.785850 2.596694 22 H 2.812997 4.210818 5.231149 6.199650 5.497984 23 O 3.635968 4.880304 5.676488 6.624231 6.054483 24 C 4.717296 6.083412 6.817620 7.818122 7.059003 25 H 5.671739 6.965634 7.732694 8.691791 8.054599 26 H 5.055502 6.423999 6.934691 7.967844 7.068245 27 H 4.866032 6.328381 7.175889 8.201415 7.314779 28 Br 4.962502 5.881183 7.248689 7.970966 7.296980 6 7 8 9 10 6 H 0.000000 7 H 2.530077 0.000000 8 H 3.082865 1.756727 0.000000 9 C 4.264341 2.802103 2.786668 0.000000 10 H 4.799981 3.145374 2.581375 1.101469 0.000000 11 H 4.451378 2.564980 3.088138 1.099339 1.761459 12 C 5.261243 4.216019 4.214883 1.530273 2.163189 13 C 6.624546 5.267640 5.268441 2.560165 2.833734 14 C 7.120092 5.416749 5.750925 3.151153 3.459510 15 H 8.208242 6.454749 6.718958 4.170756 4.334203 16 H 6.811163 4.821129 5.180008 2.907111 3.058300 17 H 6.941161 5.415901 6.039732 3.419171 4.013903 18 H 7.384248 6.247542 6.189661 3.504912 3.770671 19 H 5.361086 4.726694 4.431361 2.178527 2.591916 20 H 2.624618 2.515897 3.072354 2.154673 3.070420 21 H 3.132717 3.067189 2.517887 2.162207 2.518096 22 H 5.129160 4.348747 4.771911 2.200507 3.142598 23 O 5.295618 4.843554 5.654556 3.381334 4.427852 24 C 6.419166 6.153089 6.809686 4.400833 5.355892 25 H 7.285367 6.907572 7.705584 5.245487 6.191942 26 H 6.439329 6.603332 7.209699 5.030568 5.994882 27 H 6.925228 6.502715 6.909411 4.332293 5.135429 28 Br 7.760268 6.160513 5.568574 3.619812 3.077218 11 12 13 14 15 11 H 0.000000 12 C 2.167682 0.000000 13 C 2.833451 1.447478 0.000000 14 C 2.858700 2.546376 1.508179 0.000000 15 H 3.904855 3.471930 2.169737 1.092481 0.000000 16 H 2.370550 2.867813 2.171356 1.093135 1.776051 17 H 2.987084 2.769040 2.106831 1.099952 1.787332 18 H 3.875488 2.138870 1.087239 2.184704 2.444970 19 H 3.080843 1.097297 2.112110 3.481711 4.276632 20 H 2.506114 2.745983 4.117674 4.713337 5.791131 21 H 3.063830 2.773252 4.150845 5.126093 6.117600 22 H 2.460674 1.237604 2.101084 2.765588 3.722894 23 O 3.340258 2.691538 3.333832 3.580784 4.456186 24 C 4.509548 3.318866 3.665328 4.053570 4.699343 25 H 5.181695 4.190720 4.263303 4.330595 4.809631 26 H 5.271444 3.990082 4.537148 5.105452 5.762434 27 H 4.593751 2.980035 3.059070 3.683001 4.192884 28 Br 4.045118 3.164281 2.345037 3.043989 3.131706 16 17 18 19 20 16 H 0.000000 17 H 1.771797 0.000000 18 H 3.078357 2.627005 0.000000 19 H 3.879136 3.742096 2.381509 0.000000 20 H 4.642855 4.515822 4.817751 2.980019 0.000000 21 H 5.046436 5.276627 4.772846 2.509649 1.758630 22 H 3.224093 2.474501 2.577648 1.881256 2.509357 23 O 4.069427 2.846954 3.639809 3.215848 2.912974 24 C 4.809466 3.327995 3.556217 3.575643 4.036042 25 H 5.132675 3.448628 4.090407 4.568833 4.967157 26 H 5.840108 4.430837 4.349147 3.990349 4.275962 27 H 4.580925 3.192553 2.679677 3.091616 4.401049 28 Br 3.155794 4.070954 2.629910 3.358458 5.617311 21 22 23 24 25 21 H 0.000000 22 H 3.208613 0.000000 23 O 4.136724 1.455313 0.000000 24 C 4.993902 2.215604 1.371080 0.000000 25 H 6.043018 3.095889 2.090269 1.117261 0.000000 26 H 5.170456 2.945576 2.101683 1.119859 1.772516 27 H 5.000660 2.201676 2.091332 1.122072 1.767558 28 Br 4.994111 4.251644 5.614623 5.948541 6.563777 26 27 28 26 H 0.000000 27 H 1.771577 0.000000 28 Br 6.723089 5.209543 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 -2.357331 -0.634789 0.270564 2 6 0 -3.237160 -1.664573 -0.448282 3 6 0 -4.638844 -1.791749 0.157933 4 1 0 -5.243628 -2.532764 -0.378051 5 1 0 -4.587967 -2.100763 1.209630 6 1 0 -5.173810 -0.834463 0.121022 7 1 0 -3.321561 -1.391304 -1.510048 8 1 0 -2.739150 -2.644835 -0.425823 9 6 0 -0.943565 -0.516751 -0.313356 10 1 0 -0.434850 -1.492512 -0.265044 11 1 0 -1.022391 -0.261712 -1.379793 12 6 0 -0.102157 0.534119 0.414271 13 6 0 1.250214 0.774850 -0.042165 14 6 0 1.481920 1.112189 -1.493757 15 1 0 2.533847 1.317935 -1.705025 16 1 0 1.139014 0.317944 -2.161989 17 1 0 0.886784 2.012003 -1.708330 18 1 0 1.857381 1.360039 0.644123 19 1 0 -0.138015 0.381859 1.500361 20 1 0 -2.836413 0.353792 0.236093 21 1 0 -2.287113 -0.903713 1.335970 22 1 0 -0.665143 1.610349 0.176702 23 8 0 -1.367350 2.835129 -0.176504 24 6 0 -0.742274 3.786015 0.588321 25 1 0 -0.429107 4.693044 0.016048 26 1 0 -1.356118 4.181221 1.437491 27 1 0 0.203480 3.424550 1.071994 28 35 0 2.579678 -1.136216 0.239872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742294 0.4025173 0.2848203 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 784.4738654550 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000047 0.000621 Ang= -0.07 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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 158. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 810 182. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 158. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2150 2012. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826865 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000165 0.000004964 0.000003234 2 6 -0.000001148 0.000011022 0.000005890 3 6 -0.000001784 0.000015182 0.000007219 4 1 -0.000002527 0.000018358 0.000008029 5 1 0.000000039 0.000014331 0.000009946 6 1 -0.000003613 0.000015460 0.000004275 7 1 -0.000003259 0.000011558 0.000002023 8 1 0.000000926 0.000010340 0.000008599 9 6 0.000000771 0.000004417 0.000000643 10 1 0.000001194 0.000002045 0.000004957 11 1 -0.000001006 0.000003444 -0.000001291 12 6 -0.000008800 -0.000008322 0.000000113 13 6 0.000005870 -0.000004574 0.000006764 14 6 0.000008134 -0.000021275 -0.000008429 15 1 0.000000229 -0.000012213 -0.000003813 16 1 0.000000407 -0.000006276 -0.000005554 17 1 -0.000000830 -0.000004985 -0.000010539 18 1 0.000002172 -0.000010873 -0.000000562 19 1 0.000003246 -0.000005443 0.000002835 20 1 -0.000002441 0.000005378 -0.000000967 21 1 0.000001227 0.000004141 0.000006813 22 1 0.000006365 0.000000421 -0.000001873 23 8 -0.000007758 -0.000004122 0.000004747 24 6 0.000002993 -0.000007046 -0.000010447 25 1 -0.000003433 -0.000006724 -0.000010472 26 1 -0.000002271 -0.000006989 -0.000012243 27 1 0.000000486 -0.000013438 -0.000015264 28 35 0.000004977 -0.000008779 0.000005367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021275 RMS 0.000007371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010317 RMS 0.000002218 Search for a saddle point. Step number 107 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04480 0.00006 0.00107 0.00149 0.00197 Eigenvalues --- 0.00225 0.00259 0.00279 0.00482 0.00782 Eigenvalues --- 0.01428 0.01509 0.02020 0.02605 0.02777 Eigenvalues --- 0.03207 0.03546 0.03643 0.03962 0.03977 Eigenvalues --- 0.03994 0.04048 0.04148 0.04461 0.04712 Eigenvalues --- 0.04720 0.04851 0.05801 0.06103 0.06529 Eigenvalues --- 0.06856 0.07042 0.07217 0.07306 0.07481 Eigenvalues --- 0.07579 0.08203 0.08654 0.09916 0.10765 Eigenvalues --- 0.11381 0.11813 0.12457 0.12488 0.13435 Eigenvalues --- 0.13519 0.13682 0.14400 0.15307 0.16119 Eigenvalues --- 0.16513 0.17870 0.19797 0.22475 0.22831 Eigenvalues --- 0.26785 0.27335 0.27491 0.27774 0.28397 Eigenvalues --- 0.29366 0.30909 0.31203 0.32101 0.32232 Eigenvalues --- 0.32407 0.32851 0.33224 0.33296 0.33326 Eigenvalues --- 0.33463 0.33513 0.33637 0.33697 0.34475 Eigenvalues --- 0.35177 0.37882 0.40617 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69807 0.45597 0.41687 -0.11997 -0.11502 R23 A35 D61 D63 D52 1 0.08624 -0.08401 -0.07837 -0.07448 -0.07406 RFO step: Lambda0=7.427284170D-10 Lambda=-1.62496733D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044547 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00000 0.00000 -0.00000 -0.00000 2.89769 R2 2.89913 -0.00000 0.00000 -0.00001 -0.00001 2.89913 R3 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 0.00000 0.00000 0.00000 0.00000 2.89590 R6 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 -0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07349 -0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 R13 2.89180 -0.00001 0.00000 -0.00001 -0.00001 2.89179 R14 2.73534 -0.00001 0.00000 -0.00001 -0.00001 2.73533 R15 2.07359 0.00000 0.00000 -0.00000 -0.00000 2.07359 R16 2.33873 0.00000 0.00000 -0.00003 -0.00003 2.33870 R17 2.85005 -0.00001 0.00000 -0.00006 -0.00006 2.84999 R18 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05459 R19 4.43148 0.00000 0.00000 -0.00031 -0.00031 4.43117 R20 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R21 2.06573 -0.00000 0.00000 -0.00001 -0.00001 2.06572 R22 2.07861 0.00000 0.00000 0.00001 0.00001 2.07861 R23 5.96359 -0.00000 0.00000 -0.00003 -0.00003 5.96355 R24 6.03305 0.00000 0.00000 0.00171 0.00171 6.03476 R25 2.75014 -0.00000 0.00000 0.00008 0.00008 2.75022 R26 2.59097 0.00001 0.00000 0.00004 0.00004 2.59100 R27 2.11132 0.00000 0.00000 0.00001 0.00001 2.11132 R28 2.11623 0.00000 0.00000 0.00001 0.00001 2.11624 R29 2.12041 0.00001 0.00000 0.00003 0.00003 2.12044 A1 1.98449 0.00000 0.00000 0.00003 0.00003 1.98452 A2 1.91691 0.00000 0.00000 0.00003 0.00003 1.91693 A3 1.90306 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A4 1.89710 -0.00000 0.00000 -0.00007 -0.00007 1.89703 A5 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A6 1.85233 0.00000 0.00000 0.00001 0.00001 1.85234 A7 1.97698 -0.00000 0.00000 -0.00001 -0.00001 1.97697 A8 1.90689 0.00000 0.00000 0.00000 0.00000 1.90690 A9 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A10 1.90963 0.00000 0.00000 0.00000 0.00000 1.90964 A11 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A12 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A13 1.94683 0.00000 0.00000 0.00000 0.00000 1.94684 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A15 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A16 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87996 0.00000 0.00000 0.00000 0.00000 1.87996 A18 1.87604 0.00000 0.00000 -0.00000 -0.00000 1.87604 A19 1.91852 0.00000 0.00000 0.00004 0.00004 1.91855 A20 1.89758 0.00000 0.00000 -0.00001 -0.00001 1.89756 A21 1.95903 -0.00000 0.00000 -0.00006 -0.00006 1.95897 A22 1.85582 -0.00000 0.00000 0.00001 0.00001 1.85583 A23 1.91086 0.00000 0.00000 0.00005 0.00005 1.91091 A24 1.91917 0.00000 0.00000 -0.00001 -0.00001 1.91916 A25 2.06916 -0.00000 0.00000 0.00001 0.00001 2.06916 A26 1.93625 0.00000 0.00000 0.00002 0.00002 1.93627 A27 1.82945 -0.00001 0.00000 -0.00011 -0.00011 1.82934 A28 1.94520 -0.00000 0.00000 -0.00000 -0.00000 1.94520 A29 1.79246 0.00001 0.00000 0.00012 0.00012 1.79258 A30 1.87109 -0.00000 0.00000 -0.00004 -0.00004 1.87105 A31 2.07629 -0.00000 0.00000 -0.00002 -0.00002 2.07627 A32 1.99569 0.00000 0.00000 -0.00001 -0.00001 1.99568 A33 1.93501 0.00000 0.00000 0.00008 0.00008 1.93509 A34 1.98379 -0.00000 0.00000 -0.00003 -0.00003 1.98376 A35 1.78333 -0.00000 0.00000 -0.00004 -0.00004 1.78329 A36 1.61693 -0.00000 0.00000 0.00005 0.00005 1.61697 A37 1.95647 0.00000 0.00000 0.00004 0.00004 1.95650 A38 1.95806 0.00000 0.00000 -0.00001 -0.00001 1.95805 A39 1.86252 -0.00000 0.00000 -0.00001 -0.00001 1.86252 A40 1.89723 -0.00000 0.00000 -0.00003 -0.00003 1.89720 A41 1.90624 0.00000 0.00000 -0.00001 -0.00001 1.90622 A42 1.88116 -0.00000 0.00000 0.00002 0.00002 1.88118 A43 1.29360 -0.00000 0.00000 -0.00018 -0.00018 1.29342 A44 1.88374 0.00000 0.00000 0.00018 0.00018 1.88392 A45 3.07738 -0.00000 0.00000 -0.00013 -0.00013 3.07725 A46 1.80113 -0.00000 0.00000 0.00002 0.00002 1.80116 A47 1.98788 -0.00000 0.00000 -0.00004 -0.00004 1.98784 A48 2.00187 0.00000 0.00000 0.00003 0.00003 2.00190 A49 1.98373 0.00000 0.00000 0.00007 0.00007 1.98380 A50 1.82921 -0.00000 0.00000 -0.00002 -0.00002 1.82919 A51 1.81941 0.00000 0.00000 0.00001 0.00001 1.81942 A52 1.82227 -0.00000 0.00000 -0.00006 -0.00006 1.82221 A53 1.51831 -0.00000 0.00000 0.00012 0.00012 1.51843 A54 0.75851 -0.00000 0.00000 -0.00001 -0.00001 0.75850 D1 3.12431 0.00000 0.00000 0.00022 0.00022 3.12453 D2 -1.02531 0.00000 0.00000 0.00023 0.00023 -1.02509 D3 0.99153 0.00000 0.00000 0.00023 0.00023 0.99176 D4 -1.02893 -0.00000 0.00000 0.00018 0.00018 -1.02875 D5 1.10463 -0.00000 0.00000 0.00018 0.00018 1.10481 D6 3.12148 -0.00000 0.00000 0.00018 0.00018 3.12166 D7 0.99398 0.00000 0.00000 0.00021 0.00021 0.99418 D8 3.12754 0.00000 0.00000 0.00021 0.00021 3.12775 D9 -1.13880 0.00000 0.00000 0.00021 0.00021 -1.13859 D10 -1.02570 -0.00000 0.00000 -0.00016 -0.00016 -1.02586 D11 0.99918 0.00000 0.00000 -0.00014 -0.00014 0.99904 D12 3.12627 -0.00000 0.00000 -0.00020 -0.00020 3.12606 D13 3.11661 -0.00000 0.00000 -0.00016 -0.00016 3.11644 D14 -1.14170 0.00000 0.00000 -0.00014 -0.00014 -1.14184 D15 0.98539 -0.00000 0.00000 -0.00021 -0.00021 0.98518 D16 1.10338 -0.00000 0.00000 -0.00014 -0.00014 1.10324 D17 3.12826 0.00000 0.00000 -0.00012 -0.00012 3.12814 D18 -1.02784 -0.00000 0.00000 -0.00019 -0.00019 -1.02802 D19 3.13948 0.00000 0.00000 0.00015 0.00015 3.13963 D20 -1.04645 0.00000 0.00000 0.00015 0.00015 -1.04631 D21 1.04147 0.00000 0.00000 0.00014 0.00014 1.04161 D22 1.00744 0.00000 0.00000 0.00014 0.00014 1.00759 D23 3.10469 0.00000 0.00000 0.00014 0.00014 3.10484 D24 -1.09057 0.00000 0.00000 0.00014 0.00014 -1.09043 D25 -1.01267 0.00000 0.00000 0.00014 0.00014 -1.01253 D26 1.08458 0.00000 0.00000 0.00014 0.00014 1.08472 D27 -3.11068 0.00000 0.00000 0.00014 0.00014 -3.11054 D28 -3.12252 -0.00000 0.00000 -0.00030 -0.00030 -3.12282 D29 0.87697 -0.00000 0.00000 -0.00032 -0.00032 0.87665 D30 -1.13705 0.00000 0.00000 -0.00023 -0.00023 -1.13727 D31 1.02510 -0.00000 0.00000 -0.00034 -0.00034 1.02476 D32 -1.25859 -0.00000 0.00000 -0.00036 -0.00036 -1.25895 D33 3.01058 0.00000 0.00000 -0.00027 -0.00027 3.01031 D34 -1.00778 -0.00000 0.00000 -0.00037 -0.00037 -1.00815 D35 2.99171 -0.00000 0.00000 -0.00039 -0.00039 2.99131 D36 0.97769 0.00000 0.00000 -0.00030 -0.00030 0.97739 D37 0.94359 -0.00000 0.00000 -0.00019 -0.00019 0.94340 D38 -2.91481 -0.00000 0.00000 -0.00028 -0.00028 -2.91510 D39 -1.11538 -0.00000 0.00000 -0.00018 -0.00018 -1.11556 D40 -3.05993 -0.00000 0.00000 -0.00016 -0.00016 -3.06009 D41 -0.63515 -0.00000 0.00000 -0.00025 -0.00025 -0.63540 D42 1.16429 -0.00000 0.00000 -0.00015 -0.00015 1.16413 D43 -1.06192 0.00000 0.00000 -0.00014 -0.00014 -1.06205 D44 1.36287 0.00000 0.00000 -0.00023 -0.00023 1.36263 D45 -3.12088 0.00000 0.00000 -0.00013 -0.00013 -3.12101 D46 -0.36173 0.00000 0.00000 0.00490 0.00490 -0.35683 D47 1.81127 -0.00000 0.00000 0.00492 0.00492 1.81619 D48 -2.42060 0.00000 0.00000 0.00495 0.00495 -2.41564 D49 3.09403 0.00000 0.00000 0.00025 0.00025 3.09428 D50 -1.04868 0.00000 0.00000 0.00023 0.00023 -1.04845 D51 1.00784 0.00000 0.00000 0.00025 0.00025 1.00809 D52 0.66465 -0.00000 0.00000 0.00034 0.00034 0.66499 D53 2.80512 -0.00000 0.00000 0.00032 0.00032 2.80544 D54 -1.42154 -0.00000 0.00000 0.00034 0.00034 -1.42120 D55 -1.05274 0.00000 0.00000 0.00031 0.00031 -1.05243 D56 1.08773 0.00000 0.00000 0.00029 0.00029 1.08803 D57 -3.13892 0.00000 0.00000 0.00031 0.00031 -3.13861 D58 1.80424 -0.00000 0.00000 -0.00008 -0.00008 1.80416 D59 -0.42568 -0.00000 0.00000 -0.00007 -0.00007 -0.42576 D60 -2.43102 -0.00000 0.00000 -0.00005 -0.00005 -2.43106 D61 -0.73257 -0.00000 0.00000 -0.00013 -0.00013 -0.73271 D62 1.44107 0.00000 0.00000 -0.00011 -0.00011 1.44096 D63 -2.77799 -0.00000 0.00000 -0.00014 -0.00014 -2.77813 D64 0.33471 -0.00000 0.00000 -0.00045 -0.00045 0.33426 D65 -1.78370 -0.00000 0.00000 -0.00048 -0.00048 -1.78418 D66 2.44117 0.00000 0.00000 -0.00045 -0.00045 2.44072 D67 0.61752 -0.00000 0.00000 0.00015 0.00015 0.61767 D68 -2.61166 0.00000 0.00000 0.00067 0.00067 -2.61099 D69 -2.90904 -0.00000 0.00000 -0.00514 -0.00514 -2.91418 D70 2.28020 0.00000 0.00000 0.00003 0.00003 2.28023 D71 -1.89534 -0.00000 0.00000 -0.00001 -0.00001 -1.89535 D72 0.19966 -0.00000 0.00000 -0.00001 -0.00001 0.19965 D73 0.74234 -0.00000 0.00000 -0.00023 -0.00023 0.74211 D74 -1.43195 -0.00000 0.00000 -0.00023 -0.00023 -1.43219 D75 2.93625 0.00000 0.00000 -0.00019 -0.00019 2.93605 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001871 0.000060 NO RMS Displacement 0.000445 0.000040 NO Predicted change in Energy=-7.766875D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038679 0.129381 0.136136 2 6 0 0.070668 -0.294199 1.605799 3 6 0 1.504510 -0.246684 2.144532 4 1 0 1.549751 -0.552558 3.196455 5 1 0 2.163071 -0.914275 1.574652 6 1 0 1.920189 0.766269 2.073221 7 1 0 -0.571811 0.354255 2.218884 8 1 0 -0.328812 -1.312460 1.719784 9 6 0 -1.466802 0.062738 -0.420319 10 1 0 -1.856649 -0.963620 -0.331770 11 1 0 -2.117295 0.695129 0.200555 12 6 0 -1.540829 0.512670 -1.881073 13 6 0 -2.831415 0.526069 -2.536350 14 6 0 -3.966862 1.285905 -1.897664 15 1 0 -4.872670 1.261063 -2.507918 16 1 0 -4.206065 0.909079 -0.899808 17 1 0 -3.630216 2.327689 -1.791574 18 1 0 -2.784355 0.638470 -3.616740 19 1 0 -0.787373 -0.003694 -2.489129 20 1 0 0.339348 1.154200 0.014327 21 1 0 0.616742 -0.512809 -0.472433 22 1 0 -1.234355 1.711504 -1.858826 23 8 0 -0.896015 3.122125 -1.741673 24 6 0 -0.790346 3.528176 -3.046996 25 1 0 -1.362174 4.459576 -3.278918 26 1 0 0.254892 3.741868 -3.387446 27 1 0 -1.176145 2.776292 -3.785181 28 35 0 -3.712270 -1.641536 -2.691301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533391 0.000000 3 C 2.560569 1.532446 0.000000 4 H 3.514783 2.187378 1.096424 0.000000 5 H 2.829532 2.182570 1.097335 1.771227 0.000000 6 H 2.827558 2.182613 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505790 3.082821 8 H 2.161256 1.099742 2.162720 2.507391 2.527666 9 C 1.534151 2.568341 3.937372 4.749656 4.255637 10 H 2.172235 2.813690 4.235972 4.921474 4.449160 11 H 2.155195 2.782205 4.217052 4.896873 4.774920 12 C 2.544110 3.925078 5.104528 6.038848 5.262802 13 C 3.885732 5.123702 6.427133 7.295416 6.627203 14 C 4.572145 5.574283 6.973097 7.730654 7.380640 15 H 5.624873 6.616502 8.036604 8.779327 8.420280 16 H 4.364427 5.100627 6.573771 7.214235 7.072020 17 H 4.631173 5.666832 6.963169 7.746503 7.443385 18 H 4.677818 6.024612 7.236720 8.162270 7.337479 19 H 2.733179 4.193932 5.175190 6.171651 5.103783 20 H 1.099089 2.168602 2.803186 3.808416 3.168465 21 H 1.101063 2.159870 2.776232 3.785872 2.596703 22 H 2.812939 4.210648 5.230942 6.199442 5.497817 23 O 3.635617 4.879684 5.675736 6.623456 6.053804 24 C 4.716900 6.082796 6.816737 7.817233 7.058164 25 H 5.671404 6.965047 7.731790 8.690872 8.053743 26 H 5.054886 6.423105 6.933460 7.966587 7.067053 27 H 4.865870 6.328122 7.175360 8.200914 7.314264 28 Br 4.962440 5.881412 7.248840 7.971223 7.297047 6 7 8 9 10 6 H 0.000000 7 H 2.530027 0.000000 8 H 3.082862 1.756727 0.000000 9 C 4.264317 2.802032 2.786796 0.000000 10 H 4.800104 3.145384 2.581637 1.101469 0.000000 11 H 4.451203 2.564833 3.088227 1.099338 1.761464 12 C 5.261121 4.215891 4.215003 1.530268 2.163218 13 C 6.624468 5.267597 5.268575 2.560162 2.833640 14 C 7.120064 5.416669 5.750899 3.151029 3.459102 15 H 8.208202 6.454637 6.718864 4.170610 4.333730 16 H 6.811041 4.820983 5.179826 2.906848 3.057684 17 H 6.941301 5.415907 6.039833 3.419167 4.013637 18 H 7.384085 6.247450 6.189855 3.504928 3.770724 19 H 5.360856 4.726519 4.431489 2.178535 2.592105 20 H 2.624612 2.515988 3.072366 2.154620 3.070399 21 H 3.132949 3.067189 2.517803 2.162204 2.518071 22 H 5.128899 4.348425 4.771877 2.200400 3.142521 23 O 5.294759 4.842749 5.654109 3.381068 4.427636 24 C 6.418080 6.152319 6.809330 4.400715 5.355903 25 H 7.284217 6.906820 7.705275 5.245447 6.192031 26 H 6.437879 6.602295 7.209074 5.030315 5.994780 27 H 6.924474 6.502329 6.909451 4.332454 5.135765 28 Br 7.760333 6.160810 5.568999 3.619949 3.077383 11 12 13 14 15 11 H 0.000000 12 C 2.167666 0.000000 13 C 2.833584 1.447473 0.000000 14 C 2.858748 2.546331 1.508148 0.000000 15 H 3.904894 3.471914 2.169734 1.092481 0.000000 16 H 2.370556 2.867665 2.171320 1.093130 1.776027 17 H 2.987098 2.769087 2.106801 1.099954 1.787326 18 H 3.875554 2.138860 1.087240 2.184655 2.445029 19 H 3.080819 1.097297 2.112104 3.481673 4.276636 20 H 2.506097 2.745755 4.117553 4.713438 5.791224 21 H 3.063819 2.773262 4.150759 5.126020 6.117472 22 H 2.460416 1.237588 2.101165 2.765725 3.723110 23 O 3.339773 2.691556 3.334185 3.581360 4.456957 24 C 4.509272 3.319018 3.665975 4.054503 4.700614 25 H 5.181505 4.190937 4.264100 4.331795 4.811289 26 H 5.271019 3.990175 4.537733 5.106311 5.763667 27 H 4.593810 2.980371 3.059903 3.684030 4.194236 28 Br 4.045588 3.164210 2.344872 3.043779 3.131332 16 17 18 19 20 16 H 0.000000 17 H 1.771808 0.000000 18 H 3.078345 2.626818 0.000000 19 H 3.878989 3.742150 2.381558 0.000000 20 H 4.642899 4.516170 4.817483 2.979516 0.000000 21 H 5.046175 5.276856 4.772794 2.509542 1.758636 22 H 3.224075 2.474743 2.577628 1.881218 2.509149 23 O 4.069735 2.847713 3.640089 3.215780 2.912454 24 C 4.810117 3.328981 3.556836 3.575658 4.035303 25 H 5.133606 3.449804 4.091158 4.568910 4.966503 26 H 5.840649 4.431791 4.349791 3.990304 4.274952 27 H 4.581733 3.193459 2.680485 3.091799 4.400473 28 Br 3.155775 4.070748 2.629808 3.358336 5.617132 21 22 23 24 25 21 H 0.000000 22 H 3.208771 0.000000 23 O 4.136683 1.455353 0.000000 24 C 4.993779 2.215670 1.371099 0.000000 25 H 6.042936 3.095949 2.090264 1.117264 0.000000 26 H 5.170155 2.945661 2.101722 1.119863 1.772509 27 H 5.000693 2.201819 2.091410 1.122090 1.767584 28 Br 4.993770 4.251582 5.614762 5.948956 6.564435 26 27 28 26 H 0.000000 27 H 1.771552 0.000000 28 Br 6.723394 5.210155 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 -2.356994 -0.635348 0.270634 2 6 0 -3.236883 -1.664994 -0.448334 3 6 0 -4.638494 -1.792322 0.158019 4 1 0 -5.243284 -2.533338 -0.377957 5 1 0 -4.587481 -2.101417 1.209686 6 1 0 -5.173531 -0.835070 0.121245 7 1 0 -3.321410 -1.391502 -1.510032 8 1 0 -2.738855 -2.645253 -0.426137 9 6 0 -0.943390 -0.516903 -0.313587 10 1 0 -0.434432 -1.492554 -0.265611 11 1 0 -1.022530 -0.261637 -1.379946 12 6 0 -0.102125 0.534047 0.414077 13 6 0 1.250225 0.774952 -0.042313 14 6 0 1.481924 1.112102 -1.493918 15 1 0 2.533850 1.317770 -1.705264 16 1 0 1.138979 0.317791 -2.162044 17 1 0 0.886832 2.011927 -1.708581 18 1 0 1.857209 1.360437 0.643886 19 1 0 -0.137997 0.381790 1.500167 20 1 0 -2.836164 0.353204 0.236602 21 1 0 -2.286479 -0.904620 1.335931 22 1 0 -0.665366 1.610128 0.176517 23 8 0 -1.368322 2.834557 -0.176579 24 6 0 -0.743916 3.785752 0.588442 25 1 0 -0.431315 4.693056 0.016289 26 1 0 -1.358072 4.180478 1.437617 27 1 0 0.202041 3.424888 1.072206 28 35 0 2.580071 -1.135607 0.239998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7743510 0.4024711 0.2848190 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 784.4760132103 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000011 0.000007 -0.000116 Ang= 0.01 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1834 185. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1342 983. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826836 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000400 0.000005436 0.000003858 2 6 -0.000000847 0.000010431 0.000005311 3 6 -0.000001831 0.000014720 0.000006912 4 1 -0.000002711 0.000018832 0.000008232 5 1 -0.000000064 0.000013963 0.000010322 6 1 -0.000003427 0.000015393 0.000003988 7 1 -0.000002731 0.000011886 0.000002522 8 1 0.000000113 0.000010500 0.000008442 9 6 -0.000000011 -0.000000631 0.000001689 10 1 0.000002565 0.000000210 0.000005907 11 1 -0.000002387 0.000002922 -0.000000683 12 6 0.000002012 -0.000002962 0.000001751 13 6 0.000002115 -0.000008978 -0.000006571 14 6 -0.000002462 -0.000004507 -0.000003182 15 1 0.000002485 -0.000010841 -0.000007142 16 1 0.000000758 -0.000005934 -0.000000880 17 1 -0.000004291 -0.000005644 -0.000006581 18 1 0.000004090 -0.000012314 -0.000001645 19 1 0.000003313 -0.000005925 0.000002842 20 1 -0.000001015 0.000005895 0.000001649 21 1 0.000002161 0.000004773 0.000006716 22 1 0.000010045 -0.000006035 -0.000003514 23 8 -0.000008411 -0.000002913 -0.000015278 24 6 -0.000001678 -0.000008423 -0.000006849 25 1 -0.000002859 -0.000009349 -0.000014019 26 1 -0.000002273 -0.000006191 -0.000007552 27 1 -0.000000569 -0.000009887 -0.000002172 28 35 0.000008312 -0.000014428 0.000005928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018832 RMS 0.000006948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005833 RMS 0.000001409 Search for a saddle point. Step number 108 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04471 0.00008 0.00109 0.00147 0.00184 Eigenvalues --- 0.00225 0.00260 0.00278 0.00471 0.00779 Eigenvalues --- 0.01425 0.01505 0.01998 0.02601 0.02777 Eigenvalues --- 0.03207 0.03544 0.03640 0.03962 0.03977 Eigenvalues --- 0.03994 0.04048 0.04149 0.04459 0.04712 Eigenvalues --- 0.04720 0.04844 0.05794 0.06105 0.06519 Eigenvalues --- 0.06853 0.07043 0.07217 0.07307 0.07480 Eigenvalues --- 0.07577 0.08204 0.08656 0.09916 0.10759 Eigenvalues --- 0.11372 0.11811 0.12440 0.12487 0.13435 Eigenvalues --- 0.13516 0.13680 0.14402 0.15309 0.16119 Eigenvalues --- 0.16510 0.17824 0.19788 0.22475 0.22830 Eigenvalues --- 0.26784 0.27334 0.27488 0.27774 0.28397 Eigenvalues --- 0.29365 0.30908 0.31201 0.32100 0.32232 Eigenvalues --- 0.32407 0.32851 0.33224 0.33295 0.33326 Eigenvalues --- 0.33463 0.33513 0.33631 0.33697 0.34475 Eigenvalues --- 0.35175 0.37883 0.40617 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69757 0.45578 0.41746 -0.11986 -0.11537 R23 A35 D61 D52 D63 1 0.08648 -0.08388 -0.07807 -0.07488 -0.07449 RFO step: Lambda0=9.350575869D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019371 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00000 0.00000 0.00000 0.00000 2.89769 R2 2.89913 0.00000 0.00000 0.00000 0.00000 2.89913 R3 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R4 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 R5 2.89590 -0.00000 0.00000 -0.00000 -0.00000 2.89590 R6 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 0.00000 0.00000 -0.00000 -0.00000 2.07821 R8 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 -0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R13 2.89179 0.00000 0.00000 0.00000 0.00000 2.89179 R14 2.73533 0.00000 0.00000 0.00001 0.00001 2.73534 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R16 2.33870 -0.00000 0.00000 -0.00002 -0.00002 2.33868 R17 2.84999 0.00001 0.00000 0.00002 0.00002 2.85001 R18 2.05459 0.00000 0.00000 -0.00000 -0.00000 2.05459 R19 4.43117 0.00000 0.00000 0.00010 0.00010 4.43126 R20 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R21 2.06572 0.00000 0.00000 0.00001 0.00001 2.06572 R22 2.07861 0.00000 0.00000 -0.00000 -0.00000 2.07861 R23 5.96355 0.00000 0.00000 0.00010 0.00010 5.96365 R24 6.03476 -0.00000 0.00000 -0.00052 -0.00052 6.03425 R25 2.75022 -0.00000 0.00000 0.00003 0.00003 2.75024 R26 2.59100 -0.00001 0.00000 -0.00002 -0.00002 2.59098 R27 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 R28 2.11624 -0.00000 0.00000 0.00000 0.00000 2.11624 R29 2.12044 -0.00000 0.00000 -0.00001 -0.00001 2.12043 A1 1.98452 -0.00000 0.00000 -0.00001 -0.00001 1.98451 A2 1.91693 0.00000 0.00000 -0.00001 -0.00001 1.91692 A3 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A4 1.89703 0.00000 0.00000 0.00003 0.00003 1.89706 A5 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A6 1.85234 -0.00000 0.00000 -0.00000 -0.00000 1.85234 A7 1.97697 0.00000 0.00000 0.00000 0.00000 1.97697 A8 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A10 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A11 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A12 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85042 A13 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94683 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A15 1.93932 0.00000 0.00000 0.00000 0.00000 1.93932 A16 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87996 0.00000 0.00000 -0.00000 -0.00000 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91855 -0.00000 0.00000 -0.00002 -0.00002 1.91854 A20 1.89756 -0.00000 0.00000 0.00001 0.00001 1.89757 A21 1.95897 0.00000 0.00000 0.00002 0.00002 1.95899 A22 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A23 1.91091 -0.00000 0.00000 -0.00002 -0.00002 1.91089 A24 1.91916 -0.00000 0.00000 0.00000 0.00000 1.91916 A25 2.06916 -0.00000 0.00000 -0.00002 -0.00002 2.06914 A26 1.93627 0.00000 0.00000 -0.00000 -0.00000 1.93627 A27 1.82934 0.00000 0.00000 0.00005 0.00005 1.82939 A28 1.94520 0.00000 0.00000 -0.00001 -0.00001 1.94519 A29 1.79258 -0.00000 0.00000 -0.00002 -0.00002 1.79256 A30 1.87105 -0.00000 0.00000 0.00002 0.00002 1.87107 A31 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A32 1.99568 0.00000 0.00000 0.00001 0.00001 1.99569 A33 1.93509 -0.00000 0.00000 -0.00006 -0.00006 1.93503 A34 1.98376 0.00000 0.00000 0.00001 0.00001 1.98377 A35 1.78329 0.00000 0.00000 0.00004 0.00004 1.78333 A36 1.61697 0.00000 0.00000 -0.00001 -0.00001 1.61696 A37 1.95650 -0.00000 0.00000 -0.00001 -0.00001 1.95649 A38 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A39 1.86252 0.00000 0.00000 0.00001 0.00001 1.86253 A40 1.89720 0.00000 0.00000 0.00002 0.00002 1.89721 A41 1.90622 -0.00000 0.00000 -0.00001 -0.00001 1.90622 A42 1.88118 -0.00000 0.00000 -0.00001 -0.00001 1.88117 A43 1.29342 0.00000 0.00000 0.00005 0.00005 1.29347 A44 1.88392 -0.00000 0.00000 -0.00008 -0.00008 1.88384 A45 3.07725 -0.00000 0.00000 0.00001 0.00001 3.07726 A46 1.80116 0.00000 0.00000 -0.00002 -0.00002 1.80114 A47 1.98784 0.00000 0.00000 0.00001 0.00001 1.98785 A48 2.00190 -0.00000 0.00000 0.00000 0.00000 2.00190 A49 1.98380 -0.00000 0.00000 -0.00003 -0.00003 1.98378 A50 1.82919 -0.00000 0.00000 0.00000 0.00000 1.82919 A51 1.81942 -0.00000 0.00000 -0.00001 -0.00001 1.81941 A52 1.82221 0.00000 0.00000 0.00002 0.00002 1.82223 A53 1.51843 0.00000 0.00000 -0.00002 -0.00002 1.51841 A54 0.75850 0.00000 0.00000 -0.00001 -0.00001 0.75849 D1 3.12453 -0.00000 0.00000 -0.00015 -0.00015 3.12438 D2 -1.02509 -0.00000 0.00000 -0.00015 -0.00015 -1.02524 D3 0.99176 -0.00000 0.00000 -0.00015 -0.00015 0.99161 D4 -1.02875 -0.00000 0.00000 -0.00013 -0.00013 -1.02889 D5 1.10481 0.00000 0.00000 -0.00013 -0.00013 1.10468 D6 3.12166 -0.00000 0.00000 -0.00013 -0.00013 3.12153 D7 0.99418 -0.00000 0.00000 -0.00014 -0.00014 0.99404 D8 3.12775 0.00000 0.00000 -0.00014 -0.00014 3.12761 D9 -1.13859 -0.00000 0.00000 -0.00014 -0.00014 -1.13873 D10 -1.02586 0.00000 0.00000 0.00009 0.00009 -1.02577 D11 0.99904 0.00000 0.00000 0.00009 0.00009 0.99913 D12 3.12606 0.00000 0.00000 0.00011 0.00011 3.12618 D13 3.11644 0.00000 0.00000 0.00009 0.00009 3.11654 D14 -1.14184 0.00000 0.00000 0.00009 0.00009 -1.14175 D15 0.98518 0.00000 0.00000 0.00011 0.00011 0.98529 D16 1.10324 0.00000 0.00000 0.00009 0.00009 1.10332 D17 3.12814 -0.00000 0.00000 0.00008 0.00008 3.12822 D18 -1.02802 0.00000 0.00000 0.00010 0.00010 -1.02792 D19 3.13963 0.00000 0.00000 -0.00008 -0.00008 3.13955 D20 -1.04631 -0.00000 0.00000 -0.00008 -0.00008 -1.04638 D21 1.04161 0.00000 0.00000 -0.00007 -0.00007 1.04153 D22 1.00759 -0.00000 0.00000 -0.00008 -0.00008 1.00751 D23 3.10484 -0.00000 0.00000 -0.00008 -0.00008 3.10476 D24 -1.09043 -0.00000 0.00000 -0.00008 -0.00008 -1.09051 D25 -1.01253 -0.00000 0.00000 -0.00008 -0.00008 -1.01261 D26 1.08472 -0.00000 0.00000 -0.00008 -0.00008 1.08464 D27 -3.11054 -0.00000 0.00000 -0.00008 -0.00008 -3.11062 D28 -3.12282 0.00000 0.00000 0.00002 0.00002 -3.12280 D29 0.87665 0.00000 0.00000 0.00006 0.00006 0.87671 D30 -1.13727 -0.00000 0.00000 0.00002 0.00002 -1.13726 D31 1.02476 0.00000 0.00000 0.00004 0.00004 1.02480 D32 -1.25895 0.00000 0.00000 0.00008 0.00008 -1.25888 D33 3.01031 -0.00000 0.00000 0.00003 0.00003 3.01034 D34 -1.00815 0.00000 0.00000 0.00005 0.00005 -1.00811 D35 2.99131 0.00000 0.00000 0.00009 0.00009 2.99140 D36 0.97739 -0.00000 0.00000 0.00004 0.00004 0.97743 D37 0.94340 -0.00000 0.00000 0.00002 0.00002 0.94342 D38 -2.91510 0.00000 0.00000 0.00006 0.00006 -2.91504 D39 -1.11556 0.00000 0.00000 0.00001 0.00001 -1.11555 D40 -3.06009 -0.00000 0.00000 -0.00002 -0.00002 -3.06011 D41 -0.63540 -0.00000 0.00000 0.00002 0.00002 -0.63539 D42 1.16413 0.00000 0.00000 -0.00003 -0.00003 1.16411 D43 -1.06205 -0.00000 0.00000 -0.00001 -0.00001 -1.06207 D44 1.36263 -0.00000 0.00000 0.00002 0.00002 1.36266 D45 -3.12101 -0.00000 0.00000 -0.00002 -0.00002 -3.12103 D46 -0.35683 0.00000 0.00000 -0.00305 -0.00305 -0.35988 D47 1.81619 -0.00000 0.00000 -0.00306 -0.00306 1.81313 D48 -2.41564 -0.00000 0.00000 -0.00307 -0.00307 -2.41872 D49 3.09428 0.00000 0.00000 -0.00005 -0.00005 3.09423 D50 -1.04845 0.00000 0.00000 -0.00004 -0.00004 -1.04849 D51 1.00809 0.00000 0.00000 -0.00004 -0.00004 1.00805 D52 0.66499 -0.00000 0.00000 -0.00009 -0.00009 0.66490 D53 2.80544 -0.00000 0.00000 -0.00008 -0.00008 2.80536 D54 -1.42120 -0.00000 0.00000 -0.00008 -0.00008 -1.42128 D55 -1.05243 -0.00000 0.00000 -0.00010 -0.00010 -1.05253 D56 1.08803 -0.00000 0.00000 -0.00009 -0.00009 1.08794 D57 -3.13861 -0.00000 0.00000 -0.00009 -0.00009 -3.13871 D58 1.80416 -0.00000 0.00000 0.00002 0.00002 1.80418 D59 -0.42576 0.00000 0.00000 0.00002 0.00002 -0.42574 D60 -2.43106 -0.00000 0.00000 0.00001 0.00001 -2.43106 D61 -0.73271 0.00000 0.00000 0.00006 0.00006 -0.73265 D62 1.44096 0.00000 0.00000 0.00005 0.00005 1.44101 D63 -2.77813 0.00000 0.00000 0.00005 0.00005 -2.77808 D64 0.33426 -0.00000 0.00000 0.00013 0.00013 0.33439 D65 -1.78418 -0.00000 0.00000 0.00014 0.00014 -1.78404 D66 2.44072 -0.00000 0.00000 0.00013 0.00013 2.44085 D67 0.61767 -0.00000 0.00000 -0.00005 -0.00005 0.61762 D68 -2.61099 -0.00000 0.00000 -0.00018 -0.00018 -2.61118 D69 -2.91418 0.00000 0.00000 0.00310 0.00310 -2.91108 D70 2.28023 0.00000 0.00000 0.00010 0.00010 2.28033 D71 -1.89535 0.00000 0.00000 0.00011 0.00011 -1.89524 D72 0.19965 0.00000 0.00000 0.00012 0.00012 0.19977 D73 0.74211 0.00000 0.00000 0.00002 0.00002 0.74213 D74 -1.43219 0.00000 0.00000 0.00003 0.00003 -1.43216 D75 2.93605 0.00000 0.00000 0.00002 0.00002 2.93608 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000740 0.000060 NO RMS Displacement 0.000194 0.000040 NO Predicted change in Energy=-3.483727D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038626 0.129474 0.136238 2 6 0 0.070652 -0.294254 1.605866 3 6 0 1.504487 -0.246940 2.144632 4 1 0 1.549663 -0.552842 3.196548 5 1 0 2.162972 -0.914607 1.574752 6 1 0 1.920303 0.765959 2.073353 7 1 0 -0.571772 0.354210 2.218999 8 1 0 -0.328937 -1.312484 1.719746 9 6 0 -1.466720 0.062821 -0.420293 10 1 0 -1.856544 -0.963548 -0.331772 11 1 0 -2.117261 0.695190 0.200554 12 6 0 -1.540707 0.512744 -1.881053 13 6 0 -2.831297 0.526134 -2.536337 14 6 0 -3.966753 1.285999 -1.897672 15 1 0 -4.872535 1.261180 -2.507964 16 1 0 -4.205991 0.909173 -0.899820 17 1 0 -3.630097 2.327777 -1.791560 18 1 0 -2.784243 0.638468 -3.616733 19 1 0 -0.787265 -0.003663 -2.489093 20 1 0 0.339387 1.154315 0.014565 21 1 0 0.616851 -0.512632 -0.472359 22 1 0 -1.234239 1.711570 -1.858862 23 8 0 -0.896164 3.122281 -1.741857 24 6 0 -0.790633 3.528202 -3.047220 25 1 0 -1.362566 4.459520 -3.279210 26 1 0 0.254561 3.741949 -3.387774 27 1 0 -1.176434 2.776198 -3.785271 28 35 0 -3.712057 -1.641573 -2.691178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187376 1.096424 0.000000 5 H 2.829569 2.182569 1.097335 1.771227 0.000000 6 H 2.827531 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505760 3.082819 8 H 2.161253 1.099742 2.162720 2.507417 2.527635 9 C 1.534152 2.568333 3.937367 4.749647 4.255612 10 H 2.172224 2.813624 4.235874 4.921379 4.449015 11 H 2.155202 2.782241 4.217121 4.896928 4.774962 12 C 2.544132 3.925089 5.104553 6.038865 5.262808 13 C 3.885744 5.123688 6.427140 7.295407 6.627179 14 C 4.572146 5.574281 6.973133 7.730670 7.380645 15 H 5.624877 6.616499 8.036634 8.779337 8.420272 16 H 4.364433 5.100624 6.573799 7.214241 7.072013 17 H 4.631157 5.666842 6.963241 7.746555 7.443438 18 H 4.677850 6.024611 7.236745 8.162277 7.337472 19 H 2.733230 4.193942 5.175201 6.171656 5.103778 20 H 1.099090 2.168596 2.803240 3.808434 3.168609 21 H 1.101063 2.159870 2.776172 3.785847 2.596678 22 H 2.812995 4.210749 5.231093 6.199584 5.497958 23 O 3.635864 4.880029 5.676228 6.623930 6.054310 24 C 4.717127 6.083107 6.817228 7.817708 7.058680 25 H 5.671632 6.965375 7.732323 8.691392 8.054291 26 H 5.055156 6.423488 6.934051 7.967172 7.067688 27 H 4.866004 6.328290 7.175684 8.201214 7.314610 28 Br 4.962357 5.881219 7.248613 7.970969 7.296753 6 7 8 9 10 6 H 0.000000 7 H 2.530058 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264341 2.802088 2.786715 0.000000 10 H 4.800042 3.145402 2.581485 1.101468 0.000000 11 H 4.451327 2.564941 3.088171 1.099339 1.761464 12 C 5.261182 4.215968 4.214925 1.530269 2.163207 13 C 6.624535 5.267658 5.268449 2.560150 2.833620 14 C 7.120176 5.416742 5.750785 3.151028 3.459116 15 H 8.208311 6.454714 6.718747 4.170613 4.333754 16 H 6.811149 4.821053 5.179713 2.906865 3.057722 17 H 6.941454 5.415986 6.039737 3.419152 4.013638 18 H 7.384179 6.247527 6.189729 3.504920 3.770684 19 H 5.360891 4.726588 4.431410 2.178534 2.592059 20 H 2.624638 2.515930 3.072360 2.154642 3.070408 21 H 3.132800 3.067188 2.517856 2.162203 2.518089 22 H 5.129096 4.348590 4.771887 2.200432 3.142535 23 O 5.295334 4.843121 5.654341 3.381177 4.427716 24 C 6.418679 6.152657 6.809506 4.400762 5.355899 25 H 7.284885 6.907187 7.705451 5.245495 6.192017 26 H 6.438565 6.602689 7.209336 5.030381 5.994800 27 H 6.924906 6.502530 6.909470 4.332408 5.135651 28 Br 7.760184 6.160712 5.568666 3.619864 3.077246 11 12 13 14 15 11 H 0.000000 12 C 2.167669 0.000000 13 C 2.833548 1.447480 0.000000 14 C 2.858710 2.546350 1.508161 0.000000 15 H 3.904862 3.471924 2.169736 1.092481 0.000000 16 H 2.370528 2.867702 2.171333 1.093133 1.776040 17 H 2.987061 2.769099 2.106820 1.099953 1.787321 18 H 3.875534 2.138872 1.087240 2.184674 2.445017 19 H 3.080825 1.097298 2.112104 3.481688 4.276636 20 H 2.506094 2.745858 4.117639 4.713473 5.791261 21 H 3.063823 2.773241 4.150754 5.126013 6.117471 22 H 2.460478 1.237578 2.101148 2.765728 3.723088 23 O 3.339881 2.691560 3.334054 3.581162 4.456696 24 C 4.509317 3.318968 3.665751 4.054217 4.700225 25 H 5.181554 4.190898 4.263867 4.331475 4.810830 26 H 5.271089 3.990108 4.537503 5.106034 5.763280 27 H 4.593751 2.980263 3.059607 3.683695 4.193800 28 Br 4.045485 3.164197 2.344924 3.043879 3.131493 16 17 18 19 20 16 H 0.000000 17 H 1.771804 0.000000 18 H 3.078354 2.626878 0.000000 19 H 3.879013 3.742173 2.381560 0.000000 20 H 4.642914 4.516183 4.817623 2.979692 0.000000 21 H 5.046192 5.276815 4.772794 2.509543 1.758635 22 H 3.224114 2.474749 2.577629 1.881223 2.509294 23 O 4.069621 2.847472 3.639963 3.215858 2.912815 24 C 4.809918 3.328703 3.556598 3.575695 4.035693 25 H 5.133374 3.449512 4.090908 4.568946 4.966888 26 H 5.840467 4.431518 4.349523 3.990319 4.275390 27 H 4.581465 3.193185 2.680176 3.091789 4.400792 28 Br 3.155826 4.070843 2.629844 3.358273 5.617138 21 22 23 24 25 21 H 0.000000 22 H 3.208737 0.000000 23 O 4.136838 1.455366 0.000000 24 C 4.993923 2.215657 1.371089 0.000000 25 H 6.043079 3.095980 2.090262 1.117264 0.000000 26 H 5.170335 2.945596 2.101714 1.119864 1.772510 27 H 5.000766 2.201778 2.091379 1.122084 1.767574 28 Br 4.993707 4.251576 5.614692 5.948787 6.564239 26 27 28 26 H 0.000000 27 H 1.771561 0.000000 28 Br 6.723215 5.209906 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 -2.357111 -0.635079 0.270580 2 6 0 -3.237000 -1.664742 -0.448363 3 6 0 -4.638573 -1.792143 0.158062 4 1 0 -5.243385 -2.533115 -0.377950 5 1 0 -4.587493 -2.101337 1.209696 6 1 0 -5.173625 -0.834895 0.121410 7 1 0 -3.321595 -1.391230 -1.510051 8 1 0 -2.738930 -2.644981 -0.426215 9 6 0 -0.943478 -0.516731 -0.313593 10 1 0 -0.434610 -1.492428 -0.265611 11 1 0 -1.022555 -0.261445 -1.379952 12 6 0 -0.102120 0.534118 0.414113 13 6 0 1.250255 0.774897 -0.042295 14 6 0 1.481969 1.112090 -1.493900 15 1 0 2.533910 1.317700 -1.705228 16 1 0 1.138962 0.317828 -2.162056 17 1 0 0.886942 2.011963 -1.708536 18 1 0 1.857335 1.360251 0.643930 19 1 0 -0.137975 0.381794 1.500195 20 1 0 -2.836265 0.353479 0.236474 21 1 0 -2.286647 -0.904291 1.335897 22 1 0 -0.665220 1.610276 0.176622 23 8 0 -1.367802 2.834914 -0.176551 24 6 0 -0.743128 3.785927 0.588459 25 1 0 -0.430308 4.693166 0.016321 26 1 0 -1.357147 4.180788 1.437670 27 1 0 0.202756 3.424793 1.072152 28 35 0 2.579811 -1.135933 0.239979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742625 0.4025050 0.2848238 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 784.4765143154 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000003 0.000059 Ang= -0.01 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 810 182. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1113 256. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826850 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000199 0.000005082 0.000003682 2 6 -0.000001022 0.000010655 0.000005553 3 6 -0.000001827 0.000015076 0.000007099 4 1 -0.000002615 0.000018634 0.000008161 5 1 0.000000013 0.000014211 0.000010148 6 1 -0.000003536 0.000015475 0.000004166 7 1 -0.000003025 0.000011742 0.000002285 8 1 0.000000549 0.000010411 0.000008591 9 6 0.000000547 0.000001144 0.000001713 10 1 0.000002149 0.000000736 0.000005602 11 1 -0.000001434 0.000002665 -0.000000904 12 6 -0.000001134 -0.000004643 0.000000257 13 6 0.000003406 -0.000008027 -0.000000839 14 6 0.000000854 -0.000011665 -0.000005590 15 1 0.000001241 -0.000011876 -0.000005870 16 1 0.000000415 -0.000005857 -0.000003698 17 1 -0.000001367 -0.000005860 -0.000008038 18 1 0.000003517 -0.000012237 -0.000001272 19 1 0.000003486 -0.000005285 0.000003167 20 1 -0.000001502 0.000005579 0.000000671 21 1 0.000001733 0.000004449 0.000006774 22 1 0.000004568 -0.000004508 -0.000002399 23 8 -0.000005269 -0.000002174 -0.000007747 24 6 -0.000001016 -0.000007233 -0.000007941 25 1 -0.000003035 -0.000008513 -0.000012854 26 1 -0.000002039 -0.000006479 -0.000008963 27 1 -0.000000164 -0.000011441 -0.000007659 28 35 0.000006708 -0.000010061 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018634 RMS 0.000006687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001868 RMS 0.000000411 Search for a saddle point. Step number 109 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04459 0.00007 0.00110 0.00147 0.00181 Eigenvalues --- 0.00225 0.00259 0.00279 0.00470 0.00775 Eigenvalues --- 0.01416 0.01501 0.01986 0.02597 0.02777 Eigenvalues --- 0.03207 0.03540 0.03636 0.03962 0.03976 Eigenvalues --- 0.03994 0.04047 0.04148 0.04456 0.04712 Eigenvalues --- 0.04720 0.04835 0.05789 0.06106 0.06509 Eigenvalues --- 0.06852 0.07043 0.07216 0.07307 0.07479 Eigenvalues --- 0.07575 0.08204 0.08659 0.09916 0.10753 Eigenvalues --- 0.11365 0.11811 0.12424 0.12487 0.13435 Eigenvalues --- 0.13515 0.13680 0.14403 0.15311 0.16119 Eigenvalues --- 0.16506 0.17794 0.19780 0.22475 0.22830 Eigenvalues --- 0.26783 0.27334 0.27486 0.27774 0.28397 Eigenvalues --- 0.29364 0.30906 0.31200 0.32100 0.32232 Eigenvalues --- 0.32406 0.32851 0.33223 0.33294 0.33326 Eigenvalues --- 0.33463 0.33512 0.33626 0.33697 0.34475 Eigenvalues --- 0.35175 0.37886 0.40618 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69697 0.45551 0.41805 -0.11972 -0.11562 R23 A35 D61 D52 D63 1 0.08737 -0.08377 -0.07798 -0.07536 -0.07467 RFO step: Lambda0=3.960189815D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000004 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 2.89769 0.00000 0.00000 0.00000 0.00000 2.89769 R2 2.89913 -0.00000 0.00000 -0.00000 -0.00000 2.89913 R3 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 -0.00000 0.00000 -0.00000 -0.00000 2.89590 R6 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 R7 2.07821 -0.00000 0.00000 -0.00000 -0.00000 2.07821 R8 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07349 -0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 R12 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R13 2.89179 -0.00000 0.00000 -0.00000 -0.00000 2.89179 R14 2.73534 -0.00000 0.00000 0.00000 0.00000 2.73534 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R16 2.33868 -0.00000 0.00000 -0.00001 -0.00001 2.33868 R17 2.85001 -0.00000 0.00000 -0.00000 -0.00000 2.85001 R18 2.05459 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R19 4.43126 -0.00000 0.00000 0.00000 0.00000 4.43127 R20 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R21 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R22 2.07861 0.00000 0.00000 0.00000 0.00000 2.07861 R23 5.96365 -0.00000 0.00000 -0.00001 -0.00001 5.96364 R24 6.03425 -0.00000 0.00000 -0.00016 -0.00016 6.03408 R25 2.75024 -0.00000 0.00000 0.00003 0.00003 2.75027 R26 2.59098 0.00000 0.00000 -0.00000 -0.00000 2.59098 R27 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 R28 2.11624 -0.00000 0.00000 0.00000 0.00000 2.11624 R29 2.12043 0.00000 0.00000 0.00000 0.00000 2.12044 A1 1.98451 -0.00000 0.00000 -0.00000 -0.00000 1.98451 A2 1.91692 0.00000 0.00000 -0.00000 -0.00000 1.91692 A3 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A4 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A5 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A6 1.85234 -0.00000 0.00000 -0.00000 -0.00000 1.85234 A7 1.97697 0.00000 0.00000 0.00000 0.00000 1.97697 A8 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A10 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A11 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A12 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85042 A13 1.94683 -0.00000 0.00000 -0.00000 -0.00000 1.94683 A14 1.93917 0.00000 0.00000 0.00000 0.00000 1.93917 A15 1.93932 0.00000 0.00000 0.00000 0.00000 1.93932 A16 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87996 0.00000 0.00000 0.00000 0.00000 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A20 1.89757 0.00000 0.00000 -0.00000 -0.00000 1.89757 A21 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A22 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A23 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A24 1.91916 -0.00000 0.00000 -0.00001 -0.00001 1.91915 A25 2.06914 -0.00000 0.00000 -0.00001 -0.00001 2.06913 A26 1.93627 0.00000 0.00000 0.00001 0.00001 1.93627 A27 1.82939 -0.00000 0.00000 -0.00001 -0.00001 1.82938 A28 1.94519 0.00000 0.00000 -0.00000 -0.00000 1.94519 A29 1.79256 0.00000 0.00000 0.00001 0.00001 1.79257 A30 1.87107 -0.00000 0.00000 0.00000 0.00000 1.87107 A31 2.07627 -0.00000 0.00000 -0.00001 -0.00001 2.07627 A32 1.99569 0.00000 0.00000 0.00001 0.00001 1.99570 A33 1.93503 -0.00000 0.00000 -0.00002 -0.00002 1.93501 A34 1.98377 0.00000 0.00000 0.00001 0.00001 1.98378 A35 1.78333 0.00000 0.00000 0.00001 0.00001 1.78334 A36 1.61696 -0.00000 0.00000 0.00000 0.00000 1.61696 A37 1.95649 0.00000 0.00000 0.00001 0.00001 1.95650 A38 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A39 1.86253 0.00000 0.00000 0.00000 0.00000 1.86253 A40 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A41 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90621 A42 1.88117 -0.00000 0.00000 0.00000 0.00000 1.88117 A43 1.29347 -0.00000 0.00000 0.00001 0.00001 1.29348 A44 1.88384 -0.00000 0.00000 -0.00002 -0.00002 1.88382 A45 3.07726 0.00000 0.00000 -0.00001 -0.00001 3.07725 A46 1.80114 -0.00000 0.00000 -0.00001 -0.00001 1.80113 A47 1.98785 -0.00000 0.00000 -0.00000 -0.00000 1.98785 A48 2.00190 0.00000 0.00000 0.00001 0.00001 2.00190 A49 1.98378 0.00000 0.00000 0.00000 0.00000 1.98378 A50 1.82919 -0.00000 0.00000 -0.00000 -0.00000 1.82919 A51 1.81941 0.00000 0.00000 -0.00000 -0.00000 1.81941 A52 1.82223 -0.00000 0.00000 -0.00000 -0.00000 1.82223 A53 1.51841 -0.00000 0.00000 0.00002 0.00002 1.51843 A54 0.75849 0.00000 0.00000 -0.00000 -0.00000 0.75849 D1 3.12438 0.00000 0.00000 0.00003 0.00003 3.12441 D2 -1.02524 0.00000 0.00000 0.00003 0.00003 -1.02521 D3 0.99161 0.00000 0.00000 0.00003 0.00003 0.99164 D4 -1.02889 0.00000 0.00000 0.00003 0.00003 -1.02885 D5 1.10468 0.00000 0.00000 0.00003 0.00003 1.10472 D6 3.12153 0.00000 0.00000 0.00003 0.00003 3.12157 D7 0.99404 0.00000 0.00000 0.00003 0.00003 0.99407 D8 3.12761 0.00000 0.00000 0.00003 0.00003 3.12764 D9 -1.13873 0.00000 0.00000 0.00003 0.00003 -1.13870 D10 -1.02577 0.00000 0.00000 0.00005 0.00005 -1.02572 D11 0.99913 0.00000 0.00000 0.00005 0.00005 0.99918 D12 3.12618 -0.00000 0.00000 0.00004 0.00004 3.12622 D13 3.11654 0.00000 0.00000 0.00005 0.00005 3.11659 D14 -1.14175 0.00000 0.00000 0.00005 0.00005 -1.14170 D15 0.98529 -0.00000 0.00000 0.00004 0.00004 0.98534 D16 1.10332 0.00000 0.00000 0.00005 0.00005 1.10337 D17 3.12822 0.00000 0.00000 0.00005 0.00005 3.12827 D18 -1.02792 -0.00000 0.00000 0.00005 0.00005 -1.02788 D19 3.13955 0.00000 0.00000 0.00002 0.00002 3.13957 D20 -1.04638 0.00000 0.00000 0.00002 0.00002 -1.04636 D21 1.04153 0.00000 0.00000 0.00002 0.00002 1.04156 D22 1.00751 0.00000 0.00000 0.00002 0.00002 1.00753 D23 3.10476 0.00000 0.00000 0.00002 0.00002 3.10478 D24 -1.09051 0.00000 0.00000 0.00002 0.00002 -1.09049 D25 -1.01261 0.00000 0.00000 0.00002 0.00002 -1.01258 D26 1.08464 0.00000 0.00000 0.00002 0.00002 1.08467 D27 -3.11062 0.00000 0.00000 0.00002 0.00002 -3.11060 D28 -3.12280 0.00000 0.00000 -0.00001 -0.00001 -3.12280 D29 0.87671 0.00000 0.00000 0.00000 0.00000 0.87671 D30 -1.13726 0.00000 0.00000 -0.00000 -0.00000 -1.13726 D31 1.02480 -0.00000 0.00000 -0.00001 -0.00001 1.02479 D32 -1.25888 -0.00000 0.00000 -0.00000 -0.00000 -1.25888 D33 3.01034 -0.00000 0.00000 -0.00001 -0.00001 3.01033 D34 -1.00811 0.00000 0.00000 -0.00001 -0.00001 -1.00812 D35 2.99140 0.00000 0.00000 -0.00000 -0.00000 2.99140 D36 0.97743 0.00000 0.00000 -0.00001 -0.00001 0.97743 D37 0.94342 -0.00000 0.00000 -0.00004 -0.00004 0.94338 D38 -2.91504 -0.00000 0.00000 -0.00002 -0.00002 -2.91507 D39 -1.11555 -0.00000 0.00000 -0.00003 -0.00003 -1.11558 D40 -3.06011 -0.00000 0.00000 -0.00004 -0.00004 -3.06016 D41 -0.63539 -0.00000 0.00000 -0.00003 -0.00003 -0.63541 D42 1.16411 -0.00000 0.00000 -0.00003 -0.00003 1.16407 D43 -1.06207 -0.00000 0.00000 -0.00004 -0.00004 -1.06210 D44 1.36266 -0.00000 0.00000 -0.00002 -0.00002 1.36264 D45 -3.12103 -0.00000 0.00000 -0.00002 -0.00002 -3.12106 D46 -0.35988 0.00000 0.00000 -0.00116 -0.00116 -0.36104 D47 1.81313 -0.00000 0.00000 -0.00117 -0.00117 1.81195 D48 -2.41872 -0.00000 0.00000 -0.00117 -0.00117 -2.41988 D49 3.09423 0.00000 0.00000 0.00001 0.00001 3.09424 D50 -1.04849 0.00000 0.00000 0.00000 0.00000 -1.04849 D51 1.00805 0.00000 0.00000 0.00001 0.00001 1.00806 D52 0.66490 -0.00000 0.00000 -0.00001 -0.00001 0.66489 D53 2.80536 -0.00000 0.00000 -0.00001 -0.00001 2.80535 D54 -1.42128 -0.00000 0.00000 -0.00001 -0.00001 -1.42129 D55 -1.05253 -0.00000 0.00000 -0.00002 -0.00002 -1.05254 D56 1.08794 -0.00000 0.00000 -0.00002 -0.00002 1.08792 D57 -3.13871 -0.00000 0.00000 -0.00002 -0.00002 -3.13872 D58 1.80418 -0.00000 0.00000 -0.00001 -0.00001 1.80417 D59 -0.42574 -0.00000 0.00000 0.00000 0.00000 -0.42573 D60 -2.43106 -0.00000 0.00000 -0.00001 -0.00001 -2.43106 D61 -0.73265 0.00000 0.00000 0.00001 0.00001 -0.73264 D62 1.44101 0.00000 0.00000 0.00001 0.00001 1.44103 D63 -2.77808 0.00000 0.00000 0.00001 0.00001 -2.77807 D64 0.33439 -0.00000 0.00000 0.00003 0.00003 0.33442 D65 -1.78404 -0.00000 0.00000 0.00003 0.00003 -1.78401 D66 2.44085 -0.00000 0.00000 0.00003 0.00003 2.44088 D67 0.61762 -0.00000 0.00000 -0.00001 -0.00001 0.61761 D68 -2.61118 -0.00000 0.00000 -0.00001 -0.00001 -2.61119 D69 -2.91108 0.00000 0.00000 0.00120 0.00120 -2.90989 D70 2.28033 0.00000 0.00000 0.00008 0.00008 2.28040 D71 -1.89524 0.00000 0.00000 0.00008 0.00008 -1.89516 D72 0.19977 0.00000 0.00000 0.00008 0.00008 0.19984 D73 0.74213 -0.00000 0.00000 -0.00002 -0.00002 0.74212 D74 -1.43216 -0.00000 0.00000 -0.00001 -0.00001 -1.43217 D75 2.93608 0.00000 0.00000 -0.00001 -0.00001 2.93607 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000215 0.000060 NO RMS Displacement 0.000048 0.000040 NO Predicted change in Energy=-4.024898D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038619 0.129472 0.136252 2 6 0 0.070643 -0.294290 1.605870 3 6 0 1.504469 -0.246963 2.144661 4 1 0 1.549635 -0.552913 3.196565 5 1 0 2.162980 -0.914587 1.574762 6 1 0 1.920260 0.765950 2.073436 7 1 0 -0.571803 0.354145 2.219009 8 1 0 -0.328929 -1.312531 1.719717 9 6 0 -1.466710 0.062852 -0.420290 10 1 0 -1.856569 -0.963503 -0.331749 11 1 0 -2.117236 0.695256 0.200538 12 6 0 -1.540676 0.512750 -1.881058 13 6 0 -2.831268 0.526153 -2.536338 14 6 0 -3.966715 1.286011 -1.897653 15 1 0 -4.872506 1.261205 -2.507933 16 1 0 -4.205941 0.909168 -0.899804 17 1 0 -3.630058 2.327788 -1.791531 18 1 0 -2.784225 0.638489 -3.616735 19 1 0 -0.787248 -0.003687 -2.489089 20 1 0 0.339409 1.154312 0.014606 21 1 0 0.616854 -0.512627 -0.472357 22 1 0 -1.234176 1.711565 -1.858880 23 8 0 -0.896168 3.122310 -1.741898 24 6 0 -0.790691 3.528206 -3.047273 25 1 0 -1.362616 4.459532 -3.279248 26 1 0 0.254489 3.741927 -3.387888 27 1 0 -1.176546 2.776197 -3.785294 28 35 0 -3.712008 -1.641565 -2.691172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187375 1.096424 0.000000 5 H 2.829560 2.182569 1.097335 1.771227 0.000000 6 H 2.827541 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505767 3.082819 8 H 2.161253 1.099742 2.162720 2.507409 2.527643 9 C 1.534151 2.568332 3.937367 4.749647 4.255616 10 H 2.172225 2.813603 4.235872 4.921363 4.449040 11 H 2.155202 2.782261 4.217125 4.896943 4.774970 12 C 2.544133 3.925090 5.104555 6.038867 5.262799 13 C 3.885741 5.123681 6.427136 7.295401 6.627171 14 C 4.572120 5.574252 6.973103 7.730641 7.380614 15 H 5.624855 6.616469 8.036604 8.779306 8.420245 16 H 4.364391 5.100577 6.573750 7.214192 7.071967 17 H 4.631131 5.666817 6.963211 7.746532 7.443401 18 H 4.677858 6.024612 7.236754 8.162281 7.337474 19 H 2.733238 4.193938 5.175209 6.171655 5.103770 20 H 1.099090 2.168595 2.803225 3.808428 3.168571 21 H 1.101063 2.159871 2.776188 3.785854 2.596685 22 H 2.812992 4.210760 5.231094 6.199596 5.497931 23 O 3.635920 4.880106 5.676301 6.624019 6.054350 24 C 4.717184 6.083183 6.817319 7.817810 7.058738 25 H 5.671686 6.965446 7.732403 8.691488 8.054341 26 H 5.055225 6.423587 6.934175 7.967312 7.067769 27 H 4.866061 6.328351 7.175772 8.201304 7.314679 28 Br 4.962326 5.881171 7.248574 7.970915 7.296724 6 7 8 9 10 6 H 0.000000 7 H 2.530050 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264338 2.802073 2.786728 0.000000 10 H 4.800037 3.145344 2.581476 1.101469 0.000000 11 H 4.451305 2.564946 3.088229 1.099339 1.761464 12 C 5.261198 4.215972 4.214921 1.530268 2.163208 13 C 6.624540 5.267646 5.268441 2.560142 2.833606 14 C 7.120146 5.416706 5.750762 3.150991 3.459058 15 H 8.208281 6.454671 6.718722 4.170581 4.333702 16 H 6.811094 4.820996 5.179677 2.906814 3.057635 17 H 6.941421 5.415960 6.039721 3.419110 4.013579 18 H 7.384203 6.247525 6.189723 3.504920 3.770683 19 H 5.360930 4.726589 4.431385 2.178537 2.592066 20 H 2.624631 2.515943 3.072359 2.154643 3.070411 21 H 3.132839 3.067189 2.517844 2.162203 2.518110 22 H 5.129109 4.348621 4.771895 2.200425 3.142529 23 O 5.295419 4.843215 5.654410 3.381191 4.427726 24 C 6.418798 6.152747 6.809563 4.400763 5.355895 25 H 7.284988 6.907273 7.705509 5.245500 6.192014 26 H 6.438733 6.602811 7.209406 5.030383 5.994799 27 H 6.925028 6.502592 6.909508 4.332400 5.135636 28 Br 7.760158 6.160651 5.568611 3.619849 3.077222 11 12 13 14 15 11 H 0.000000 12 C 2.167665 0.000000 13 C 2.833536 1.447481 0.000000 14 C 2.858665 2.546345 1.508159 0.000000 15 H 3.904820 3.471923 2.169737 1.092481 0.000000 16 H 2.370484 2.867690 2.171329 1.093133 1.776039 17 H 2.986993 2.769096 2.106820 1.099955 1.787319 18 H 3.875521 2.138878 1.087239 2.184676 2.445022 19 H 3.080825 1.097298 2.112104 3.481685 4.276639 20 H 2.506075 2.745882 4.117657 4.713469 5.791260 21 H 3.063824 2.773223 4.150738 5.125979 6.117443 22 H 2.460464 1.237575 2.101156 2.765749 3.723109 23 O 3.339859 2.691572 3.334034 3.581133 4.456657 24 C 4.509279 3.318962 3.665697 4.054158 4.700149 25 H 5.181519 4.190910 4.263839 4.331440 4.810775 26 H 5.271061 3.990080 4.537426 5.105966 5.763192 27 H 4.593699 2.980251 3.059525 3.683597 4.193683 28 Br 4.045493 3.164181 2.344926 3.043887 3.131518 16 17 18 19 20 16 H 0.000000 17 H 1.771807 0.000000 18 H 3.078353 2.626886 0.000000 19 H 3.878993 3.742182 2.381574 0.000000 20 H 4.642892 4.516176 4.817656 2.979733 0.000000 21 H 5.046143 5.276782 4.772789 2.509528 1.758634 22 H 3.224136 2.474776 2.577634 1.881223 2.509313 23 O 4.069609 2.847435 3.639937 3.215901 2.912898 24 C 4.809876 3.328647 3.556533 3.575731 4.035790 25 H 5.133354 3.449482 4.090872 4.568996 4.966976 26 H 5.840421 4.431461 4.349423 3.990323 4.275503 27 H 4.581384 3.193099 2.680082 3.091837 4.400895 28 Br 3.155821 4.070851 2.629847 3.358229 5.617130 21 22 23 24 25 21 H 0.000000 22 H 3.208705 0.000000 23 O 4.136875 1.455382 0.000000 24 C 4.993966 2.215658 1.371087 0.000000 25 H 6.043120 3.096008 2.090259 1.117265 0.000000 26 H 5.170382 2.945566 2.101718 1.119864 1.772510 27 H 5.000820 2.201780 2.091381 1.122086 1.767575 28 Br 4.993664 4.251569 5.614676 5.948734 6.564211 26 27 28 26 H 0.000000 27 H 1.771561 0.000000 28 Br 6.723131 5.209826 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 -2.357123 -0.635037 0.270583 2 6 0 -3.237014 -1.664708 -0.448348 3 6 0 -4.638598 -1.792078 0.158060 4 1 0 -5.243403 -2.533072 -0.377929 5 1 0 -4.587537 -2.101226 1.209708 6 1 0 -5.173647 -0.834830 0.121357 7 1 0 -3.321590 -1.391222 -1.510043 8 1 0 -2.738956 -2.644952 -0.426167 9 6 0 -0.943496 -0.516688 -0.313603 10 1 0 -0.434641 -1.492394 -0.265666 11 1 0 -1.022584 -0.261358 -1.379951 12 6 0 -0.102113 0.534124 0.414126 13 6 0 1.250260 0.774882 -0.042298 14 6 0 1.481954 1.112056 -1.493909 15 1 0 2.533894 1.317648 -1.705263 16 1 0 1.138922 0.317789 -2.162048 17 1 0 0.886939 2.011938 -1.708546 18 1 0 1.857366 1.360223 0.643914 19 1 0 -0.137951 0.381768 1.500204 20 1 0 -2.836283 0.353518 0.236475 21 1 0 -2.286650 -0.904242 1.335901 22 1 0 -0.665202 1.610293 0.176674 23 8 0 -1.367705 2.834984 -0.176534 24 6 0 -0.742950 3.785962 0.588451 25 1 0 -0.430130 4.693195 0.016306 26 1 0 -1.356898 4.180839 1.437707 27 1 0 0.202951 3.424786 1.072084 28 35 0 2.579758 -1.135990 0.239977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742484 0.4025123 0.2848256 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 784.4776743600 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000001 0.000012 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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1578 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 810 182. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826852 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000178 0.000005169 0.000003731 2 6 -0.000001047 0.000010763 0.000005499 3 6 -0.000001834 0.000015018 0.000007070 4 1 -0.000002618 0.000018691 0.000008172 5 1 0.000000003 0.000014152 0.000010180 6 1 -0.000003499 0.000015460 0.000004096 7 1 -0.000002972 0.000011761 0.000002331 8 1 0.000000494 0.000010398 0.000008573 9 6 0.000000607 0.000000773 0.000002112 10 1 0.000002375 0.000000703 0.000005463 11 1 -0.000001143 0.000002307 -0.000000699 12 6 0.000000966 -0.000002884 0.000000366 13 6 0.000003304 -0.000009152 -0.000000660 14 6 -0.000000047 -0.000010630 -0.000005382 15 1 0.000001231 -0.000012253 -0.000006214 16 1 0.000000316 -0.000005295 -0.000004039 17 1 -0.000001101 -0.000006691 -0.000007906 18 1 0.000003708 -0.000012381 -0.000001310 19 1 0.000003604 -0.000005206 0.000003383 20 1 -0.000001522 0.000005566 0.000000600 21 1 0.000001801 0.000004287 0.000006922 22 1 0.000001321 -0.000005189 -0.000002854 23 8 -0.000003859 -0.000002749 -0.000007954 24 6 -0.000001632 -0.000006845 -0.000008639 25 1 -0.000003068 -0.000008704 -0.000012929 26 1 -0.000001738 -0.000006604 -0.000008535 27 1 0.000000118 -0.000011030 -0.000007131 28 35 0.000006410 -0.000009434 0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018691 RMS 0.000006648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001340 RMS 0.000000224 Search for a saddle point. Step number 110 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 67 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 108 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04447 0.00006 0.00107 0.00143 0.00180 Eigenvalues --- 0.00220 0.00245 0.00279 0.00468 0.00757 Eigenvalues --- 0.01396 0.01495 0.01975 0.02593 0.02777 Eigenvalues --- 0.03207 0.03536 0.03630 0.03961 0.03975 Eigenvalues --- 0.03994 0.04047 0.04147 0.04448 0.04712 Eigenvalues --- 0.04720 0.04827 0.05784 0.06104 0.06500 Eigenvalues --- 0.06851 0.07043 0.07213 0.07307 0.07480 Eigenvalues --- 0.07573 0.08205 0.08661 0.09916 0.10747 Eigenvalues --- 0.11357 0.11810 0.12408 0.12487 0.13434 Eigenvalues --- 0.13513 0.13678 0.14405 0.15311 0.16119 Eigenvalues --- 0.16504 0.17770 0.19774 0.22474 0.22828 Eigenvalues --- 0.26781 0.27333 0.27483 0.27774 0.28396 Eigenvalues --- 0.29362 0.30905 0.31199 0.32099 0.32232 Eigenvalues --- 0.32406 0.32851 0.33222 0.33293 0.33326 Eigenvalues --- 0.33463 0.33512 0.33617 0.33697 0.34475 Eigenvalues --- 0.35174 0.37881 0.40618 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69634 0.45548 0.41882 -0.11952 -0.11528 R23 A35 D61 D52 D63 1 0.08838 -0.08362 -0.07781 -0.07588 -0.07474 RFO step: Lambda0=7.596610840D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003004 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 2.89769 -0.00000 0.00000 -0.00000 -0.00000 2.89769 R2 2.89913 -0.00000 0.00000 -0.00000 -0.00000 2.89913 R3 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 -0.00000 0.00000 -0.00000 -0.00000 2.89590 R6 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 -0.00000 0.00000 -0.00000 -0.00000 2.07821 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07349 -0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R13 2.89179 -0.00000 0.00000 -0.00000 -0.00000 2.89179 R14 2.73534 -0.00000 0.00000 -0.00000 -0.00000 2.73534 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R16 2.33868 -0.00000 0.00000 -0.00000 -0.00000 2.33868 R17 2.85001 -0.00000 0.00000 -0.00000 -0.00000 2.85001 R18 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R19 4.43127 -0.00000 0.00000 -0.00001 -0.00001 4.43126 R20 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R21 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R22 2.07861 0.00000 0.00000 0.00000 0.00000 2.07862 R23 5.96364 -0.00000 0.00000 -0.00001 -0.00001 5.96363 R24 6.03408 -0.00000 0.00000 0.00008 0.00008 6.03416 R25 2.75027 -0.00000 0.00000 -0.00001 -0.00001 2.75026 R26 2.59098 -0.00000 0.00000 -0.00000 -0.00000 2.59098 R27 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 R28 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 R29 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A1 1.98451 0.00000 0.00000 0.00000 0.00000 1.98451 A2 1.91692 -0.00000 0.00000 -0.00000 -0.00000 1.91692 A3 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A4 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A5 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A6 1.85234 -0.00000 0.00000 0.00000 0.00000 1.85234 A7 1.97697 0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A10 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A11 1.90938 0.00000 0.00000 -0.00000 -0.00000 1.90938 A12 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A13 1.94683 -0.00000 0.00000 -0.00000 -0.00000 1.94683 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A15 1.93932 0.00000 0.00000 0.00000 0.00000 1.93932 A16 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87996 0.00000 0.00000 0.00000 0.00000 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A20 1.89757 0.00000 0.00000 -0.00000 -0.00000 1.89757 A21 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A22 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A23 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A24 1.91915 -0.00000 0.00000 -0.00000 -0.00000 1.91915 A25 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 A26 1.93627 0.00000 0.00000 0.00000 0.00000 1.93627 A27 1.82938 -0.00000 0.00000 -0.00000 -0.00000 1.82938 A28 1.94519 0.00000 0.00000 0.00000 0.00000 1.94519 A29 1.79257 0.00000 0.00000 0.00001 0.00001 1.79258 A30 1.87107 -0.00000 0.00000 -0.00000 -0.00000 1.87107 A31 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A32 1.99570 0.00000 0.00000 0.00000 0.00000 1.99570 A33 1.93501 0.00000 0.00000 -0.00000 -0.00000 1.93501 A34 1.98378 0.00000 0.00000 0.00000 0.00000 1.98378 A35 1.78334 -0.00000 0.00000 -0.00000 -0.00000 1.78333 A36 1.61696 -0.00000 0.00000 0.00000 0.00000 1.61697 A37 1.95650 -0.00000 0.00000 0.00000 0.00000 1.95650 A38 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A39 1.86253 -0.00000 0.00000 0.00000 0.00000 1.86253 A40 1.89721 0.00000 0.00000 0.00000 0.00000 1.89722 A41 1.90621 0.00000 0.00000 -0.00000 -0.00000 1.90621 A42 1.88117 -0.00000 0.00000 -0.00000 -0.00000 1.88117 A43 1.29348 -0.00000 0.00000 -0.00001 -0.00001 1.29347 A44 1.88382 -0.00000 0.00000 -0.00002 -0.00002 1.88380 A45 3.07725 -0.00000 0.00000 -0.00000 -0.00000 3.07724 A46 1.80113 -0.00000 0.00000 -0.00000 -0.00000 1.80112 A47 1.98785 -0.00000 0.00000 -0.00000 -0.00000 1.98785 A48 2.00190 0.00000 0.00000 0.00000 0.00000 2.00191 A49 1.98378 -0.00000 0.00000 -0.00000 -0.00000 1.98378 A50 1.82919 -0.00000 0.00000 -0.00000 -0.00000 1.82918 A51 1.81941 0.00000 0.00000 0.00000 0.00000 1.81942 A52 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 A53 1.51843 -0.00000 0.00000 0.00002 0.00002 1.51845 A54 0.75849 0.00000 0.00000 0.00000 0.00000 0.75849 D1 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D2 -1.02521 0.00000 0.00000 -0.00000 -0.00000 -1.02521 D3 0.99164 0.00000 0.00000 -0.00000 -0.00000 0.99164 D4 -1.02885 0.00000 0.00000 -0.00000 -0.00000 -1.02885 D5 1.10472 0.00000 0.00000 -0.00000 -0.00000 1.10472 D6 3.12157 0.00000 0.00000 -0.00000 -0.00000 3.12157 D7 0.99407 0.00000 0.00000 -0.00000 -0.00000 0.99407 D8 3.12764 0.00000 0.00000 -0.00000 -0.00000 3.12764 D9 -1.13870 0.00000 0.00000 -0.00000 -0.00000 -1.13870 D10 -1.02572 -0.00000 0.00000 -0.00001 -0.00001 -1.02572 D11 0.99918 0.00000 0.00000 -0.00000 -0.00000 0.99917 D12 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D13 3.11659 -0.00000 0.00000 -0.00000 -0.00000 3.11658 D14 -1.14170 0.00000 0.00000 -0.00000 -0.00000 -1.14171 D15 0.98534 -0.00000 0.00000 -0.00001 -0.00001 0.98533 D16 1.10337 -0.00000 0.00000 -0.00000 -0.00000 1.10337 D17 3.12827 0.00000 0.00000 -0.00000 -0.00000 3.12827 D18 -1.02788 -0.00000 0.00000 -0.00001 -0.00001 -1.02788 D19 3.13957 0.00000 0.00000 0.00001 0.00001 3.13959 D20 -1.04636 0.00000 0.00000 0.00001 0.00001 -1.04635 D21 1.04156 0.00000 0.00000 0.00001 0.00001 1.04157 D22 1.00753 0.00000 0.00000 0.00001 0.00001 1.00754 D23 3.10478 0.00000 0.00000 0.00001 0.00001 3.10479 D24 -1.09049 0.00000 0.00000 0.00001 0.00001 -1.09048 D25 -1.01258 0.00000 0.00000 0.00001 0.00001 -1.01257 D26 1.08467 0.00000 0.00000 0.00001 0.00001 1.08468 D27 -3.11060 0.00000 0.00000 0.00001 0.00001 -3.11059 D28 -3.12280 0.00000 0.00000 -0.00003 -0.00003 -3.12284 D29 0.87671 -0.00000 0.00000 -0.00003 -0.00003 0.87668 D30 -1.13726 0.00000 0.00000 -0.00003 -0.00003 -1.13729 D31 1.02479 -0.00000 0.00000 -0.00004 -0.00004 1.02475 D32 -1.25888 -0.00000 0.00000 -0.00003 -0.00003 -1.25891 D33 3.01033 0.00000 0.00000 -0.00003 -0.00003 3.01030 D34 -1.00812 -0.00000 0.00000 -0.00004 -0.00004 -1.00815 D35 2.99140 -0.00000 0.00000 -0.00004 -0.00004 2.99136 D36 0.97743 -0.00000 0.00000 -0.00003 -0.00003 0.97739 D37 0.94338 -0.00000 0.00000 -0.00003 -0.00003 0.94334 D38 -2.91507 -0.00000 0.00000 -0.00003 -0.00003 -2.91510 D39 -1.11558 -0.00000 0.00000 -0.00003 -0.00003 -1.11560 D40 -3.06016 -0.00000 0.00000 -0.00003 -0.00003 -3.06019 D41 -0.63541 -0.00000 0.00000 -0.00003 -0.00003 -0.63544 D42 1.16407 -0.00000 0.00000 -0.00003 -0.00003 1.16405 D43 -1.06210 -0.00000 0.00000 -0.00003 -0.00003 -1.06214 D44 1.36264 -0.00000 0.00000 -0.00003 -0.00003 1.36261 D45 -3.12106 0.00000 0.00000 -0.00003 -0.00003 -3.12108 D46 -0.36104 0.00000 0.00000 -0.00027 -0.00027 -0.36131 D47 1.81195 -0.00000 0.00000 -0.00027 -0.00027 1.81168 D48 -2.41988 -0.00000 0.00000 -0.00027 -0.00027 -2.42015 D49 3.09424 -0.00000 0.00000 0.00001 0.00001 3.09425 D50 -1.04849 0.00000 0.00000 0.00002 0.00002 -1.04847 D51 1.00806 -0.00000 0.00000 0.00001 0.00001 1.00807 D52 0.66489 -0.00000 0.00000 0.00001 0.00001 0.66490 D53 2.80535 0.00000 0.00000 0.00001 0.00001 2.80536 D54 -1.42129 -0.00000 0.00000 0.00001 0.00001 -1.42128 D55 -1.05254 0.00000 0.00000 0.00001 0.00001 -1.05253 D56 1.08792 0.00000 0.00000 0.00001 0.00001 1.08793 D57 -3.13872 0.00000 0.00000 0.00001 0.00001 -3.13871 D58 1.80417 -0.00000 0.00000 -0.00001 -0.00001 1.80416 D59 -0.42573 0.00000 0.00000 -0.00000 -0.00000 -0.42574 D60 -2.43106 0.00000 0.00000 -0.00000 -0.00000 -2.43107 D61 -0.73264 -0.00000 0.00000 -0.00001 -0.00001 -0.73265 D62 1.44103 -0.00000 0.00000 -0.00001 -0.00001 1.44102 D63 -2.77807 -0.00000 0.00000 -0.00001 -0.00001 -2.77808 D64 0.33442 -0.00000 0.00000 -0.00001 -0.00001 0.33441 D65 -1.78401 -0.00000 0.00000 -0.00001 -0.00001 -1.78402 D66 2.44088 -0.00000 0.00000 -0.00001 -0.00001 2.44086 D67 0.61761 0.00000 0.00000 0.00001 0.00001 0.61762 D68 -2.61119 -0.00000 0.00000 0.00002 0.00002 -2.61117 D69 -2.90989 -0.00000 0.00000 0.00024 0.00024 -2.90964 D70 2.28040 0.00000 0.00000 0.00005 0.00005 2.28046 D71 -1.89516 0.00000 0.00000 0.00005 0.00005 -1.89511 D72 0.19984 0.00000 0.00000 0.00005 0.00005 0.19990 D73 0.74212 -0.00000 0.00000 -0.00004 -0.00004 0.74208 D74 -1.43217 -0.00000 0.00000 -0.00004 -0.00004 -1.43221 D75 2.93607 -0.00000 0.00000 -0.00004 -0.00004 2.93603 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-9.254165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038620 0.129467 0.136250 2 6 0 0.070639 -0.294276 1.605874 3 6 0 1.504469 -0.246980 2.144656 4 1 0 1.549635 -0.552927 3.196561 5 1 0 2.162961 -0.914623 1.574756 6 1 0 1.920284 0.765922 2.073424 7 1 0 -0.571786 0.354187 2.219007 8 1 0 -0.328960 -1.312503 1.719739 9 6 0 -1.466714 0.062878 -0.420285 10 1 0 -1.856601 -0.963465 -0.331732 11 1 0 -2.117221 0.695307 0.200538 12 6 0 -1.540671 0.512768 -1.881055 13 6 0 -2.831261 0.526157 -2.536341 14 6 0 -3.966726 1.285975 -1.897642 15 1 0 -4.872519 1.261151 -2.507919 16 1 0 -4.205935 0.909115 -0.899796 17 1 0 -3.630100 2.327763 -1.791508 18 1 0 -2.784217 0.638517 -3.616735 19 1 0 -0.787237 -0.003667 -2.489080 20 1 0 0.339436 1.154295 0.014588 21 1 0 0.616833 -0.512659 -0.472352 22 1 0 -1.234175 1.711583 -1.858880 23 8 0 -0.896197 3.122331 -1.741902 24 6 0 -0.790689 3.528212 -3.047279 25 1 0 -1.362580 4.459556 -3.279267 26 1 0 0.254502 3.741896 -3.387883 27 1 0 -1.176561 2.776209 -3.785298 28 35 0 -3.711954 -1.641570 -2.691213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187375 1.096424 0.000000 5 H 2.829554 2.182569 1.097335 1.771227 0.000000 6 H 2.827547 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505772 3.082820 8 H 2.161252 1.099742 2.162720 2.507405 2.527647 9 C 1.534151 2.568333 3.937368 4.749647 4.255612 10 H 2.172225 2.813608 4.235875 4.921365 4.449040 11 H 2.155201 2.782261 4.217125 4.896945 4.774967 12 C 2.544131 3.925089 5.104552 6.038864 5.262790 13 C 3.885736 5.123678 6.427132 7.295397 6.627157 14 C 4.572117 5.574239 6.973099 7.730634 7.380599 15 H 5.624848 6.616454 8.036597 8.779295 8.420226 16 H 4.364374 5.100551 6.573733 7.214173 7.071935 17 H 4.631143 5.666813 6.963224 7.746538 7.443410 18 H 4.677856 6.024612 7.236751 8.162280 7.337465 19 H 2.733224 4.193931 5.175194 6.171642 5.103750 20 H 1.099091 2.168594 2.803224 3.808430 3.168562 21 H 1.101063 2.159871 2.776187 3.785850 2.596678 22 H 2.813003 4.210764 5.231104 6.199604 5.497940 23 O 3.635949 4.880121 5.676336 6.624049 6.054392 24 C 4.717195 6.083184 6.817332 7.817822 7.058755 25 H 5.671710 6.965460 7.732425 8.691509 8.054363 26 H 5.055203 6.423559 6.934158 7.967294 7.067755 27 H 4.866076 6.328359 7.175789 8.201320 7.314699 28 Br 4.962309 5.881172 7.248558 7.970906 7.296682 6 7 8 9 10 6 H 0.000000 7 H 2.530046 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264342 2.802074 2.786729 0.000000 10 H 4.800043 3.145350 2.581481 1.101469 0.000000 11 H 4.451307 2.564946 3.088227 1.099339 1.761465 12 C 5.261198 4.215969 4.214923 1.530268 2.163210 13 C 6.624545 5.267650 5.268433 2.560138 2.833590 14 C 7.120162 5.416701 5.750728 3.150970 3.459001 15 H 8.208296 6.454666 6.718684 4.170561 4.333644 16 H 6.811101 4.820988 5.179622 2.906781 3.057552 17 H 6.941456 5.415950 6.039695 3.419092 4.013530 18 H 7.384204 6.247526 6.189727 3.504920 3.770684 19 H 5.360912 4.726581 4.431391 2.178539 2.592084 20 H 2.624637 2.515941 3.072359 2.154643 3.070411 21 H 3.132847 3.067189 2.517844 2.162203 2.518109 22 H 5.129123 4.348614 4.771899 2.200422 3.142527 23 O 5.295464 4.843208 5.654420 3.381185 4.427717 24 C 6.418817 6.152732 6.809565 4.400755 5.355887 25 H 7.285014 6.907273 7.705523 5.245512 6.192025 26 H 6.438721 6.602768 7.209382 5.030348 5.994767 27 H 6.925051 6.502586 6.909517 4.332397 5.135634 28 Br 7.760148 6.160679 5.568611 3.619857 3.077225 11 12 13 14 15 11 H 0.000000 12 C 2.167663 0.000000 13 C 2.833544 1.447480 0.000000 14 C 2.858657 2.546344 1.508159 0.000000 15 H 3.904816 3.471922 2.169737 1.092481 0.000000 16 H 2.370480 2.867681 2.171328 1.093134 1.776041 17 H 2.986966 2.769104 2.106823 1.099956 1.787319 18 H 3.875524 2.138879 1.087239 2.184676 2.445026 19 H 3.080823 1.097298 2.112103 3.481685 4.276640 20 H 2.506075 2.745874 4.117659 4.713491 5.791281 21 H 3.063823 2.773223 4.150727 5.125968 6.117427 22 H 2.460446 1.237574 2.101159 2.765770 3.723129 23 O 3.339823 2.691567 3.334025 3.581146 4.456670 24 C 4.509252 3.318954 3.665696 4.054196 4.700193 25 H 5.181515 4.190925 4.263870 4.331521 4.810867 26 H 5.271010 3.990044 4.537404 5.105990 5.763226 27 H 4.593679 2.980249 3.059520 3.683621 4.193710 28 Br 4.045540 3.164174 2.344920 3.043877 3.131501 16 17 18 19 20 16 H 0.000000 17 H 1.771807 0.000000 18 H 3.078353 2.626884 0.000000 19 H 3.878981 3.742198 2.381583 0.000000 20 H 4.642910 4.516218 4.817649 2.979702 0.000000 21 H 5.046111 5.276799 4.772786 2.509517 1.758634 22 H 3.224152 2.474808 2.577626 1.881221 2.509323 23 O 4.069624 2.847460 3.639911 3.215900 2.912939 24 C 4.809913 3.328708 3.556511 3.575720 4.035801 25 H 5.133437 3.449581 4.090877 4.569002 4.967000 26 H 5.840439 4.431514 4.349385 3.990278 4.275477 27 H 4.581405 3.193142 2.680056 3.091839 4.400907 28 Br 3.155817 4.070844 2.629845 3.358207 5.617116 21 22 23 24 25 21 H 0.000000 22 H 3.208729 0.000000 23 O 4.136927 1.455377 0.000000 24 C 4.993996 2.215651 1.371087 0.000000 25 H 6.043159 3.096020 2.090257 1.117265 0.000000 26 H 5.170381 2.945536 2.101719 1.119865 1.772509 27 H 5.000852 2.201780 2.091381 1.122087 1.767577 28 Br 4.993614 4.251565 5.614663 5.948716 6.564229 26 27 28 26 H 0.000000 27 H 1.771562 0.000000 28 Br 6.723082 5.209800 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 -2.357119 -0.635036 0.270585 2 6 0 -3.237030 -1.664680 -0.448358 3 6 0 -4.638597 -1.792070 0.158083 4 1 0 -5.243413 -2.533054 -0.377908 5 1 0 -4.587508 -2.101243 1.209722 6 1 0 -5.173651 -0.834824 0.121416 7 1 0 -3.321634 -1.391157 -1.510042 8 1 0 -2.738971 -2.644925 -0.426225 9 6 0 -0.943507 -0.516665 -0.313632 10 1 0 -0.434647 -1.492371 -0.265738 11 1 0 -1.022621 -0.261301 -1.379970 12 6 0 -0.102112 0.534130 0.414108 13 6 0 1.250262 0.774873 -0.042317 14 6 0 1.481961 1.112016 -1.493935 15 1 0 2.533903 1.317585 -1.705294 16 1 0 1.138911 0.317742 -2.162057 17 1 0 0.886961 2.011905 -1.708591 18 1 0 1.857370 1.360225 0.643884 19 1 0 -0.137950 0.381765 1.500185 20 1 0 -2.836280 0.353521 0.236524 21 1 0 -2.286619 -0.904277 1.335892 22 1 0 -0.665193 1.610305 0.176670 23 8 0 -1.367668 2.835007 -0.176541 24 6 0 -0.742917 3.785963 0.588474 25 1 0 -0.430119 4.693223 0.016357 26 1 0 -1.356859 4.180801 1.437753 27 1 0 0.202996 3.424781 1.072080 28 35 0 2.579744 -1.135998 0.239989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742457 0.4025135 0.2848266 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 784.4782282608 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1836 187. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 810 182. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826853 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000018 0.000005291 0.000003846 2 6 -0.000001096 0.000010675 0.000005466 3 6 -0.000001857 0.000015015 0.000007078 4 1 -0.000002620 0.000018739 0.000008195 5 1 -0.000000001 0.000014132 0.000010213 6 1 -0.000003487 0.000015455 0.000004056 7 1 -0.000002976 0.000011734 0.000002382 8 1 0.000000507 0.000010390 0.000008561 9 6 0.000000768 0.000000891 0.000002297 10 1 0.000002417 0.000000596 0.000005467 11 1 -0.000001040 0.000002042 -0.000000708 12 6 0.000001264 -0.000003670 0.000000300 13 6 0.000002777 -0.000008877 -0.000000682 14 6 0.000000429 -0.000009195 -0.000005263 15 1 0.000001222 -0.000012267 -0.000006088 16 1 0.000000044 -0.000005397 -0.000004233 17 1 -0.000001155 -0.000007495 -0.000008192 18 1 0.000003750 -0.000012646 -0.000001337 19 1 0.000003525 -0.000005081 0.000003411 20 1 -0.000001614 0.000005537 0.000000672 21 1 0.000001812 0.000004293 0.000006903 22 1 0.000000423 -0.000004700 -0.000002819 23 8 -0.000002979 -0.000002452 -0.000007775 24 6 -0.000001931 -0.000006956 -0.000008794 25 1 -0.000003120 -0.000008886 -0.000013004 26 1 -0.000001770 -0.000006554 -0.000008549 27 1 0.000000316 -0.000010610 -0.000007059 28 35 0.000006409 -0.000010008 0.000005655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018739 RMS 0.000006634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000101 Search for a saddle point. Step number 111 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 108 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04438 0.00006 0.00109 0.00152 0.00181 Eigenvalues --- 0.00209 0.00239 0.00280 0.00470 0.00739 Eigenvalues --- 0.01379 0.01492 0.01962 0.02588 0.02775 Eigenvalues --- 0.03207 0.03533 0.03623 0.03961 0.03973 Eigenvalues --- 0.03993 0.04047 0.04146 0.04435 0.04712 Eigenvalues --- 0.04720 0.04821 0.05780 0.06104 0.06493 Eigenvalues --- 0.06849 0.07043 0.07212 0.07307 0.07480 Eigenvalues --- 0.07572 0.08205 0.08663 0.09916 0.10739 Eigenvalues --- 0.11349 0.11809 0.12391 0.12487 0.13433 Eigenvalues --- 0.13511 0.13676 0.14402 0.15313 0.16119 Eigenvalues --- 0.16502 0.17758 0.19769 0.22474 0.22827 Eigenvalues --- 0.26777 0.27331 0.27478 0.27774 0.28394 Eigenvalues --- 0.29359 0.30903 0.31198 0.32099 0.32232 Eigenvalues --- 0.32406 0.32850 0.33222 0.33293 0.33326 Eigenvalues --- 0.33463 0.33512 0.33604 0.33697 0.34475 Eigenvalues --- 0.35173 0.37876 0.40618 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69589 0.45544 0.41971 -0.11933 -0.11456 R23 A35 D61 D52 D63 1 0.08910 -0.08354 -0.07759 -0.07672 -0.07473 RFO step: Lambda0=6.911908546D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001745 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 2.89769 -0.00000 0.00000 -0.00000 -0.00000 2.89769 R2 2.89913 -0.00000 0.00000 0.00000 0.00000 2.89913 R3 2.07698 0.00000 0.00000 -0.00000 -0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 0.00000 0.00000 -0.00000 -0.00000 2.89590 R6 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R7 2.07821 -0.00000 0.00000 -0.00000 -0.00000 2.07821 R8 2.07194 -0.00000 0.00000 0.00000 0.00000 2.07194 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07349 0.00000 0.00000 -0.00000 -0.00000 2.07349 R11 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 R12 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 R13 2.89179 -0.00000 0.00000 -0.00000 -0.00000 2.89179 R14 2.73534 -0.00000 0.00000 -0.00000 -0.00000 2.73534 R15 2.07359 -0.00000 0.00000 -0.00000 -0.00000 2.07359 R16 2.33868 -0.00000 0.00000 0.00000 0.00000 2.33868 R17 2.85001 -0.00000 0.00000 -0.00000 -0.00000 2.85000 R18 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R19 4.43126 -0.00000 0.00000 0.00001 0.00001 4.43126 R20 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R21 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R22 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 R23 5.96363 -0.00000 0.00000 -0.00002 -0.00002 5.96361 R24 6.03416 -0.00000 0.00000 -0.00004 -0.00004 6.03413 R25 2.75026 0.00000 0.00000 -0.00001 -0.00001 2.75026 R26 2.59098 0.00000 0.00000 0.00000 0.00000 2.59098 R27 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 R28 2.11624 0.00000 0.00000 -0.00000 -0.00000 2.11624 R29 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A1 1.98451 0.00000 0.00000 0.00000 0.00000 1.98451 A2 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A3 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A4 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A5 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A6 1.85234 0.00000 0.00000 -0.00000 -0.00000 1.85234 A7 1.97697 -0.00000 0.00000 0.00000 0.00000 1.97697 A8 1.90690 0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A10 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A11 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A12 1.85042 0.00000 0.00000 -0.00000 -0.00000 1.85042 A13 1.94683 0.00000 0.00000 0.00000 0.00000 1.94683 A14 1.93917 0.00000 0.00000 0.00000 0.00000 1.93917 A15 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A16 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87996 -0.00000 0.00000 0.00000 0.00000 1.87996 A18 1.87604 -0.00000 0.00000 -0.00000 -0.00000 1.87604 A19 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A20 1.89757 0.00000 0.00000 -0.00000 -0.00000 1.89757 A21 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A22 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A23 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A24 1.91915 0.00000 0.00000 -0.00000 -0.00000 1.91915 A25 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 A26 1.93627 0.00000 0.00000 0.00000 0.00000 1.93628 A27 1.82938 -0.00000 0.00000 -0.00000 -0.00000 1.82938 A28 1.94519 0.00000 0.00000 0.00000 0.00000 1.94519 A29 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A30 1.87107 -0.00000 0.00000 -0.00000 -0.00000 1.87107 A31 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A32 1.99570 -0.00000 0.00000 0.00000 0.00000 1.99570 A33 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A34 1.98378 0.00000 0.00000 0.00000 0.00000 1.98378 A35 1.78333 -0.00000 0.00000 -0.00001 -0.00001 1.78333 A36 1.61697 -0.00000 0.00000 -0.00000 -0.00000 1.61697 A37 1.95650 0.00000 0.00000 0.00000 0.00000 1.95650 A38 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95804 A39 1.86253 -0.00000 0.00000 -0.00000 -0.00000 1.86253 A40 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A41 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A42 1.88117 -0.00000 0.00000 0.00000 0.00000 1.88117 A43 1.29347 -0.00000 0.00000 0.00001 0.00001 1.29348 A44 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A45 3.07724 0.00000 0.00000 0.00000 0.00000 3.07724 A46 1.80112 -0.00000 0.00000 -0.00000 -0.00000 1.80112 A47 1.98785 -0.00000 0.00000 -0.00000 -0.00000 1.98785 A48 2.00191 0.00000 0.00000 -0.00000 -0.00000 2.00191 A49 1.98378 0.00000 0.00000 -0.00000 -0.00000 1.98378 A50 1.82918 -0.00000 0.00000 0.00000 0.00000 1.82919 A51 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A52 1.82223 -0.00000 0.00000 0.00000 0.00000 1.82223 A53 1.51845 -0.00000 0.00000 -0.00000 -0.00000 1.51844 A54 0.75849 0.00000 0.00000 0.00000 0.00000 0.75849 D1 3.12441 0.00000 0.00000 0.00002 0.00002 3.12442 D2 -1.02521 0.00000 0.00000 0.00002 0.00002 -1.02519 D3 0.99164 0.00000 0.00000 0.00002 0.00002 0.99166 D4 -1.02885 0.00000 0.00000 0.00001 0.00001 -1.02884 D5 1.10472 0.00000 0.00000 0.00001 0.00001 1.10473 D6 3.12157 0.00000 0.00000 0.00001 0.00001 3.12158 D7 0.99407 0.00000 0.00000 0.00001 0.00001 0.99408 D8 3.12764 0.00000 0.00000 0.00001 0.00001 3.12765 D9 -1.13870 0.00000 0.00000 0.00001 0.00001 -1.13869 D10 -1.02572 -0.00000 0.00000 0.00001 0.00001 -1.02572 D11 0.99917 0.00000 0.00000 0.00001 0.00001 0.99918 D12 3.12621 -0.00000 0.00000 0.00001 0.00001 3.12622 D13 3.11658 -0.00000 0.00000 0.00001 0.00001 3.11659 D14 -1.14171 0.00000 0.00000 0.00001 0.00001 -1.14170 D15 0.98533 -0.00000 0.00000 0.00001 0.00001 0.98534 D16 1.10337 0.00000 0.00000 0.00001 0.00001 1.10337 D17 3.12827 0.00000 0.00000 0.00001 0.00001 3.12827 D18 -1.02788 -0.00000 0.00000 0.00001 0.00001 -1.02788 D19 3.13959 0.00000 0.00000 0.00001 0.00001 3.13959 D20 -1.04635 0.00000 0.00000 0.00001 0.00001 -1.04634 D21 1.04157 0.00000 0.00000 0.00001 0.00001 1.04158 D22 1.00754 0.00000 0.00000 0.00001 0.00001 1.00755 D23 3.10479 0.00000 0.00000 0.00001 0.00001 3.10480 D24 -1.09048 0.00000 0.00000 0.00001 0.00001 -1.09047 D25 -1.01257 0.00000 0.00000 0.00001 0.00001 -1.01257 D26 1.08468 0.00000 0.00000 0.00001 0.00001 1.08468 D27 -3.11059 0.00000 0.00000 0.00001 0.00001 -3.11058 D28 -3.12284 0.00000 0.00000 0.00002 0.00002 -3.12282 D29 0.87668 0.00000 0.00000 0.00001 0.00001 0.87670 D30 -1.13729 0.00000 0.00000 0.00002 0.00002 -1.13727 D31 1.02475 0.00000 0.00000 0.00002 0.00002 1.02477 D32 -1.25891 -0.00000 0.00000 0.00001 0.00001 -1.25890 D33 3.01030 0.00000 0.00000 0.00002 0.00002 3.01032 D34 -1.00815 -0.00000 0.00000 0.00002 0.00002 -1.00814 D35 2.99136 -0.00000 0.00000 0.00001 0.00001 2.99138 D36 0.97739 0.00000 0.00000 0.00002 0.00002 0.97741 D37 0.94334 -0.00000 0.00000 -0.00000 -0.00000 0.94334 D38 -2.91510 -0.00000 0.00000 0.00000 0.00000 -2.91509 D39 -1.11560 -0.00000 0.00000 0.00000 0.00000 -1.11560 D40 -3.06019 -0.00000 0.00000 0.00000 0.00000 -3.06019 D41 -0.63544 0.00000 0.00000 0.00001 0.00001 -0.63544 D42 1.16405 0.00000 0.00000 0.00001 0.00001 1.16405 D43 -1.06214 -0.00000 0.00000 -0.00000 -0.00000 -1.06214 D44 1.36261 0.00000 0.00000 0.00001 0.00001 1.36262 D45 -3.12108 0.00000 0.00000 0.00001 0.00001 -3.12108 D46 -0.36131 -0.00000 0.00000 -0.00019 -0.00019 -0.36149 D47 1.81168 -0.00000 0.00000 -0.00019 -0.00019 1.81150 D48 -2.42015 0.00000 0.00000 -0.00019 -0.00019 -2.42034 D49 3.09425 -0.00000 0.00000 -0.00000 -0.00000 3.09425 D50 -1.04847 0.00000 0.00000 -0.00000 -0.00000 -1.04847 D51 1.00807 -0.00000 0.00000 -0.00001 -0.00001 1.00807 D52 0.66490 -0.00000 0.00000 -0.00001 -0.00001 0.66489 D53 2.80536 0.00000 0.00000 -0.00001 -0.00001 2.80535 D54 -1.42128 -0.00000 0.00000 -0.00001 -0.00001 -1.42129 D55 -1.05253 0.00000 0.00000 -0.00001 -0.00001 -1.05254 D56 1.08793 0.00000 0.00000 -0.00001 -0.00001 1.08793 D57 -3.13871 0.00000 0.00000 -0.00001 -0.00001 -3.13872 D58 1.80416 0.00000 0.00000 -0.00000 -0.00000 1.80416 D59 -0.42574 0.00000 0.00000 0.00000 0.00000 -0.42574 D60 -2.43107 -0.00000 0.00000 -0.00000 -0.00000 -2.43107 D61 -0.73265 -0.00000 0.00000 -0.00000 -0.00000 -0.73265 D62 1.44102 -0.00000 0.00000 -0.00000 -0.00000 1.44102 D63 -2.77808 -0.00000 0.00000 0.00000 0.00000 -2.77808 D64 0.33441 0.00000 0.00000 0.00001 0.00001 0.33442 D65 -1.78402 0.00000 0.00000 0.00001 0.00001 -1.78401 D66 2.44086 0.00000 0.00000 0.00001 0.00001 2.44087 D67 0.61762 0.00000 0.00000 -0.00000 -0.00000 0.61762 D68 -2.61117 -0.00000 0.00000 -0.00002 -0.00002 -2.61118 D69 -2.90964 0.00000 0.00000 0.00019 0.00019 -2.90945 D70 2.28046 -0.00000 0.00000 0.00000 0.00000 2.28046 D71 -1.89511 -0.00000 0.00000 0.00000 0.00000 -1.89511 D72 0.19990 -0.00000 0.00000 0.00000 0.00000 0.19990 D73 0.74208 -0.00000 0.00000 0.00001 0.00001 0.74208 D74 -1.43221 -0.00000 0.00000 0.00001 0.00001 -1.43220 D75 2.93603 -0.00000 0.00000 0.00001 0.00001 2.93603 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000081 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.345814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038620 0.129465 0.136248 2 6 0 0.070640 -0.294287 1.605870 3 6 0 1.504465 -0.246962 2.144661 4 1 0 1.549632 -0.552922 3.196562 5 1 0 2.162977 -0.914580 1.574755 6 1 0 1.920254 0.765952 2.073446 7 1 0 -0.571804 0.354156 2.219004 8 1 0 -0.328937 -1.312524 1.719724 9 6 0 -1.466713 0.062867 -0.420290 10 1 0 -1.856594 -0.963478 -0.331739 11 1 0 -2.117225 0.695292 0.200533 12 6 0 -1.540670 0.512759 -1.881060 13 6 0 -2.831260 0.526164 -2.536341 14 6 0 -3.966716 1.285990 -1.897637 15 1 0 -4.872510 1.261181 -2.507913 16 1 0 -4.205928 0.909123 -0.899795 17 1 0 -3.630076 2.327772 -1.791495 18 1 0 -2.784219 0.638521 -3.616736 19 1 0 -0.787241 -0.003681 -2.489087 20 1 0 0.339427 1.154297 0.014594 21 1 0 0.616839 -0.512651 -0.472357 22 1 0 -1.234162 1.711573 -1.858880 23 8 0 -0.896187 3.122317 -1.741902 24 6 0 -0.790691 3.528201 -3.047279 25 1 0 -1.362586 4.459545 -3.279259 26 1 0 0.254496 3.741887 -3.387893 27 1 0 -1.176570 2.776199 -3.785296 28 35 0 -3.711986 -1.641555 -2.691213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187375 1.096424 0.000000 5 H 2.829552 2.182569 1.097335 1.771227 0.000000 6 H 2.827550 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505774 3.082820 8 H 2.161252 1.099742 2.162720 2.507403 2.527650 9 C 1.534151 2.568334 3.937368 4.749648 4.255615 10 H 2.172226 2.813605 4.235879 4.921366 4.449052 11 H 2.155201 2.782264 4.217122 4.896945 4.774967 12 C 2.544131 3.925089 5.104552 6.038864 5.262790 13 C 3.885736 5.123678 6.427131 7.295397 6.627161 14 C 4.572109 5.574233 6.973087 7.730625 7.380593 15 H 5.624843 6.616450 8.036588 8.779289 8.420225 16 H 4.364368 5.100547 6.573723 7.214166 7.071934 17 H 4.631124 5.666796 6.963196 7.746515 7.443384 18 H 4.677857 6.024613 7.236752 8.162281 7.337469 19 H 2.733231 4.193935 5.175203 6.171649 5.103758 20 H 1.099091 2.168594 2.803218 3.808427 3.168547 21 H 1.101063 2.159871 2.776194 3.785853 2.596682 22 H 2.812992 4.210757 5.231088 6.199592 5.497916 23 O 3.635937 4.880114 5.676314 6.624035 6.054357 24 C 4.717189 6.083182 6.817319 7.817815 7.058730 25 H 5.671699 6.965453 7.732406 8.691496 8.054332 26 H 5.055204 6.423564 6.934154 7.967296 7.067734 27 H 4.866071 6.328356 7.175782 8.201315 7.314682 28 Br 4.962324 5.881182 7.248581 7.970924 7.296723 6 7 8 9 10 6 H 0.000000 7 H 2.530043 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264340 2.802068 2.786736 0.000000 10 H 4.800044 3.145335 2.581486 1.101469 0.000000 11 H 4.451296 2.564941 3.088243 1.099339 1.761465 12 C 5.261199 4.215967 4.214926 1.530268 2.163210 13 C 6.624539 5.267640 5.268442 2.560137 2.833598 14 C 7.120137 5.416685 5.750740 3.150968 3.459011 15 H 8.208272 6.454650 6.718700 4.170561 4.333658 16 H 6.811077 4.820970 5.179638 2.906780 3.057563 17 H 6.941413 5.415929 6.039697 3.419084 4.013534 18 H 7.384204 6.247519 6.189733 3.504920 3.770689 19 H 5.360930 4.726583 4.431389 2.178539 2.592080 20 H 2.624633 2.515947 3.072359 2.154642 3.070411 21 H 3.132862 3.067189 2.517838 2.162203 2.518113 22 H 5.129105 4.348613 4.771897 2.200421 3.142528 23 O 5.295439 4.843213 5.654419 3.381182 4.427716 24 C 6.418806 6.152740 6.809564 4.400752 5.355884 25 H 7.284992 6.907275 7.705521 5.245505 6.192019 26 H 6.438723 6.602786 7.209385 5.030350 5.994768 27 H 6.925046 6.502588 6.909515 4.332392 5.135628 28 Br 7.760166 6.160668 5.568630 3.619861 3.077236 11 12 13 14 15 11 H 0.000000 12 C 2.167663 0.000000 13 C 2.833536 1.447479 0.000000 14 C 2.858646 2.546342 1.508158 0.000000 15 H 3.904805 3.471921 2.169737 1.092481 0.000000 16 H 2.370469 2.867679 2.171326 1.093133 1.776040 17 H 2.986953 2.769100 2.106822 1.099956 1.787320 18 H 3.875518 2.138878 1.087239 2.184677 2.445026 19 H 3.080824 1.097298 2.112103 3.481684 4.276640 20 H 2.506072 2.745876 4.117653 4.713474 5.791264 21 H 3.063823 2.773221 4.150729 5.125965 6.117428 22 H 2.460449 1.237577 2.101160 2.765769 3.723127 23 O 3.339826 2.691565 3.334015 3.581131 4.456652 24 C 4.509252 3.318950 3.665680 4.054173 4.700164 25 H 5.181509 4.190919 4.263850 4.331492 4.810829 26 H 5.271016 3.990043 4.537390 5.105970 5.763199 27 H 4.593674 2.980243 3.059501 3.683599 4.193681 28 Br 4.045529 3.164179 2.344924 3.043874 3.131500 16 17 18 19 20 16 H 0.000000 17 H 1.771807 0.000000 18 H 3.078352 2.626889 0.000000 19 H 3.878980 3.742195 2.381583 0.000000 20 H 4.642894 4.516188 4.817649 2.979716 0.000000 21 H 5.046110 5.276781 4.772789 2.509521 1.758634 22 H 3.224154 2.474803 2.577630 1.881222 2.509311 23 O 4.069614 2.847440 3.639905 3.215901 2.912923 24 C 4.809896 3.328683 3.556499 3.575721 4.035796 25 H 5.133414 3.449552 4.090862 4.569002 4.966989 26 H 5.840426 4.431491 4.349372 3.990282 4.275483 27 H 4.581387 3.193122 2.680040 3.091839 4.400906 28 Br 3.155806 4.070843 2.629846 3.358216 5.617127 21 22 23 24 25 21 H 0.000000 22 H 3.208711 0.000000 23 O 4.136906 1.455373 0.000000 24 C 4.993982 2.215648 1.371087 0.000000 25 H 6.043142 3.096017 2.090257 1.117264 0.000000 26 H 5.170371 2.945532 2.101720 1.119864 1.772509 27 H 5.000842 2.201778 2.091381 1.122087 1.767577 28 Br 4.993643 4.251571 5.614659 5.948708 6.564214 26 27 28 26 H 0.000000 27 H 1.771562 0.000000 28 Br 6.723079 5.209789 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 -2.357124 -0.635036 0.270589 2 6 0 -3.237030 -1.664690 -0.448346 3 6 0 -4.638611 -1.792053 0.158070 4 1 0 -5.243420 -2.533049 -0.377911 5 1 0 -4.587543 -2.101196 1.209720 6 1 0 -5.173657 -0.834804 0.121366 7 1 0 -3.321612 -1.391190 -1.510038 8 1 0 -2.738981 -2.644938 -0.426182 9 6 0 -0.943507 -0.516676 -0.313617 10 1 0 -0.434651 -1.492383 -0.265711 11 1 0 -1.022612 -0.261321 -1.379958 12 6 0 -0.102114 0.534123 0.414119 13 6 0 1.250255 0.774875 -0.042311 14 6 0 1.481947 1.112015 -1.493929 15 1 0 2.533886 1.317596 -1.705293 16 1 0 1.138905 0.317734 -2.162047 17 1 0 0.886935 2.011897 -1.708587 18 1 0 1.857365 1.360227 0.643888 19 1 0 -0.137948 0.381761 1.500197 20 1 0 -2.836282 0.353522 0.236509 21 1 0 -2.286634 -0.904261 1.335901 22 1 0 -0.665205 1.610296 0.176679 23 8 0 -1.367673 2.834993 -0.176540 24 6 0 -0.742916 3.785955 0.588462 25 1 0 -0.430117 4.693207 0.016335 26 1 0 -1.356852 4.180803 1.437741 27 1 0 0.202999 3.424773 1.072067 28 35 0 2.579754 -1.135991 0.239984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742511 0.4025119 0.2848263 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 784.4782975057 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. ------------------------------------------------------------------------------ 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. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 846 165. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1423 341. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826853 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000045 0.000005303 0.000003801 2 6 -0.000001092 0.000010704 0.000005487 3 6 -0.000001843 0.000014982 0.000007066 4 1 -0.000002625 0.000018752 0.000008199 5 1 -0.000000012 0.000014108 0.000010223 6 1 -0.000003479 0.000015444 0.000004033 7 1 -0.000002947 0.000011738 0.000002388 8 1 0.000000471 0.000010385 0.000008559 9 6 0.000000765 0.000000876 0.000002319 10 1 0.000002434 0.000000582 0.000005457 11 1 -0.000001002 0.000002013 -0.000000680 12 6 0.000001719 -0.000003846 0.000000504 13 6 0.000002908 -0.000009025 -0.000000856 14 6 0.000000262 -0.000008790 -0.000005078 15 1 0.000001299 -0.000012246 -0.000006168 16 1 -0.000000015 -0.000005287 -0.000004110 17 1 -0.000001304 -0.000007469 -0.000008187 18 1 0.000003746 -0.000012550 -0.000001338 19 1 0.000003507 -0.000005147 0.000003426 20 1 -0.000001588 0.000005525 0.000000681 21 1 0.000001837 0.000004282 0.000006931 22 1 -0.000000022 -0.000004139 -0.000003053 23 8 -0.000002873 -0.000002722 -0.000007891 24 6 -0.000001940 -0.000007073 -0.000008881 25 1 -0.000003124 -0.000008897 -0.000013008 26 1 -0.000001757 -0.000006583 -0.000008484 27 1 0.000000347 -0.000010457 -0.000006889 28 35 0.000006372 -0.000010461 0.000005549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018752 RMS 0.000006631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000062 Search for a saddle point. Step number 112 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 61 63 64 65 68 71 72 73 74 75 76 77 78 79 80 83 84 85 90 91 93 94 95 96 97 98 104 105 106 107 108 109 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04429 0.00005 0.00111 0.00153 0.00180 Eigenvalues --- 0.00208 0.00236 0.00283 0.00471 0.00727 Eigenvalues --- 0.01363 0.01490 0.01948 0.02584 0.02772 Eigenvalues --- 0.03206 0.03529 0.03616 0.03960 0.03971 Eigenvalues --- 0.03993 0.04047 0.04145 0.04420 0.04712 Eigenvalues --- 0.04720 0.04815 0.05776 0.06104 0.06486 Eigenvalues --- 0.06848 0.07043 0.07211 0.07307 0.07480 Eigenvalues --- 0.07571 0.08205 0.08663 0.09917 0.10733 Eigenvalues --- 0.11339 0.11808 0.12375 0.12487 0.13431 Eigenvalues --- 0.13508 0.13674 0.14399 0.15314 0.16119 Eigenvalues --- 0.16500 0.17746 0.19763 0.22473 0.22827 Eigenvalues --- 0.26772 0.27329 0.27472 0.27774 0.28393 Eigenvalues --- 0.29356 0.30902 0.31198 0.32099 0.32232 Eigenvalues --- 0.32406 0.32850 0.33221 0.33292 0.33325 Eigenvalues --- 0.33463 0.33511 0.33593 0.33697 0.34475 Eigenvalues --- 0.35171 0.37866 0.40618 Eigenvectors required to have negative eigenvalues: R25 R16 R19 R14 D37 1 -0.69546 0.45538 0.42048 -0.11915 -0.11379 R23 A35 D52 D61 D63 1 0.08996 -0.08345 -0.07746 -0.07742 -0.07483 RFO step: Lambda0=1.055572296D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000428 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 2.89769 -0.00000 0.00000 -0.00000 -0.00000 2.89769 R2 2.89913 -0.00000 0.00000 0.00000 0.00000 2.89913 R3 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 0.00000 0.00000 0.00000 0.00000 2.89590 R6 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 R12 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 R13 2.89179 0.00000 0.00000 -0.00000 -0.00000 2.89179 R14 2.73534 0.00000 0.00000 -0.00000 -0.00000 2.73534 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R16 2.33868 -0.00000 0.00000 0.00000 0.00000 2.33868 R17 2.85000 0.00000 0.00000 0.00000 0.00000 2.85001 R18 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R19 4.43126 -0.00000 0.00000 0.00000 0.00000 4.43126 R20 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R21 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R22 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 R23 5.96361 -0.00000 0.00000 -0.00000 -0.00000 5.96361 R24 6.03413 0.00000 0.00000 -0.00000 -0.00000 6.03412 R25 2.75026 0.00000 0.00000 -0.00000 -0.00000 2.75025 R26 2.59098 -0.00000 0.00000 -0.00000 -0.00000 2.59098 R27 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 R28 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 R29 2.12044 0.00000 0.00000 0.00000 0.00000 2.12044 A1 1.98451 0.00000 0.00000 0.00000 0.00000 1.98451 A2 1.91692 -0.00000 0.00000 -0.00000 -0.00000 1.91692 A3 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A4 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A5 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A6 1.85234 0.00000 0.00000 0.00000 0.00000 1.85234 A7 1.97697 -0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A10 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A11 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A12 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A13 1.94683 -0.00000 0.00000 0.00000 0.00000 1.94683 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A15 1.93932 0.00000 0.00000 0.00000 0.00000 1.93932 A16 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87996 -0.00000 0.00000 -0.00000 -0.00000 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A20 1.89757 0.00000 0.00000 0.00000 0.00000 1.89757 A21 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A22 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A23 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A24 1.91915 0.00000 0.00000 0.00000 0.00000 1.91915 A25 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 A26 1.93628 -0.00000 0.00000 0.00000 0.00000 1.93628 A27 1.82938 -0.00000 0.00000 -0.00000 -0.00000 1.82938 A28 1.94519 -0.00000 0.00000 0.00000 0.00000 1.94519 A29 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A30 1.87107 0.00000 0.00000 -0.00000 -0.00000 1.87107 A31 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A32 1.99570 -0.00000 0.00000 0.00000 0.00000 1.99570 A33 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A34 1.98378 0.00000 0.00000 -0.00000 -0.00000 1.98378 A35 1.78333 -0.00000 0.00000 -0.00000 -0.00000 1.78333 A36 1.61697 -0.00000 0.00000 -0.00000 -0.00000 1.61697 A37 1.95650 -0.00000 0.00000 -0.00000 -0.00000 1.95650 A38 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A39 1.86253 -0.00000 0.00000 0.00000 0.00000 1.86253 A40 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89722 A41 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A42 1.88117 -0.00000 0.00000 -0.00000 -0.00000 1.88117 A43 1.29348 -0.00000 0.00000 -0.00000 -0.00000 1.29348 A44 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88379 A45 3.07724 0.00000 0.00000 0.00000 0.00000 3.07724 A46 1.80112 0.00000 0.00000 0.00000 0.00000 1.80112 A47 1.98785 0.00000 0.00000 -0.00000 -0.00000 1.98785 A48 2.00191 -0.00000 0.00000 0.00000 0.00000 2.00191 A49 1.98378 -0.00000 0.00000 -0.00000 -0.00000 1.98378 A50 1.82919 -0.00000 0.00000 0.00000 0.00000 1.82919 A51 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A52 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 A53 1.51844 -0.00000 0.00000 0.00000 0.00000 1.51845 A54 0.75849 0.00000 0.00000 0.00000 0.00000 0.75849 D1 3.12442 -0.00000 0.00000 -0.00000 -0.00000 3.12442 D2 -1.02519 -0.00000 0.00000 -0.00000 -0.00000 -1.02520 D3 0.99166 -0.00000 0.00000 -0.00000 -0.00000 0.99165 D4 -1.02884 -0.00000 0.00000 -0.00000 -0.00000 -1.02884 D5 1.10473 -0.00000 0.00000 -0.00000 -0.00000 1.10473 D6 3.12158 -0.00000 0.00000 -0.00000 -0.00000 3.12158 D7 0.99408 -0.00000 0.00000 -0.00000 -0.00000 0.99408 D8 3.12765 -0.00000 0.00000 -0.00000 -0.00000 3.12765 D9 -1.13869 -0.00000 0.00000 -0.00000 -0.00000 -1.13869 D10 -1.02572 -0.00000 0.00000 -0.00000 -0.00000 -1.02572 D11 0.99918 -0.00000 0.00000 -0.00000 -0.00000 0.99918 D12 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D13 3.11659 -0.00000 0.00000 -0.00000 -0.00000 3.11658 D14 -1.14170 -0.00000 0.00000 -0.00000 -0.00000 -1.14170 D15 0.98534 -0.00000 0.00000 -0.00000 -0.00000 0.98533 D16 1.10337 -0.00000 0.00000 -0.00000 -0.00000 1.10337 D17 3.12827 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D18 -1.02788 -0.00000 0.00000 -0.00000 -0.00000 -1.02788 D19 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D20 -1.04634 0.00000 0.00000 0.00000 0.00000 -1.04634 D21 1.04158 0.00000 0.00000 0.00000 0.00000 1.04158 D22 1.00755 0.00000 0.00000 0.00000 0.00000 1.00755 D23 3.10480 0.00000 0.00000 0.00000 0.00000 3.10480 D24 -1.09047 0.00000 0.00000 0.00000 0.00000 -1.09047 D25 -1.01257 0.00000 0.00000 0.00000 0.00000 -1.01257 D26 1.08468 0.00000 0.00000 0.00000 0.00000 1.08468 D27 -3.11058 0.00000 0.00000 0.00000 0.00000 -3.11058 D28 -3.12282 0.00000 0.00000 -0.00000 -0.00000 -3.12282 D29 0.87670 -0.00000 0.00000 -0.00000 -0.00000 0.87669 D30 -1.13727 0.00000 0.00000 -0.00000 -0.00000 -1.13727 D31 1.02477 0.00000 0.00000 -0.00000 -0.00000 1.02477 D32 -1.25890 -0.00000 0.00000 -0.00000 -0.00000 -1.25890 D33 3.01032 0.00000 0.00000 -0.00000 -0.00000 3.01031 D34 -1.00814 -0.00000 0.00000 -0.00000 -0.00000 -1.00814 D35 2.99138 -0.00000 0.00000 -0.00000 -0.00000 2.99137 D36 0.97741 -0.00000 0.00000 -0.00000 -0.00000 0.97741 D37 0.94334 -0.00000 0.00000 -0.00000 -0.00000 0.94334 D38 -2.91509 -0.00000 0.00000 -0.00000 -0.00000 -2.91510 D39 -1.11560 0.00000 0.00000 -0.00000 -0.00000 -1.11560 D40 -3.06019 -0.00000 0.00000 -0.00000 -0.00000 -3.06019 D41 -0.63544 0.00000 0.00000 -0.00000 -0.00000 -0.63544 D42 1.16405 0.00000 0.00000 0.00000 0.00000 1.16405 D43 -1.06214 0.00000 0.00000 -0.00000 -0.00000 -1.06214 D44 1.36262 0.00000 0.00000 -0.00000 -0.00000 1.36261 D45 -3.12108 0.00000 0.00000 -0.00000 -0.00000 -3.12108 D46 -0.36149 -0.00000 0.00000 -0.00005 -0.00005 -0.36154 D47 1.81150 0.00000 0.00000 -0.00005 -0.00005 1.81145 D48 -2.42034 0.00000 0.00000 -0.00005 -0.00005 -2.42038 D49 3.09425 -0.00000 0.00000 0.00000 0.00000 3.09425 D50 -1.04847 0.00000 0.00000 0.00000 0.00000 -1.04847 D51 1.00807 -0.00000 0.00000 0.00000 0.00000 1.00807 D52 0.66489 -0.00000 0.00000 0.00000 0.00000 0.66489 D53 2.80535 0.00000 0.00000 0.00000 0.00000 2.80535 D54 -1.42129 -0.00000 0.00000 -0.00000 -0.00000 -1.42129 D55 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D56 1.08793 0.00000 0.00000 0.00000 0.00000 1.08793 D57 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D58 1.80416 0.00000 0.00000 -0.00000 -0.00000 1.80416 D59 -0.42574 0.00000 0.00000 -0.00000 -0.00000 -0.42574 D60 -2.43107 0.00000 0.00000 0.00000 0.00000 -2.43107 D61 -0.73265 -0.00000 0.00000 -0.00000 -0.00000 -0.73265 D62 1.44102 -0.00000 0.00000 -0.00000 -0.00000 1.44102 D63 -2.77808 -0.00000 0.00000 -0.00000 -0.00000 -2.77808 D64 0.33442 0.00000 0.00000 0.00000 0.00000 0.33442 D65 -1.78401 0.00000 0.00000 0.00000 0.00000 -1.78401 D66 2.44087 0.00000 0.00000 0.00000 0.00000 2.44088 D67 0.61762 0.00000 0.00000 0.00000 0.00000 0.61762 D68 -2.61118 -0.00000 0.00000 0.00000 0.00000 -2.61118 D69 -2.90945 -0.00000 0.00000 0.00004 0.00004 -2.90940 D70 2.28046 0.00000 0.00000 0.00001 0.00001 2.28047 D71 -1.89511 0.00000 0.00000 0.00001 0.00001 -1.89510 D72 0.19990 -0.00000 0.00000 0.00001 0.00001 0.19991 D73 0.74208 0.00000 0.00000 -0.00000 -0.00000 0.74208 D74 -1.43220 0.00000 0.00000 -0.00000 -0.00000 -1.43221 D75 2.93603 0.00000 0.00000 -0.00000 -0.00000 2.93603 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-3.198838D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5342 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0964 -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) 1.1015 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0993 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4475 -DE/DX = 0.0 ! ! R15 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2376 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5082 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(13,28) 2.3449 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1 -DE/DX = 0.0 ! ! R23 R(16,28) 3.1558 -DE/DX = 0.0 ! ! R24 R(17,27) 3.1931 -DE/DX = 0.0 ! ! R25 R(22,23) 1.4554 -DE/DX = 0.0 ! ! R26 R(23,24) 1.3711 -DE/DX = 0.0 ! ! R27 R(24,25) 1.1173 -DE/DX = 0.0 ! ! R28 R(24,26) 1.1199 -DE/DX = 0.0 ! ! R29 R(24,27) 1.1221 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.704 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.8314 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.037 -DE/DX = 0.0 ! ! A4 A(9,1,20) 108.6937 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.1663 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2723 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2572 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.2203 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4141 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.3992 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5454 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.106 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.115 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.684 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7138 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4894 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.9244 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.7226 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.2419 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3312 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4862 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9591 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.5522 -DE/DX = 0.0 ! ! A26 A(9,12,19) 110.9404 -DE/DX = 0.0 ! ! A27 A(9,12,22) 104.8156 -DE/DX = 0.0 ! ! A28 A(13,12,19) 111.4512 -DE/DX = 0.0 ! ! A29 A(13,12,22) 102.7071 -DE/DX = 0.0 ! ! A30 A(19,12,22) 107.2044 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.9613 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.3454 -DE/DX = 0.0 ! ! A33 A(12,13,28) 110.868 -DE/DX = 0.0 ! ! A34 A(14,13,18) 113.6621 -DE/DX = 0.0 ! ! A35 A(14,13,28) 102.1772 -DE/DX = 0.0 ! ! A36 A(18,13,28) 92.6453 -DE/DX = 0.0 ! ! A37 A(13,14,15) 112.099 -DE/DX = 0.0 ! ! A38 A(13,14,16) 112.1877 -DE/DX = 0.0 ! ! A39 A(13,14,17) 106.7153 -DE/DX = 0.0 ! ! A40 A(15,14,16) 108.7024 -DE/DX = 0.0 ! ! A41 A(15,14,17) 109.2179 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.783 -DE/DX = 0.0 ! ! A43 A(14,16,28) 74.111 -DE/DX = 0.0 ! ! A44 A(14,17,27) 107.9336 -DE/DX = 0.0 ! ! A45 A(12,22,23) 176.313 -DE/DX = 0.0 ! ! A46 A(22,23,24) 103.1968 -DE/DX = 0.0 ! ! A47 A(23,24,25) 113.8952 -DE/DX = 0.0 ! ! A48 A(23,24,26) 114.7007 -DE/DX = 0.0 ! ! A49 A(23,24,27) 113.6621 -DE/DX = 0.0 ! ! A50 A(25,24,26) 104.8046 -DE/DX = 0.0 ! ! A51 A(25,24,27) 104.2449 -DE/DX = 0.0 ! ! A52 A(26,24,27) 104.406 -DE/DX = 0.0 ! ! A53 A(17,27,24) 87.0005 -DE/DX = 0.0 ! ! A54 A(13,28,16) 43.4583 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.0163 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.7392 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.8177 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -58.948 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 63.2965 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.8533 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 56.9568 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.2013 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -65.2419 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -58.7692 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 57.2489 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 179.119 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 178.5674 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -65.4145 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 56.4556 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 63.2187 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 179.2368 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -58.8931 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.8854 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -59.9511 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.6779 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.7283 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8918 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.4792 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.0157 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.1478 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.2232 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) -178.9243 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 50.231 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -65.1609 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 58.7151 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -72.1297 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) 172.4784 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -57.7619 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 171.3933 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 56.0014 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) 54.0494 -DE/DX = 0.0 ! ! D38 D(9,12,13,18) -167.0226 -DE/DX = 0.0 ! ! D39 D(9,12,13,28) -63.9193 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -175.3359 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) -36.4079 -DE/DX = 0.0 ! ! D42 D(19,12,13,28) 66.6954 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) -60.8559 -DE/DX = 0.0 ! ! D44 D(22,12,13,18) 78.0721 -DE/DX = 0.0 ! ! D45 D(22,12,13,28) -178.8246 -DE/DX = 0.0 ! ! D46 D(9,12,22,23) -20.7121 -DE/DX = 0.0 ! ! D47 D(13,12,22,23) 103.7911 -DE/DX = 0.0 ! ! D48 D(19,12,22,23) -138.6752 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) 177.2873 -DE/DX = 0.0 ! ! D50 D(12,13,14,16) -60.0731 -DE/DX = 0.0 ! ! D51 D(12,13,14,17) 57.7579 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) 38.0953 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 160.7349 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -81.434 -DE/DX = 0.0 ! ! D55 D(28,13,14,15) -60.306 -DE/DX = 0.0 ! ! D56 D(28,13,14,16) 62.3336 -DE/DX = 0.0 ! ! D57 D(28,13,14,17) -179.8353 -DE/DX = 0.0 ! ! D58 D(12,13,28,16) 103.3707 -DE/DX = 0.0 ! ! D59 D(14,13,28,16) -24.3929 -DE/DX = 0.0 ! ! D60 D(18,13,28,16) -139.29 -DE/DX = 0.0 ! ! D61 D(13,14,16,28) -41.9777 -DE/DX = 0.0 ! ! D62 D(15,14,16,28) 82.5642 -DE/DX = 0.0 ! ! D63 D(17,14,16,28) -159.1722 -DE/DX = 0.0 ! ! D64 D(13,14,17,27) 19.1608 -DE/DX = 0.0 ! ! D65 D(15,14,17,27) -102.2164 -DE/DX = 0.0 ! ! D66 D(16,14,17,27) 139.8518 -DE/DX = 0.0 ! ! D67 D(14,16,28,13) 35.3869 -DE/DX = 0.0 ! ! D68 D(14,17,27,24) -149.6098 -DE/DX = 0.0 ! ! D69 D(12,22,23,24) -166.6991 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 130.6607 -DE/DX = 0.0 ! ! D71 D(22,23,24,26) -108.5817 -DE/DX = 0.0 ! ! D72 D(22,23,24,27) 11.4535 -DE/DX = 0.0 ! ! D73 D(23,24,27,17) 42.5181 -DE/DX = 0.0 ! ! D74 D(25,24,27,17) -82.0592 -DE/DX = 0.0 ! ! D75 D(26,24,27,17) 168.2223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038620 0.129465 0.136248 2 6 0 0.070640 -0.294287 1.605870 3 6 0 1.504465 -0.246962 2.144661 4 1 0 1.549632 -0.552922 3.196562 5 1 0 2.162977 -0.914580 1.574755 6 1 0 1.920254 0.765952 2.073446 7 1 0 -0.571804 0.354156 2.219004 8 1 0 -0.328937 -1.312524 1.719724 9 6 0 -1.466713 0.062867 -0.420290 10 1 0 -1.856594 -0.963478 -0.331739 11 1 0 -2.117225 0.695292 0.200533 12 6 0 -1.540670 0.512759 -1.881060 13 6 0 -2.831260 0.526164 -2.536341 14 6 0 -3.966716 1.285990 -1.897637 15 1 0 -4.872510 1.261181 -2.507913 16 1 0 -4.205928 0.909123 -0.899795 17 1 0 -3.630076 2.327772 -1.791495 18 1 0 -2.784219 0.638521 -3.616736 19 1 0 -0.787241 -0.003681 -2.489087 20 1 0 0.339427 1.154297 0.014594 21 1 0 0.616839 -0.512651 -0.472357 22 1 0 -1.234162 1.711573 -1.858880 23 8 0 -0.896187 3.122317 -1.741902 24 6 0 -0.790691 3.528201 -3.047279 25 1 0 -1.362586 4.459545 -3.279259 26 1 0 0.254496 3.741887 -3.387893 27 1 0 -1.176570 2.776199 -3.785296 28 35 0 -3.711986 -1.641555 -2.691213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187375 1.096424 0.000000 5 H 2.829552 2.182569 1.097335 1.771227 0.000000 6 H 2.827550 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505774 3.082820 8 H 2.161252 1.099742 2.162720 2.507403 2.527650 9 C 1.534151 2.568334 3.937368 4.749648 4.255615 10 H 2.172226 2.813605 4.235879 4.921366 4.449052 11 H 2.155201 2.782264 4.217122 4.896945 4.774967 12 C 2.544131 3.925089 5.104552 6.038864 5.262790 13 C 3.885736 5.123678 6.427131 7.295397 6.627161 14 C 4.572109 5.574233 6.973087 7.730625 7.380593 15 H 5.624843 6.616450 8.036588 8.779289 8.420225 16 H 4.364368 5.100547 6.573723 7.214166 7.071934 17 H 4.631124 5.666796 6.963196 7.746515 7.443384 18 H 4.677857 6.024613 7.236752 8.162281 7.337469 19 H 2.733231 4.193935 5.175203 6.171649 5.103758 20 H 1.099091 2.168594 2.803218 3.808427 3.168547 21 H 1.101063 2.159871 2.776194 3.785853 2.596682 22 H 2.812992 4.210757 5.231088 6.199592 5.497916 23 O 3.635937 4.880114 5.676314 6.624035 6.054357 24 C 4.717189 6.083182 6.817319 7.817815 7.058730 25 H 5.671699 6.965453 7.732406 8.691496 8.054332 26 H 5.055204 6.423564 6.934154 7.967296 7.067734 27 H 4.866071 6.328356 7.175782 8.201315 7.314682 28 Br 4.962324 5.881182 7.248581 7.970924 7.296723 6 7 8 9 10 6 H 0.000000 7 H 2.530043 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264340 2.802068 2.786736 0.000000 10 H 4.800044 3.145335 2.581486 1.101469 0.000000 11 H 4.451296 2.564941 3.088243 1.099339 1.761465 12 C 5.261199 4.215967 4.214926 1.530268 2.163210 13 C 6.624539 5.267640 5.268442 2.560137 2.833598 14 C 7.120137 5.416685 5.750740 3.150968 3.459011 15 H 8.208272 6.454650 6.718700 4.170561 4.333658 16 H 6.811077 4.820970 5.179638 2.906780 3.057563 17 H 6.941413 5.415929 6.039697 3.419084 4.013534 18 H 7.384204 6.247519 6.189733 3.504920 3.770689 19 H 5.360930 4.726583 4.431389 2.178539 2.592080 20 H 2.624633 2.515947 3.072359 2.154642 3.070411 21 H 3.132862 3.067189 2.517838 2.162203 2.518113 22 H 5.129105 4.348613 4.771897 2.200421 3.142528 23 O 5.295439 4.843213 5.654419 3.381182 4.427716 24 C 6.418806 6.152740 6.809564 4.400752 5.355884 25 H 7.284992 6.907275 7.705521 5.245505 6.192019 26 H 6.438723 6.602786 7.209385 5.030350 5.994768 27 H 6.925046 6.502588 6.909515 4.332392 5.135628 28 Br 7.760166 6.160668 5.568630 3.619861 3.077236 11 12 13 14 15 11 H 0.000000 12 C 2.167663 0.000000 13 C 2.833536 1.447479 0.000000 14 C 2.858646 2.546342 1.508158 0.000000 15 H 3.904805 3.471921 2.169737 1.092481 0.000000 16 H 2.370469 2.867679 2.171326 1.093133 1.776040 17 H 2.986953 2.769100 2.106822 1.099956 1.787320 18 H 3.875518 2.138878 1.087239 2.184677 2.445026 19 H 3.080824 1.097298 2.112103 3.481684 4.276640 20 H 2.506072 2.745876 4.117653 4.713474 5.791264 21 H 3.063823 2.773221 4.150729 5.125965 6.117428 22 H 2.460449 1.237577 2.101160 2.765769 3.723127 23 O 3.339826 2.691565 3.334015 3.581131 4.456652 24 C 4.509252 3.318950 3.665680 4.054173 4.700164 25 H 5.181509 4.190919 4.263850 4.331492 4.810829 26 H 5.271016 3.990043 4.537390 5.105970 5.763199 27 H 4.593674 2.980243 3.059501 3.683599 4.193681 28 Br 4.045529 3.164179 2.344924 3.043874 3.131500 16 17 18 19 20 16 H 0.000000 17 H 1.771807 0.000000 18 H 3.078352 2.626889 0.000000 19 H 3.878980 3.742195 2.381583 0.000000 20 H 4.642894 4.516188 4.817649 2.979716 0.000000 21 H 5.046110 5.276781 4.772789 2.509521 1.758634 22 H 3.224154 2.474803 2.577630 1.881222 2.509311 23 O 4.069614 2.847440 3.639905 3.215901 2.912923 24 C 4.809896 3.328683 3.556499 3.575721 4.035796 25 H 5.133414 3.449552 4.090862 4.569002 4.966989 26 H 5.840426 4.431491 4.349372 3.990282 4.275483 27 H 4.581387 3.193122 2.680040 3.091839 4.400906 28 Br 3.155806 4.070843 2.629846 3.358216 5.617127 21 22 23 24 25 21 H 0.000000 22 H 3.208711 0.000000 23 O 4.136906 1.455373 0.000000 24 C 4.993982 2.215648 1.371087 0.000000 25 H 6.043142 3.096017 2.090257 1.117264 0.000000 26 H 5.170371 2.945532 2.101720 1.119864 1.772509 27 H 5.000842 2.201778 2.091381 1.122087 1.767577 28 Br 4.993643 4.251571 5.614659 5.948708 6.564214 26 27 28 26 H 0.000000 27 H 1.771562 0.000000 28 Br 6.723079 5.209789 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 -2.357124 -0.635036 0.270589 2 6 0 -3.237030 -1.664690 -0.448346 3 6 0 -4.638611 -1.792053 0.158070 4 1 0 -5.243420 -2.533049 -0.377911 5 1 0 -4.587543 -2.101196 1.209720 6 1 0 -5.173657 -0.834804 0.121366 7 1 0 -3.321612 -1.391190 -1.510038 8 1 0 -2.738981 -2.644938 -0.426182 9 6 0 -0.943507 -0.516676 -0.313617 10 1 0 -0.434651 -1.492383 -0.265711 11 1 0 -1.022612 -0.261321 -1.379958 12 6 0 -0.102114 0.534123 0.414119 13 6 0 1.250255 0.774875 -0.042311 14 6 0 1.481947 1.112015 -1.493929 15 1 0 2.533886 1.317596 -1.705293 16 1 0 1.138905 0.317734 -2.162047 17 1 0 0.886935 2.011897 -1.708587 18 1 0 1.857365 1.360227 0.643888 19 1 0 -0.137948 0.381761 1.500197 20 1 0 -2.836282 0.353522 0.236509 21 1 0 -2.286634 -0.904261 1.335901 22 1 0 -0.665205 1.610296 0.176679 23 8 0 -1.367673 2.834993 -0.176540 24 6 0 -0.742916 3.785955 0.588462 25 1 0 -0.430117 4.693207 0.016335 26 1 0 -1.356852 4.180803 1.437741 27 1 0 0.202999 3.424773 1.072067 28 35 0 2.579754 -1.135991 0.239984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742511 0.4025119 0.2848263 ********************************************************************** 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 -- -482.83656 -61.79868 -56.31818 -56.31621 -56.31617 Alpha occ. eigenvalues -- -19.02649 -10.22495 -10.17886 -10.17213 -10.17019 Alpha occ. eigenvalues -- -10.16610 -10.16392 -10.16324 -10.14514 -8.50899 Alpha occ. eigenvalues -- -6.45852 -6.45232 -6.45229 -2.57488 -2.57320 Alpha occ. eigenvalues -- -2.57318 -2.56825 -2.56825 -0.88657 -0.79940 Alpha occ. eigenvalues -- -0.77370 -0.72129 -0.67907 -0.66502 -0.60992 Alpha occ. eigenvalues -- -0.59696 -0.56561 -0.52885 -0.46409 -0.45059 Alpha occ. eigenvalues -- -0.43152 -0.41249 -0.40345 -0.39534 -0.38833 Alpha occ. eigenvalues -- -0.37600 -0.37169 -0.35699 -0.35186 -0.33576 Alpha occ. eigenvalues -- -0.32912 -0.31589 -0.31158 -0.30367 -0.29456 Alpha occ. eigenvalues -- -0.26046 -0.23660 -0.23596 -0.17081 -0.16048 Alpha virt. eigenvalues -- -0.01479 0.10256 0.10433 0.12257 0.13209 Alpha virt. eigenvalues -- 0.14760 0.15406 0.15495 0.17587 0.18311 Alpha virt. eigenvalues -- 0.18589 0.18778 0.19746 0.20173 0.20609 Alpha virt. eigenvalues -- 0.21049 0.21406 0.23142 0.23703 0.24522 Alpha virt. eigenvalues -- 0.25333 0.26185 0.28112 0.30665 0.31538 Alpha virt. eigenvalues -- 0.33391 0.35757 0.44902 0.47526 0.48918 Alpha virt. eigenvalues -- 0.50015 0.50535 0.51468 0.52779 0.54045 Alpha virt. eigenvalues -- 0.54304 0.55855 0.56148 0.56729 0.58388 Alpha virt. eigenvalues -- 0.59719 0.61293 0.61740 0.62474 0.63078 Alpha virt. eigenvalues -- 0.66431 0.68229 0.71067 0.72378 0.74139 Alpha virt. eigenvalues -- 0.75963 0.77772 0.80046 0.81510 0.81943 Alpha virt. eigenvalues -- 0.85293 0.86022 0.86620 0.88029 0.88286 Alpha virt. eigenvalues -- 0.89359 0.89927 0.90991 0.91233 0.92473 Alpha virt. eigenvalues -- 0.93657 0.94238 0.94994 0.96270 0.96677 Alpha virt. eigenvalues -- 0.97958 0.98463 0.99148 1.01038 1.03358 Alpha virt. eigenvalues -- 1.05250 1.08795 1.09129 1.14778 1.19383 Alpha virt. eigenvalues -- 1.23559 1.27843 1.36492 1.41096 1.43761 Alpha virt. eigenvalues -- 1.46858 1.47858 1.50059 1.51297 1.55010 Alpha virt. eigenvalues -- 1.57962 1.59089 1.63409 1.66940 1.70645 Alpha virt. eigenvalues -- 1.70881 1.77923 1.81175 1.86067 1.86486 Alpha virt. eigenvalues -- 1.87504 1.91581 1.91776 1.94271 1.96524 Alpha virt. eigenvalues -- 1.98272 2.01075 2.03064 2.05348 2.09232 Alpha virt. eigenvalues -- 2.13809 2.15392 2.17183 2.19052 2.19457 Alpha virt. eigenvalues -- 2.22189 2.24460 2.27418 2.28581 2.30976 Alpha virt. eigenvalues -- 2.32914 2.36145 2.41396 2.42744 2.48336 Alpha virt. eigenvalues -- 2.49865 2.52024 2.52884 2.59196 2.64608 Alpha virt. eigenvalues -- 2.67404 2.72465 2.83434 2.87222 2.89156 Alpha virt. eigenvalues -- 3.93685 4.14510 4.20668 4.25806 4.28483 Alpha virt. eigenvalues -- 4.39500 4.44108 4.50191 4.62545 8.68798 Alpha virt. eigenvalues -- 73.14882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002485 0.383490 -0.042328 0.004003 -0.004391 -0.003801 2 C 0.383490 4.961543 0.369900 -0.027091 -0.034703 -0.034813 3 C -0.042328 0.369900 5.075172 0.370707 0.377103 0.377043 4 H 0.004003 -0.027091 0.370707 0.581075 -0.031557 -0.031522 5 H -0.004391 -0.034703 0.377103 -0.031557 0.580026 -0.032899 6 H -0.003801 -0.034813 0.377043 -0.031522 -0.032899 0.579241 7 H -0.039801 0.375752 -0.038766 -0.002679 0.005291 -0.004535 8 H -0.040196 0.374778 -0.038984 -0.002670 -0.004558 0.005327 9 C 0.381404 -0.037355 0.003564 -0.000129 0.000028 0.000035 10 H -0.040954 -0.003192 0.000012 0.000002 0.000003 0.000006 11 H -0.037904 -0.003747 0.000035 0.000002 0.000007 0.000003 12 C -0.035726 0.003245 -0.000108 0.000001 0.000000 0.000001 13 C 0.004032 -0.000123 0.000001 -0.000000 0.000000 -0.000000 14 C 0.000125 0.000001 0.000000 0.000000 -0.000000 0.000000 15 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000085 0.000005 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000001 -0.000001 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000120 0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H -0.004508 0.000049 0.000001 0.000000 -0.000002 0.000001 20 H 0.358539 -0.037922 -0.002655 -0.000031 -0.000394 0.004520 21 H 0.370090 -0.041450 -0.003095 -0.000026 0.005019 -0.000415 22 H -0.001857 0.000052 -0.000000 0.000000 0.000000 -0.000003 23 O -0.002637 0.000008 0.000000 0.000000 -0.000000 -0.000001 24 C 0.000146 -0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000005 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000037 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 H -0.000051 0.000000 -0.000000 0.000000 0.000000 -0.000000 28 Br 0.000045 0.000003 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.039801 -0.040196 0.381404 -0.040954 -0.037904 -0.035726 2 C 0.375752 0.374778 -0.037355 -0.003192 -0.003747 0.003245 3 C -0.038766 -0.038984 0.003564 0.000012 0.000035 -0.000108 4 H -0.002679 -0.002670 -0.000129 0.000002 0.000002 0.000001 5 H 0.005291 -0.004558 0.000028 0.000003 0.000007 0.000000 6 H -0.004535 0.005327 0.000035 0.000006 0.000003 0.000001 7 H 0.615522 -0.040781 -0.003512 -0.000468 0.005307 0.000035 8 H -0.040781 0.617726 -0.002677 0.005226 -0.000546 0.000022 9 C -0.003512 -0.002677 4.993113 0.370133 0.366611 0.368618 10 H -0.000468 0.005226 0.370133 0.621334 -0.042903 -0.043991 11 H 0.005307 -0.000546 0.366611 -0.042903 0.625641 -0.037444 12 C 0.000035 0.000022 0.368618 -0.043991 -0.037444 5.333293 13 C 0.000003 0.000000 -0.036268 -0.007742 -0.005371 0.408959 14 C -0.000002 0.000000 -0.007243 -0.000786 0.003658 -0.052540 15 H 0.000000 0.000000 0.000090 -0.000019 -0.000035 0.004940 16 H -0.000002 0.000001 0.002921 0.001125 0.000920 -0.005079 17 H -0.000000 0.000000 -0.000579 -0.000031 0.001145 -0.003552 18 H -0.000000 -0.000000 0.004686 0.000122 -0.000115 -0.035854 19 H 0.000008 0.000004 -0.047074 -0.003259 0.006006 0.358157 20 H -0.005497 0.005736 -0.038772 0.005475 -0.005939 -0.002329 21 H 0.006099 -0.005561 -0.040733 -0.005625 0.006101 -0.003815 22 H 0.000004 -0.000004 -0.024143 0.002951 -0.004533 0.192423 23 O 0.000001 -0.000000 0.001211 -0.000075 0.001410 -0.099891 24 C 0.000000 0.000000 0.000041 -0.000005 -0.000034 0.005594 25 H 0.000000 -0.000000 -0.000004 -0.000000 -0.000001 -0.001043 26 H -0.000000 0.000000 -0.000004 0.000000 0.000006 -0.001097 27 H -0.000000 0.000000 0.000119 0.000010 -0.000027 0.016106 28 Br 0.000000 -0.000008 -0.009648 0.016907 -0.000305 -0.039649 13 14 15 16 17 18 1 C 0.004032 0.000125 -0.000003 -0.000085 -0.000001 -0.000120 2 C -0.000123 0.000001 -0.000000 0.000005 -0.000001 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 0.000003 -0.000002 0.000000 -0.000002 -0.000000 -0.000000 8 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000000 9 C -0.036268 -0.007243 0.000090 0.002921 -0.000579 0.004686 10 H -0.007742 -0.000786 -0.000019 0.001125 -0.000031 0.000122 11 H -0.005371 0.003658 -0.000035 0.000920 0.001145 -0.000115 12 C 0.408959 -0.052540 0.004940 -0.005079 -0.003552 -0.035854 13 C 4.971316 0.372433 -0.027166 -0.031395 -0.035230 0.366619 14 C 0.372433 5.154391 0.367059 0.373895 0.333299 -0.047421 15 H -0.027166 0.367059 0.557610 -0.029632 -0.024421 -0.004746 16 H -0.031395 0.373895 -0.029632 0.547138 -0.027469 0.004766 17 H -0.035230 0.333299 -0.024421 -0.027469 0.572405 -0.001037 18 H 0.366619 -0.047421 -0.004746 0.004766 -0.001037 0.572927 19 H -0.037299 0.006097 -0.000167 -0.000097 0.000218 -0.007526 20 H 0.000327 0.000013 -0.000000 0.000007 -0.000056 0.000007 21 H 0.000047 0.000004 0.000000 -0.000001 0.000000 -0.000006 22 H -0.022712 -0.004271 0.000020 -0.000183 0.002039 -0.002165 23 O -0.005760 -0.003651 0.000033 -0.000086 0.015352 -0.000546 24 C -0.000244 -0.000256 0.000002 0.000002 0.000798 -0.000046 25 H -0.000310 0.000401 -0.000015 -0.000003 -0.000961 -0.000030 26 H -0.000051 -0.000041 0.000001 -0.000000 0.000216 -0.000070 27 H 0.003986 -0.000107 0.000002 0.000036 -0.001253 0.004470 28 Br 0.115560 -0.039913 0.001556 -0.001394 0.003665 -0.026404 19 20 21 22 23 24 1 C -0.004508 0.358539 0.370090 -0.001857 -0.002637 0.000146 2 C 0.000049 -0.037922 -0.041450 0.000052 0.000008 -0.000000 3 C 0.000001 -0.002655 -0.003095 -0.000000 0.000000 0.000000 4 H 0.000000 -0.000031 -0.000026 0.000000 0.000000 0.000000 5 H -0.000002 -0.000394 0.005019 0.000000 -0.000000 0.000000 6 H 0.000001 0.004520 -0.000415 -0.000003 -0.000001 0.000000 7 H 0.000008 -0.005497 0.006099 0.000004 0.000001 0.000000 8 H 0.000004 0.005736 -0.005561 -0.000004 -0.000000 0.000000 9 C -0.047074 -0.038772 -0.040733 -0.024143 0.001211 0.000041 10 H -0.003259 0.005475 -0.005625 0.002951 -0.000075 -0.000005 11 H 0.006006 -0.005939 0.006101 -0.004533 0.001410 -0.000034 12 C 0.358157 -0.002329 -0.003815 0.192423 -0.099891 0.005594 13 C -0.037299 0.000327 0.000047 -0.022712 -0.005760 -0.000244 14 C 0.006097 0.000013 0.000004 -0.004271 -0.003651 -0.000256 15 H -0.000167 -0.000000 0.000000 0.000020 0.000033 0.000002 16 H -0.000097 0.000007 -0.000001 -0.000183 -0.000086 0.000002 17 H 0.000218 -0.000056 0.000000 0.002039 0.015352 0.000798 18 H -0.007526 0.000007 -0.000006 -0.002165 -0.000546 -0.000046 19 H 0.631323 -0.000585 0.005880 -0.018660 0.000480 0.000057 20 H -0.000585 0.616680 -0.039894 0.002158 0.009343 -0.000293 21 H 0.005880 -0.039894 0.627954 -0.000222 0.000057 -0.000002 22 H -0.018660 0.002158 -0.000222 0.492319 0.132552 -0.023680 23 O 0.000480 0.009343 0.000057 0.132552 8.514087 0.303287 24 C 0.000057 -0.000293 -0.000002 -0.023680 0.303287 4.834646 25 H -0.000023 0.000031 0.000000 0.004718 -0.049835 0.352227 26 H 0.000234 -0.000184 -0.000000 0.003111 -0.053099 0.342741 27 H -0.000407 0.000085 -0.000002 -0.025265 -0.057652 0.329688 28 Br -0.000884 -0.000008 0.000017 0.001319 -0.000055 0.000000 25 26 27 28 1 C -0.000005 0.000037 -0.000051 0.000045 2 C 0.000000 -0.000000 0.000000 0.000003 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 -0.000000 0.000000 -0.000000 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 0.000000 -0.000008 9 C -0.000004 -0.000004 0.000119 -0.009648 10 H -0.000000 0.000000 0.000010 0.016907 11 H -0.000001 0.000006 -0.000027 -0.000305 12 C -0.001043 -0.001097 0.016106 -0.039649 13 C -0.000310 -0.000051 0.003986 0.115560 14 C 0.000401 -0.000041 -0.000107 -0.039913 15 H -0.000015 0.000001 0.000002 0.001556 16 H -0.000003 -0.000000 0.000036 -0.001394 17 H -0.000961 0.000216 -0.001253 0.003665 18 H -0.000030 -0.000070 0.004470 -0.026404 19 H -0.000023 0.000234 -0.000407 -0.000884 20 H 0.000031 -0.000184 0.000085 -0.000008 21 H 0.000000 -0.000000 -0.000002 0.000017 22 H 0.004718 0.003111 -0.025265 0.001319 23 O -0.049835 -0.053099 -0.057652 -0.000055 24 C 0.352227 0.342741 0.329688 0.000000 25 H 0.777703 -0.077148 -0.062902 -0.000002 26 H -0.077148 0.802941 -0.065700 -0.000000 27 H -0.062902 -0.065700 0.810767 0.000139 28 Br -0.000002 -0.000000 0.000139 35.514999 Mulliken charges: 1 1 C -0.250031 2 C -0.248429 3 C -0.447602 4 H 0.139915 5 H 0.141027 6 H 0.141812 7 H 0.128023 8 H 0.127163 9 C -0.244432 10 H 0.125743 11 H 0.122053 12 C -0.329274 13 C -0.033613 14 C -0.455146 15 H 0.154891 16 H 0.164609 17 H 0.165456 18 H 0.172486 19 H 0.111976 20 H 0.131639 21 H 0.119579 22 H 0.294034 23 O -0.704534 24 C -0.144671 25 H 0.057201 26 H 0.048108 27 H 0.047956 28 Br -0.535938 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001187 2 C 0.006757 3 C -0.024848 9 C 0.003364 12 C 0.076736 13 C 0.138873 14 C 0.029810 23 O -0.704534 24 C 0.008594 28 Br -0.535938 Electronic spatial extent (au): = 3814.6688 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2977 Y= -4.4283 Z= -0.5553 Tot= 4.6478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.4498 YY= -110.4082 ZZ= -81.5527 XY= 21.1608 XZ= -2.5933 YZ= 1.3948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3129 YY= -11.2713 ZZ= 17.5842 XY= 21.1608 XZ= -2.5933 YZ= 1.3948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.9929 YYY= -111.8245 ZZZ= 3.0299 XYY= 54.0577 XXY= -3.6942 XXZ= -4.1909 XZZ= 24.2342 YZZ= -12.9574 YYZ= 2.3714 XYZ= -0.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3018.2786 YYYY= -1972.4479 ZZZZ= -305.6512 XXXY= -19.0051 XXXZ= 16.0903 YYYX= 28.3352 YYYZ= -18.5178 ZZZX= 17.4931 ZZZY= -17.6305 XXYY= -825.6378 XXZZ= -526.0447 YYZZ= -345.3762 XXYZ= 3.4411 YYXZ= 1.2085 ZZXY= -21.3627 N-N= 7.844782975057D+02 E-N=-8.628081642154D+03 KE= 2.943174808863D+03 B after Tr= -0.180593 -0.153745 -0.043920 Rot= 0.994633 0.056544 -0.031274 0.080802 Ang= 11.88 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,B17,14,A16,15,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,1,B22,2,A21,3,D20,0 C,23,B23,1,A22,2,D21,0 H,24,B24,23,A23,1,D22,0 H,24,B25,23,A24,25,D23,0 H,24,B26,23,A25,25,D24,0 Br,1,B27,2,A26,3,D25,0 Variables: B1=1.53339183 B2=1.53244583 B3=1.09642425 B4=1.09733526 B5=1.09724537 B6=1.09961166 B7=1.09974179 B8=1.53415122 B9=1.10146862 B10=1.09933944 B11=1.53026796 B12=1.44747877 B13=1.5081576 B14=1.09248078 B15=1.09313335 B16=1.09995608 B17=1.08723918 B18=1.09729792 B19=1.09909065 B20=1.10106295 B21=2.81299202 B22=3.63593682 B23=1.37108737 B24=1.11726424 B25=1.11986437 B26=1.12208713 B27=4.96232411 A1=113.27228978 A2=111.5453849 A3=111.10598365 A4=111.11501192 A5=109.25716914 A6=109.22034323 A7=113.70397081 A8=109.92438108 A9=108.72264227 A10=112.24185518 A11=118.55220559 A12=118.96132011 A13=112.09902027 A14=112.18770892 A15=106.71525155 A16=113.66212569 A17=110.9403865 A18=109.83137408 A19=109.03695648 A20=149.93627132 A21=137.6758313 A22=135.83368995 A23=113.89523814 A24=114.70072505 A25=113.66212213 A26=120.01376566 D1=179.88539193 D2=-59.95108355 D3=59.67786691 D4=122.24453239 D5=-122.19861189 D6=179.01630026 D7=-58.76923393 D8=57.24886353 D9=179.11897617 D10=-178.92426477 D11=54.04937599 D12=177.28730472 D13=-60.07311505 D14=57.75791941 D15=38.09533573 D16=50.23095721 D17=-58.9480393 D18=56.95675015 D19=-128.69465906 D20=-97.87586901 D21=167.75206946 D22=168.20633601 D23=120.75760333 D24=-119.20721501 D25=152.61811005 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\20-S ep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC,tight) SCRF=(P CM,Solvent=Methanol) Geom=Connectivity FREQ int=grid=ultrafine\\C8H18O Br(-1) TS cis 2-bromoheptane\\-1,1\C,-0.0386202658,0.1294646042,0.1362 484956\C,0.0706395894,-0.2942869836,1.6058700053\C,1.5044647769,-0.246 9622877,2.1446611838\H,1.5496322188,-0.5529222667,3.1965616158\H,2.162 9774007,-0.9145797541,1.5747553085\H,1.920253964,0.7659518672,2.073445 5446\H,-0.5718041218,0.354156457,2.2190037469\H,-0.328937403,-1.312524 3931,1.7197243348\C,-1.4667133162,0.0628672745,-0.4202899013\H,-1.8565 941446,-0.963478091,-0.3317391203\H,-2.1172251931,0.6952917262,0.20053 27845\C,-1.5406702255,0.5127585088,-1.8810596579\C,-2.831259706,0.5261 638232,-2.5363411873\C,-3.9667160702,1.2859897637,-1.897637249\H,-4.87 25098881,1.2611808749,-2.5079128672\H,-4.2059282065,0.9091227338,-0.89 97949148\H,-3.630076389,2.3277723078,-1.7914947699\H,-2.7842192004,0.6 385213837,-3.6167355629\H,-0.7872410568,-0.0036807601,-2.4890873727\H, 0.3394265057,1.1542967755,0.0145935571\H,0.6168391568,-0.5126510225,-0 .4723565301\H,-1.2341616364,1.7115732859,-1.8588798335\O,-0.8961868687 ,3.1223173435,-1.741901805\C,-0.7906914022,3.5282014861,-3.0472788909\ H,-1.3625863172,4.45954508,-3.2792588364\H,0.2544959639,3.7418872003,- 3.3878930469\H,-1.1765696964,2.7761991262,-3.7852964565\Br,-3.71198559 43,-1.6415551272,-2.6912127086\\Version=ES64L-G16RevC.01\State=1-A\HF= -2962.6982685\RMSD=3.250e-09\RMSF=6.631e-06\Dipole=0.1410581,-1.339837 1,1.236374\Quadrupole=4.2670562,-13.9814405,9.7143843,-14.565177,-3.41 28193,-2.4633766\PG=C01 [X(C8H18Br1O1)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 15 hours 24 minutes 49.1 seconds. Elapsed time: 0 days 1 hours 19 minutes 21.0 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 20 11:06:23 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-13362/522447/Gau-24615.chk" ---------------------------------- C8H18OBr(-1) TS cis 2-bromoheptane ---------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0386202658,0.1294646042,0.1362484956 C,0,0.0706395894,-0.2942869836,1.6058700053 C,0,1.5044647769,-0.2469622877,2.1446611838 H,0,1.5496322188,-0.5529222667,3.1965616158 H,0,2.1629774007,-0.9145797541,1.5747553085 H,0,1.920253964,0.7659518672,2.0734455446 H,0,-0.5718041218,0.354156457,2.2190037469 H,0,-0.328937403,-1.3125243931,1.7197243348 C,0,-1.4667133162,0.0628672745,-0.4202899013 H,0,-1.8565941446,-0.963478091,-0.3317391203 H,0,-2.1172251931,0.6952917262,0.2005327845 C,0,-1.5406702255,0.5127585088,-1.8810596579 C,0,-2.831259706,0.5261638232,-2.5363411873 C,0,-3.9667160702,1.2859897637,-1.897637249 H,0,-4.8725098881,1.2611808749,-2.5079128672 H,0,-4.2059282065,0.9091227338,-0.8997949148 H,0,-3.630076389,2.3277723078,-1.7914947699 H,0,-2.7842192004,0.6385213837,-3.6167355629 H,0,-0.7872410568,-0.0036807601,-2.4890873727 H,0,0.3394265057,1.1542967755,0.0145935571 H,0,0.6168391568,-0.5126510225,-0.4723565301 H,0,-1.2341616364,1.7115732859,-1.8588798335 O,0,-0.8961868687,3.1223173435,-1.741901805 C,0,-0.7906914022,3.5282014861,-3.0472788909 H,0,-1.3625863172,4.45954508,-3.2792588364 H,0,0.2544959639,3.7418872003,-3.3878930469 H,0,-1.1765696964,2.7761991262,-3.7852964565 Br,0,-3.7119855943,-1.6415551272,-2.6912127086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5342 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1011 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5324 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0964 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) 1.1015 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0993 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5303 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4475 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.2376 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5082 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(13,28) 2.3449 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.1 calculate D2E/DX2 analytically ! ! R23 R(16,28) 3.1558 calculate D2E/DX2 analytically ! ! R24 R(17,27) 3.1931 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.4554 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.3711 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.1173 calculate D2E/DX2 analytically ! ! R28 R(24,26) 1.1199 calculate D2E/DX2 analytically ! ! R29 R(24,27) 1.1221 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.704 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.8314 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.037 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 108.6937 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.1663 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.131 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2723 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.2572 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.2203 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4141 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.3992 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.0212 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5454 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.106 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.115 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.684 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7138 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4894 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.9244 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.7226 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.2419 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3312 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4862 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9591 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.5522 calculate D2E/DX2 analytically ! ! A26 A(9,12,19) 110.9404 calculate D2E/DX2 analytically ! ! A27 A(9,12,22) 104.8156 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 111.4512 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 102.7071 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 107.2044 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 118.9613 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.3454 calculate D2E/DX2 analytically ! ! A33 A(12,13,28) 110.868 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 113.6621 calculate D2E/DX2 analytically ! ! A35 A(14,13,28) 102.1772 calculate D2E/DX2 analytically ! ! A36 A(18,13,28) 92.6453 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 112.099 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 112.1877 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 106.7153 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 108.7024 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 109.2179 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.783 calculate D2E/DX2 analytically ! ! A43 A(14,16,28) 74.111 calculate D2E/DX2 analytically ! ! A44 A(14,17,27) 107.9336 calculate D2E/DX2 analytically ! ! A45 A(12,22,23) 176.313 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 103.1968 calculate D2E/DX2 analytically ! ! A47 A(23,24,25) 113.8952 calculate D2E/DX2 analytically ! ! A48 A(23,24,26) 114.7007 calculate D2E/DX2 analytically ! ! A49 A(23,24,27) 113.6621 calculate D2E/DX2 analytically ! ! A50 A(25,24,26) 104.8046 calculate D2E/DX2 analytically ! ! A51 A(25,24,27) 104.2449 calculate D2E/DX2 analytically ! ! A52 A(26,24,27) 104.406 calculate D2E/DX2 analytically ! ! A53 A(17,27,24) 87.0005 calculate D2E/DX2 analytically ! ! A54 A(13,28,16) 43.4583 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.0163 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.7392 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 56.8177 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -58.948 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) 63.2965 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 178.8533 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 56.9568 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 179.2013 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -65.2419 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -58.7692 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 57.2489 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 179.119 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) 178.5674 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -65.4145 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 56.4556 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) 63.2187 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 179.2368 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) -58.8931 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.8854 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -59.9511 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 59.6779 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.7283 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.8918 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -62.4792 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -58.0157 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 62.1478 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.2232 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,13) -178.9243 calculate D2E/DX2 analytically ! ! D29 D(1,9,12,19) 50.231 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,22) -65.1609 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 58.7151 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,19) -72.1297 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,22) 172.4784 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -57.7619 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,19) 171.3933 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,22) 56.0014 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) 54.0494 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,18) -167.0226 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,28) -63.9193 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) -175.3359 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) -36.4079 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,28) 66.6954 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) -60.8559 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,18) 78.0721 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,28) -178.8246 calculate D2E/DX2 analytically ! ! D46 D(9,12,22,23) -20.7121 calculate D2E/DX2 analytically ! ! D47 D(13,12,22,23) 103.7911 calculate D2E/DX2 analytically ! ! D48 D(19,12,22,23) -138.6752 calculate D2E/DX2 analytically ! ! D49 D(12,13,14,15) 177.2873 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,16) -60.0731 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,17) 57.7579 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,15) 38.0953 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,16) 160.7349 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -81.434 calculate D2E/DX2 analytically ! ! D55 D(28,13,14,15) -60.306 calculate D2E/DX2 analytically ! ! D56 D(28,13,14,16) 62.3336 calculate D2E/DX2 analytically ! ! D57 D(28,13,14,17) -179.8353 calculate D2E/DX2 analytically ! ! D58 D(12,13,28,16) 103.3707 calculate D2E/DX2 analytically ! ! D59 D(14,13,28,16) -24.3929 calculate D2E/DX2 analytically ! ! D60 D(18,13,28,16) -139.29 calculate D2E/DX2 analytically ! ! D61 D(13,14,16,28) -41.9777 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,28) 82.5642 calculate D2E/DX2 analytically ! ! D63 D(17,14,16,28) -159.1722 calculate D2E/DX2 analytically ! ! D64 D(13,14,17,27) 19.1608 calculate D2E/DX2 analytically ! ! D65 D(15,14,17,27) -102.2164 calculate D2E/DX2 analytically ! ! D66 D(16,14,17,27) 139.8518 calculate D2E/DX2 analytically ! ! D67 D(14,16,28,13) 35.3869 calculate D2E/DX2 analytically ! ! D68 D(14,17,27,24) -149.6098 calculate D2E/DX2 analytically ! ! D69 D(12,22,23,24) -166.6991 calculate D2E/DX2 analytically ! ! D70 D(22,23,24,25) 130.6607 calculate D2E/DX2 analytically ! ! D71 D(22,23,24,26) -108.5817 calculate D2E/DX2 analytically ! ! D72 D(22,23,24,27) 11.4535 calculate D2E/DX2 analytically ! ! D73 D(23,24,27,17) 42.5181 calculate D2E/DX2 analytically ! ! D74 D(25,24,27,17) -82.0592 calculate D2E/DX2 analytically ! ! D75 D(26,24,27,17) 168.2223 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 -0.038620 0.129465 0.136248 2 6 0 0.070640 -0.294287 1.605870 3 6 0 1.504465 -0.246962 2.144661 4 1 0 1.549632 -0.552922 3.196562 5 1 0 2.162977 -0.914580 1.574755 6 1 0 1.920254 0.765952 2.073446 7 1 0 -0.571804 0.354156 2.219004 8 1 0 -0.328937 -1.312524 1.719724 9 6 0 -1.466713 0.062867 -0.420290 10 1 0 -1.856594 -0.963478 -0.331739 11 1 0 -2.117225 0.695292 0.200533 12 6 0 -1.540670 0.512759 -1.881060 13 6 0 -2.831260 0.526164 -2.536341 14 6 0 -3.966716 1.285990 -1.897637 15 1 0 -4.872510 1.261181 -2.507913 16 1 0 -4.205928 0.909123 -0.899795 17 1 0 -3.630076 2.327772 -1.791495 18 1 0 -2.784219 0.638521 -3.616736 19 1 0 -0.787241 -0.003681 -2.489087 20 1 0 0.339427 1.154297 0.014594 21 1 0 0.616839 -0.512651 -0.472357 22 1 0 -1.234162 1.711573 -1.858880 23 8 0 -0.896187 3.122317 -1.741902 24 6 0 -0.790691 3.528201 -3.047279 25 1 0 -1.362586 4.459545 -3.279259 26 1 0 0.254496 3.741887 -3.387893 27 1 0 -1.176570 2.776199 -3.785296 28 35 0 -3.711986 -1.641555 -2.691213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533392 0.000000 3 C 2.560572 1.532446 0.000000 4 H 3.514785 2.187375 1.096424 0.000000 5 H 2.829552 2.182569 1.097335 1.771227 0.000000 6 H 2.827550 2.182615 1.097245 1.771491 1.769687 7 H 2.161629 1.099612 2.162814 2.505774 3.082820 8 H 2.161252 1.099742 2.162720 2.507403 2.527650 9 C 1.534151 2.568334 3.937368 4.749648 4.255615 10 H 2.172226 2.813605 4.235879 4.921366 4.449052 11 H 2.155201 2.782264 4.217122 4.896945 4.774967 12 C 2.544131 3.925089 5.104552 6.038864 5.262790 13 C 3.885736 5.123678 6.427131 7.295397 6.627161 14 C 4.572109 5.574233 6.973087 7.730625 7.380593 15 H 5.624843 6.616450 8.036588 8.779289 8.420225 16 H 4.364368 5.100547 6.573723 7.214166 7.071934 17 H 4.631124 5.666796 6.963196 7.746515 7.443384 18 H 4.677857 6.024613 7.236752 8.162281 7.337469 19 H 2.733231 4.193935 5.175203 6.171649 5.103758 20 H 1.099091 2.168594 2.803218 3.808427 3.168547 21 H 1.101063 2.159871 2.776194 3.785853 2.596682 22 H 2.812992 4.210757 5.231088 6.199592 5.497916 23 O 3.635937 4.880114 5.676314 6.624035 6.054357 24 C 4.717189 6.083182 6.817319 7.817815 7.058730 25 H 5.671699 6.965453 7.732406 8.691496 8.054332 26 H 5.055204 6.423564 6.934154 7.967296 7.067734 27 H 4.866071 6.328356 7.175782 8.201315 7.314682 28 Br 4.962324 5.881182 7.248581 7.970924 7.296723 6 7 8 9 10 6 H 0.000000 7 H 2.530043 0.000000 8 H 3.082863 1.756727 0.000000 9 C 4.264340 2.802068 2.786736 0.000000 10 H 4.800044 3.145335 2.581486 1.101469 0.000000 11 H 4.451296 2.564941 3.088243 1.099339 1.761465 12 C 5.261199 4.215967 4.214926 1.530268 2.163210 13 C 6.624539 5.267640 5.268442 2.560137 2.833598 14 C 7.120137 5.416685 5.750740 3.150968 3.459011 15 H 8.208272 6.454650 6.718700 4.170561 4.333658 16 H 6.811077 4.820970 5.179638 2.906780 3.057563 17 H 6.941413 5.415929 6.039697 3.419084 4.013534 18 H 7.384204 6.247519 6.189733 3.504920 3.770689 19 H 5.360930 4.726583 4.431389 2.178539 2.592080 20 H 2.624633 2.515947 3.072359 2.154642 3.070411 21 H 3.132862 3.067189 2.517838 2.162203 2.518113 22 H 5.129105 4.348613 4.771897 2.200421 3.142528 23 O 5.295439 4.843213 5.654419 3.381182 4.427716 24 C 6.418806 6.152740 6.809564 4.400752 5.355884 25 H 7.284992 6.907275 7.705521 5.245505 6.192019 26 H 6.438723 6.602786 7.209385 5.030350 5.994768 27 H 6.925046 6.502588 6.909515 4.332392 5.135628 28 Br 7.760166 6.160668 5.568630 3.619861 3.077236 11 12 13 14 15 11 H 0.000000 12 C 2.167663 0.000000 13 C 2.833536 1.447479 0.000000 14 C 2.858646 2.546342 1.508158 0.000000 15 H 3.904805 3.471921 2.169737 1.092481 0.000000 16 H 2.370469 2.867679 2.171326 1.093133 1.776040 17 H 2.986953 2.769100 2.106822 1.099956 1.787320 18 H 3.875518 2.138878 1.087239 2.184677 2.445026 19 H 3.080824 1.097298 2.112103 3.481684 4.276640 20 H 2.506072 2.745876 4.117653 4.713474 5.791264 21 H 3.063823 2.773221 4.150729 5.125965 6.117428 22 H 2.460449 1.237577 2.101160 2.765769 3.723127 23 O 3.339826 2.691565 3.334015 3.581131 4.456652 24 C 4.509252 3.318950 3.665680 4.054173 4.700164 25 H 5.181509 4.190919 4.263850 4.331492 4.810829 26 H 5.271016 3.990043 4.537390 5.105970 5.763199 27 H 4.593674 2.980243 3.059501 3.683599 4.193681 28 Br 4.045529 3.164179 2.344924 3.043874 3.131500 16 17 18 19 20 16 H 0.000000 17 H 1.771807 0.000000 18 H 3.078352 2.626889 0.000000 19 H 3.878980 3.742195 2.381583 0.000000 20 H 4.642894 4.516188 4.817649 2.979716 0.000000 21 H 5.046110 5.276781 4.772789 2.509521 1.758634 22 H 3.224154 2.474803 2.577630 1.881222 2.509311 23 O 4.069614 2.847440 3.639905 3.215901 2.912923 24 C 4.809896 3.328683 3.556499 3.575721 4.035796 25 H 5.133414 3.449552 4.090862 4.569002 4.966989 26 H 5.840426 4.431491 4.349372 3.990282 4.275483 27 H 4.581387 3.193122 2.680040 3.091839 4.400906 28 Br 3.155806 4.070843 2.629846 3.358216 5.617127 21 22 23 24 25 21 H 0.000000 22 H 3.208711 0.000000 23 O 4.136906 1.455373 0.000000 24 C 4.993982 2.215648 1.371087 0.000000 25 H 6.043142 3.096017 2.090257 1.117264 0.000000 26 H 5.170371 2.945532 2.101720 1.119864 1.772509 27 H 5.000842 2.201778 2.091381 1.122087 1.767577 28 Br 4.993643 4.251571 5.614659 5.948708 6.564214 26 27 28 26 H 0.000000 27 H 1.771562 0.000000 28 Br 6.723079 5.209789 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 -2.357124 -0.635036 0.270589 2 6 0 -3.237030 -1.664690 -0.448346 3 6 0 -4.638611 -1.792053 0.158070 4 1 0 -5.243420 -2.533049 -0.377911 5 1 0 -4.587543 -2.101196 1.209720 6 1 0 -5.173657 -0.834804 0.121366 7 1 0 -3.321612 -1.391190 -1.510038 8 1 0 -2.738981 -2.644938 -0.426182 9 6 0 -0.943507 -0.516676 -0.313617 10 1 0 -0.434651 -1.492383 -0.265711 11 1 0 -1.022612 -0.261321 -1.379958 12 6 0 -0.102114 0.534123 0.414119 13 6 0 1.250255 0.774875 -0.042311 14 6 0 1.481947 1.112015 -1.493929 15 1 0 2.533886 1.317596 -1.705293 16 1 0 1.138905 0.317734 -2.162047 17 1 0 0.886935 2.011897 -1.708587 18 1 0 1.857365 1.360227 0.643888 19 1 0 -0.137948 0.381761 1.500197 20 1 0 -2.836282 0.353522 0.236509 21 1 0 -2.286634 -0.904261 1.335901 22 1 0 -0.665205 1.610296 0.176679 23 8 0 -1.367673 2.834993 -0.176540 24 6 0 -0.742916 3.785955 0.588462 25 1 0 -0.430117 4.693207 0.016335 26 1 0 -1.356852 4.180803 1.437741 27 1 0 0.202999 3.424773 1.072067 28 35 0 2.579754 -1.135991 0.239984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742511 0.4025119 0.2848263 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 784.4782975057 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= 7.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522447/Gau-24615.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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 846 165. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1685 1179. Error on total polarization charges = 0.01229 SCF Done: E(RB3LYP) = -2962.69826853 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 0.19701638D+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=218439537. 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= 1.97D+02 1.10D+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= 3.45D+01 1.03D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.16D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-03 4.40D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.20D-06 1.25D-04. 37 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.86D-10 2.82D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.90D-13 7.98D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.77D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 87 vectors. Isotropic polarizability for W= 0.000000 174.34 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 -- -482.83656 -61.79868 -56.31818 -56.31621 -56.31617 Alpha occ. eigenvalues -- -19.02649 -10.22495 -10.17886 -10.17213 -10.17019 Alpha occ. eigenvalues -- -10.16610 -10.16392 -10.16324 -10.14514 -8.50899 Alpha occ. eigenvalues -- -6.45852 -6.45232 -6.45229 -2.57488 -2.57320 Alpha occ. eigenvalues -- -2.57318 -2.56825 -2.56825 -0.88657 -0.79940 Alpha occ. eigenvalues -- -0.77370 -0.72129 -0.67907 -0.66502 -0.60992 Alpha occ. eigenvalues -- -0.59696 -0.56561 -0.52885 -0.46409 -0.45059 Alpha occ. eigenvalues -- -0.43152 -0.41249 -0.40345 -0.39534 -0.38833 Alpha occ. eigenvalues -- -0.37600 -0.37169 -0.35699 -0.35186 -0.33576 Alpha occ. eigenvalues -- -0.32912 -0.31589 -0.31158 -0.30367 -0.29456 Alpha occ. eigenvalues -- -0.26046 -0.23660 -0.23596 -0.17081 -0.16048 Alpha virt. eigenvalues -- -0.01479 0.10256 0.10433 0.12257 0.13209 Alpha virt. eigenvalues -- 0.14760 0.15406 0.15495 0.17587 0.18311 Alpha virt. eigenvalues -- 0.18589 0.18778 0.19746 0.20173 0.20609 Alpha virt. eigenvalues -- 0.21049 0.21406 0.23142 0.23703 0.24522 Alpha virt. eigenvalues -- 0.25333 0.26185 0.28112 0.30665 0.31538 Alpha virt. eigenvalues -- 0.33391 0.35757 0.44902 0.47526 0.48918 Alpha virt. eigenvalues -- 0.50015 0.50535 0.51468 0.52779 0.54045 Alpha virt. eigenvalues -- 0.54304 0.55855 0.56148 0.56729 0.58388 Alpha virt. eigenvalues -- 0.59719 0.61293 0.61740 0.62474 0.63078 Alpha virt. eigenvalues -- 0.66431 0.68229 0.71067 0.72378 0.74139 Alpha virt. eigenvalues -- 0.75963 0.77772 0.80046 0.81510 0.81943 Alpha virt. eigenvalues -- 0.85293 0.86022 0.86620 0.88029 0.88286 Alpha virt. eigenvalues -- 0.89359 0.89927 0.90991 0.91233 0.92473 Alpha virt. eigenvalues -- 0.93657 0.94238 0.94994 0.96270 0.96677 Alpha virt. eigenvalues -- 0.97958 0.98463 0.99148 1.01038 1.03358 Alpha virt. eigenvalues -- 1.05250 1.08795 1.09129 1.14778 1.19383 Alpha virt. eigenvalues -- 1.23559 1.27843 1.36492 1.41096 1.43761 Alpha virt. eigenvalues -- 1.46858 1.47858 1.50059 1.51297 1.55010 Alpha virt. eigenvalues -- 1.57962 1.59089 1.63409 1.66940 1.70645 Alpha virt. eigenvalues -- 1.70881 1.77923 1.81175 1.86067 1.86486 Alpha virt. eigenvalues -- 1.87504 1.91581 1.91776 1.94271 1.96524 Alpha virt. eigenvalues -- 1.98272 2.01075 2.03064 2.05348 2.09232 Alpha virt. eigenvalues -- 2.13809 2.15392 2.17183 2.19052 2.19457 Alpha virt. eigenvalues -- 2.22189 2.24460 2.27418 2.28581 2.30976 Alpha virt. eigenvalues -- 2.32914 2.36145 2.41396 2.42744 2.48336 Alpha virt. eigenvalues -- 2.49865 2.52023 2.52884 2.59196 2.64608 Alpha virt. eigenvalues -- 2.67404 2.72465 2.83434 2.87222 2.89156 Alpha virt. eigenvalues -- 3.93685 4.14510 4.20668 4.25806 4.28483 Alpha virt. eigenvalues -- 4.39500 4.44108 4.50191 4.62545 8.68798 Alpha virt. eigenvalues -- 73.14882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002485 0.383490 -0.042328 0.004003 -0.004391 -0.003801 2 C 0.383490 4.961543 0.369900 -0.027091 -0.034703 -0.034813 3 C -0.042328 0.369900 5.075172 0.370707 0.377103 0.377043 4 H 0.004003 -0.027091 0.370707 0.581075 -0.031557 -0.031522 5 H -0.004391 -0.034703 0.377103 -0.031557 0.580026 -0.032899 6 H -0.003801 -0.034813 0.377043 -0.031522 -0.032899 0.579241 7 H -0.039801 0.375752 -0.038766 -0.002679 0.005291 -0.004535 8 H -0.040196 0.374778 -0.038984 -0.002670 -0.004558 0.005327 9 C 0.381404 -0.037355 0.003564 -0.000129 0.000028 0.000035 10 H -0.040954 -0.003192 0.000012 0.000002 0.000003 0.000006 11 H -0.037904 -0.003747 0.000035 0.000002 0.000007 0.000003 12 C -0.035726 0.003245 -0.000108 0.000001 0.000000 0.000001 13 C 0.004032 -0.000123 0.000001 -0.000000 0.000000 -0.000000 14 C 0.000125 0.000001 0.000000 0.000000 -0.000000 0.000000 15 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000085 0.000005 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000001 -0.000001 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000120 0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H -0.004508 0.000049 0.000001 0.000000 -0.000002 0.000001 20 H 0.358539 -0.037922 -0.002655 -0.000031 -0.000394 0.004520 21 H 0.370090 -0.041450 -0.003095 -0.000026 0.005019 -0.000415 22 H -0.001857 0.000052 -0.000000 0.000000 0.000000 -0.000003 23 O -0.002637 0.000008 0.000000 0.000000 -0.000000 -0.000001 24 C 0.000146 -0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000005 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000037 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 H -0.000051 0.000000 -0.000000 0.000000 0.000000 -0.000000 28 Br 0.000045 0.000003 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.039801 -0.040196 0.381404 -0.040954 -0.037904 -0.035726 2 C 0.375752 0.374778 -0.037355 -0.003192 -0.003747 0.003245 3 C -0.038766 -0.038984 0.003564 0.000012 0.000035 -0.000108 4 H -0.002679 -0.002670 -0.000129 0.000002 0.000002 0.000001 5 H 0.005291 -0.004558 0.000028 0.000003 0.000007 0.000000 6 H -0.004535 0.005327 0.000035 0.000006 0.000003 0.000001 7 H 0.615522 -0.040781 -0.003512 -0.000468 0.005307 0.000035 8 H -0.040781 0.617726 -0.002677 0.005226 -0.000546 0.000022 9 C -0.003512 -0.002677 4.993113 0.370133 0.366611 0.368618 10 H -0.000468 0.005226 0.370133 0.621334 -0.042903 -0.043991 11 H 0.005307 -0.000546 0.366611 -0.042903 0.625641 -0.037444 12 C 0.000035 0.000022 0.368618 -0.043991 -0.037444 5.333293 13 C 0.000003 0.000000 -0.036268 -0.007742 -0.005371 0.408959 14 C -0.000002 0.000000 -0.007243 -0.000786 0.003658 -0.052540 15 H 0.000000 0.000000 0.000090 -0.000019 -0.000035 0.004940 16 H -0.000002 0.000001 0.002921 0.001125 0.000920 -0.005079 17 H -0.000000 0.000000 -0.000579 -0.000031 0.001145 -0.003552 18 H -0.000000 -0.000000 0.004686 0.000122 -0.000115 -0.035854 19 H 0.000008 0.000004 -0.047074 -0.003259 0.006006 0.358157 20 H -0.005497 0.005736 -0.038772 0.005475 -0.005939 -0.002329 21 H 0.006099 -0.005561 -0.040733 -0.005625 0.006101 -0.003815 22 H 0.000004 -0.000004 -0.024143 0.002951 -0.004533 0.192423 23 O 0.000001 -0.000000 0.001211 -0.000075 0.001410 -0.099891 24 C 0.000000 0.000000 0.000041 -0.000005 -0.000034 0.005594 25 H 0.000000 -0.000000 -0.000004 -0.000000 -0.000001 -0.001043 26 H -0.000000 0.000000 -0.000004 0.000000 0.000006 -0.001097 27 H -0.000000 0.000000 0.000119 0.000010 -0.000027 0.016106 28 Br 0.000000 -0.000008 -0.009648 0.016907 -0.000305 -0.039649 13 14 15 16 17 18 1 C 0.004032 0.000125 -0.000003 -0.000085 -0.000001 -0.000120 2 C -0.000123 0.000001 -0.000000 0.000005 -0.000001 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 0.000003 -0.000002 0.000000 -0.000002 -0.000000 -0.000000 8 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000000 9 C -0.036268 -0.007243 0.000090 0.002921 -0.000579 0.004686 10 H -0.007742 -0.000786 -0.000019 0.001125 -0.000031 0.000122 11 H -0.005371 0.003658 -0.000035 0.000920 0.001145 -0.000115 12 C 0.408959 -0.052540 0.004940 -0.005079 -0.003552 -0.035854 13 C 4.971315 0.372433 -0.027166 -0.031395 -0.035230 0.366619 14 C 0.372433 5.154391 0.367059 0.373895 0.333299 -0.047421 15 H -0.027166 0.367059 0.557610 -0.029632 -0.024421 -0.004746 16 H -0.031395 0.373895 -0.029632 0.547138 -0.027469 0.004766 17 H -0.035230 0.333299 -0.024421 -0.027469 0.572405 -0.001037 18 H 0.366619 -0.047421 -0.004746 0.004766 -0.001037 0.572927 19 H -0.037299 0.006097 -0.000167 -0.000097 0.000218 -0.007526 20 H 0.000327 0.000013 -0.000000 0.000007 -0.000056 0.000007 21 H 0.000047 0.000004 0.000000 -0.000001 0.000000 -0.000006 22 H -0.022712 -0.004271 0.000020 -0.000183 0.002039 -0.002165 23 O -0.005760 -0.003651 0.000033 -0.000086 0.015352 -0.000546 24 C -0.000244 -0.000256 0.000002 0.000002 0.000798 -0.000046 25 H -0.000310 0.000401 -0.000015 -0.000003 -0.000961 -0.000030 26 H -0.000051 -0.000041 0.000001 -0.000000 0.000216 -0.000070 27 H 0.003986 -0.000107 0.000002 0.000036 -0.001253 0.004470 28 Br 0.115560 -0.039913 0.001556 -0.001394 0.003665 -0.026404 19 20 21 22 23 24 1 C -0.004508 0.358539 0.370090 -0.001857 -0.002637 0.000146 2 C 0.000049 -0.037922 -0.041450 0.000052 0.000008 -0.000000 3 C 0.000001 -0.002655 -0.003095 -0.000000 0.000000 0.000000 4 H 0.000000 -0.000031 -0.000026 0.000000 0.000000 0.000000 5 H -0.000002 -0.000394 0.005019 0.000000 -0.000000 0.000000 6 H 0.000001 0.004520 -0.000415 -0.000003 -0.000001 0.000000 7 H 0.000008 -0.005497 0.006099 0.000004 0.000001 0.000000 8 H 0.000004 0.005736 -0.005561 -0.000004 -0.000000 0.000000 9 C -0.047074 -0.038772 -0.040733 -0.024143 0.001211 0.000041 10 H -0.003259 0.005475 -0.005625 0.002951 -0.000075 -0.000005 11 H 0.006006 -0.005939 0.006101 -0.004533 0.001410 -0.000034 12 C 0.358157 -0.002329 -0.003815 0.192423 -0.099891 0.005594 13 C -0.037299 0.000327 0.000047 -0.022712 -0.005760 -0.000244 14 C 0.006097 0.000013 0.000004 -0.004271 -0.003651 -0.000256 15 H -0.000167 -0.000000 0.000000 0.000020 0.000033 0.000002 16 H -0.000097 0.000007 -0.000001 -0.000183 -0.000086 0.000002 17 H 0.000218 -0.000056 0.000000 0.002039 0.015352 0.000798 18 H -0.007526 0.000007 -0.000006 -0.002165 -0.000546 -0.000046 19 H 0.631323 -0.000585 0.005880 -0.018660 0.000480 0.000057 20 H -0.000585 0.616680 -0.039894 0.002158 0.009343 -0.000293 21 H 0.005880 -0.039894 0.627954 -0.000222 0.000057 -0.000002 22 H -0.018660 0.002158 -0.000222 0.492319 0.132552 -0.023680 23 O 0.000480 0.009343 0.000057 0.132552 8.514088 0.303287 24 C 0.000057 -0.000293 -0.000002 -0.023680 0.303287 4.834646 25 H -0.000023 0.000031 0.000000 0.004718 -0.049835 0.352227 26 H 0.000234 -0.000184 -0.000000 0.003111 -0.053099 0.342741 27 H -0.000407 0.000085 -0.000002 -0.025265 -0.057652 0.329688 28 Br -0.000884 -0.000008 0.000017 0.001319 -0.000055 0.000000 25 26 27 28 1 C -0.000005 0.000037 -0.000051 0.000045 2 C 0.000000 -0.000000 0.000000 0.000003 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 -0.000000 0.000000 -0.000000 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 0.000000 -0.000008 9 C -0.000004 -0.000004 0.000119 -0.009648 10 H -0.000000 0.000000 0.000010 0.016907 11 H -0.000001 0.000006 -0.000027 -0.000305 12 C -0.001043 -0.001097 0.016106 -0.039649 13 C -0.000310 -0.000051 0.003986 0.115560 14 C 0.000401 -0.000041 -0.000107 -0.039913 15 H -0.000015 0.000001 0.000002 0.001556 16 H -0.000003 -0.000000 0.000036 -0.001394 17 H -0.000961 0.000216 -0.001253 0.003665 18 H -0.000030 -0.000070 0.004470 -0.026404 19 H -0.000023 0.000234 -0.000407 -0.000884 20 H 0.000031 -0.000184 0.000085 -0.000008 21 H 0.000000 -0.000000 -0.000002 0.000017 22 H 0.004718 0.003111 -0.025265 0.001319 23 O -0.049835 -0.053099 -0.057652 -0.000055 24 C 0.352227 0.342741 0.329688 0.000000 25 H 0.777703 -0.077148 -0.062902 -0.000002 26 H -0.077148 0.802941 -0.065700 -0.000000 27 H -0.062902 -0.065700 0.810767 0.000139 28 Br -0.000002 -0.000000 0.000139 35.514999 Mulliken charges: 1 1 C -0.250031 2 C -0.248429 3 C -0.447602 4 H 0.139915 5 H 0.141027 6 H 0.141812 7 H 0.128023 8 H 0.127163 9 C -0.244432 10 H 0.125743 11 H 0.122053 12 C -0.329274 13 C -0.033612 14 C -0.455146 15 H 0.154891 16 H 0.164609 17 H 0.165456 18 H 0.172486 19 H 0.111976 20 H 0.131639 21 H 0.119579 22 H 0.294034 23 O -0.704535 24 C -0.144671 25 H 0.057201 26 H 0.048108 27 H 0.047956 28 Br -0.535938 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001187 2 C 0.006757 3 C -0.024848 9 C 0.003364 12 C 0.076736 13 C 0.138874 14 C 0.029810 23 O -0.704535 24 C 0.008594 28 Br -0.535938 APT charges: 1 1 C 0.166841 2 C 0.181961 3 C 0.118004 4 H -0.061893 5 H -0.045254 6 H -0.044594 7 H -0.079907 8 H -0.079911 9 C 0.285395 10 H -0.066178 11 H -0.072936 12 C -0.793958 13 C 1.379676 14 C -0.053108 15 H -0.015632 16 H 0.002923 17 H 0.018101 18 H -0.098256 19 H -0.002718 20 H -0.041711 21 H -0.084117 22 H 0.862735 23 O -1.489830 24 C 0.976660 25 H -0.269300 26 H -0.287905 27 H -0.177854 28 Br -1.227233 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041013 2 C 0.022142 3 C -0.033737 9 C 0.146281 12 C 0.066059 13 C 1.281420 14 C -0.047715 23 O -1.489830 24 C 0.241600 28 Br -1.227233 Electronic spatial extent (au): = 3814.6688 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2977 Y= -4.4283 Z= -0.5553 Tot= 4.6478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.4498 YY= -110.4082 ZZ= -81.5527 XY= 21.1608 XZ= -2.5933 YZ= 1.3948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3129 YY= -11.2713 ZZ= 17.5842 XY= 21.1608 XZ= -2.5933 YZ= 1.3948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.9929 YYY= -111.8245 ZZZ= 3.0299 XYY= 54.0577 XXY= -3.6942 XXZ= -4.1908 XZZ= 24.2342 YZZ= -12.9574 YYZ= 2.3714 XYZ= -0.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3018.2786 YYYY= -1972.4478 ZZZZ= -305.6512 XXXY= -19.0051 XXXZ= 16.0903 YYYX= 28.3352 YYYZ= -18.5178 ZZZX= 17.4931 ZZZY= -17.6305 XXYY= -825.6378 XXZZ= -526.0447 YYZZ= -345.3762 XXYZ= 3.4411 YYXZ= 1.2085 ZZXY= -21.3627 N-N= 7.844782975057D+02 E-N=-8.628081636389D+03 KE= 2.943174808411D+03 Exact polarizability: 196.890 -50.446 198.073 -0.940 -0.331 128.050 Approx polarizability: 221.575 -67.818 216.618 5.663 -4.351 143.222 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 --- -499.9698 -13.1922 -0.0107 0.0099 0.0105 5.8811 Low frequencies --- 10.6328 33.0375 58.5048 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 302.7656907 488.4638519 56.8502447 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 -- -499.9692 32.3626 57.3528 Red. masses -- 2.6248 4.0477 2.9811 Frc consts -- 0.3866 0.0025 0.0058 IR Inten -- 4634.6861 1.0430 4.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.03 0.02 -0.05 -0.02 0.03 2 6 -0.00 0.00 -0.00 -0.08 0.07 0.02 0.02 -0.08 0.03 3 6 -0.00 0.00 0.00 -0.14 0.26 -0.09 -0.05 -0.01 -0.11 4 1 -0.00 0.00 -0.00 -0.18 0.29 -0.08 0.01 -0.07 -0.10 5 1 0.00 0.00 -0.00 -0.26 0.33 -0.06 -0.17 0.10 -0.07 6 1 -0.00 0.00 0.00 -0.04 0.31 -0.20 -0.04 -0.02 -0.28 7 1 -0.00 0.00 -0.00 0.03 0.01 -0.01 0.14 -0.19 -0.00 8 1 -0.00 -0.00 -0.00 -0.19 0.02 0.12 0.01 -0.09 0.18 9 6 0.02 -0.06 0.00 0.00 -0.10 0.08 -0.01 -0.04 0.11 10 1 -0.03 -0.08 -0.04 -0.05 -0.13 0.19 -0.02 -0.04 0.18 11 1 0.03 0.01 0.02 0.07 -0.19 0.06 0.05 -0.08 0.10 12 6 0.03 -0.10 0.05 0.02 -0.08 0.03 -0.04 -0.03 0.12 13 6 0.19 -0.18 0.00 -0.00 -0.05 -0.01 -0.05 0.02 0.11 14 6 0.01 -0.01 0.01 -0.05 -0.07 -0.02 -0.07 0.11 0.13 15 1 -0.02 0.09 -0.07 -0.07 -0.03 -0.05 -0.09 0.17 0.13 16 1 -0.00 0.03 -0.02 -0.04 -0.10 -0.00 -0.04 0.13 0.09 17 1 -0.10 -0.04 0.18 -0.10 -0.10 -0.03 -0.13 0.09 0.19 18 1 0.08 -0.05 -0.02 -0.01 -0.01 -0.04 -0.04 -0.02 0.14 19 1 0.14 -0.28 0.03 0.04 -0.05 0.04 -0.03 -0.03 0.12 20 1 0.04 0.01 -0.01 0.05 0.07 -0.06 -0.06 -0.03 -0.07 21 1 -0.00 -0.01 0.00 -0.11 0.08 0.03 -0.12 0.05 0.05 22 1 0.37 -0.64 0.32 -0.01 -0.10 0.02 -0.04 -0.03 0.10 23 8 -0.08 0.16 -0.04 -0.06 -0.13 0.00 0.03 -0.02 0.00 24 6 -0.02 -0.00 -0.02 -0.14 -0.10 0.02 0.17 0.02 -0.16 25 1 0.11 0.08 0.10 -0.17 -0.08 0.04 0.20 -0.07 -0.29 26 1 0.06 0.06 0.06 -0.18 -0.14 0.01 0.27 0.17 -0.16 27 1 -0.01 -0.05 0.02 -0.13 -0.05 0.05 0.18 0.00 -0.19 28 35 -0.03 0.03 -0.00 0.10 0.03 -0.01 0.00 0.01 -0.04 4 5 6 A A A Frequencies -- 60.0054 69.1403 94.9358 Red. masses -- 4.2744 1.8222 2.9816 Frc consts -- 0.0091 0.0051 0.0158 IR Inten -- 7.3921 0.4535 6.8150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.03 0.01 -0.05 0.03 -0.06 0.04 -0.13 2 6 -0.10 -0.04 -0.04 -0.08 0.12 -0.09 -0.09 -0.05 0.03 3 6 -0.08 -0.06 -0.01 -0.01 -0.01 0.06 -0.04 0.01 0.16 4 1 -0.10 -0.04 -0.02 -0.09 0.14 -0.05 -0.08 -0.07 0.31 5 1 -0.06 -0.10 -0.02 0.13 -0.28 -0.03 0.05 0.15 0.20 6 1 -0.08 -0.06 0.04 0.01 0.01 0.38 -0.06 -0.00 0.08 7 1 -0.13 -0.00 -0.03 -0.22 0.37 -0.02 -0.17 -0.17 0.01 8 1 -0.10 -0.04 -0.09 -0.09 0.11 -0.38 -0.08 -0.04 0.11 9 6 -0.09 -0.06 -0.06 -0.02 0.01 -0.04 -0.05 -0.02 -0.12 10 1 -0.09 -0.06 -0.08 -0.01 0.01 -0.16 -0.09 -0.04 -0.12 11 1 -0.11 -0.05 -0.06 -0.08 0.12 -0.01 -0.01 0.00 -0.12 12 6 -0.07 -0.06 -0.07 -0.01 -0.04 0.03 -0.06 -0.06 -0.05 13 6 -0.08 -0.04 -0.10 -0.01 -0.01 0.05 -0.02 -0.02 0.07 14 6 -0.11 -0.11 -0.12 -0.00 0.03 0.06 0.08 0.13 0.12 15 1 -0.12 -0.09 -0.15 -0.01 0.07 0.07 0.09 0.17 0.22 16 1 -0.10 -0.17 -0.07 0.03 0.03 0.04 0.14 0.20 0.02 17 1 -0.15 -0.15 -0.16 -0.04 0.01 0.07 0.08 0.14 0.18 18 1 -0.11 0.03 -0.14 -0.02 -0.03 0.07 -0.09 -0.07 0.17 19 1 -0.05 -0.05 -0.07 -0.02 -0.09 0.02 -0.13 -0.10 -0.05 20 1 -0.07 -0.06 0.01 0.04 -0.03 0.24 -0.06 0.04 -0.23 21 1 -0.05 -0.10 -0.04 0.07 -0.25 -0.02 -0.05 0.17 -0.09 22 1 -0.04 -0.03 -0.04 -0.01 -0.04 0.06 -0.01 -0.04 -0.06 23 8 0.10 0.08 0.07 -0.05 -0.06 0.01 0.09 -0.00 -0.13 24 6 0.27 -0.06 0.09 0.02 0.00 -0.11 -0.01 -0.08 0.04 25 1 0.34 -0.06 0.13 -0.00 -0.05 -0.22 0.15 -0.06 0.15 26 1 0.39 -0.05 0.17 0.08 0.09 -0.11 -0.15 -0.09 -0.06 27 1 0.27 -0.21 -0.01 0.04 0.03 -0.14 -0.12 -0.15 0.20 28 35 0.04 0.08 0.04 0.03 0.00 0.00 0.03 0.01 -0.01 7 8 9 A A A Frequencies -- 110.0311 123.7929 140.2480 Red. masses -- 2.8661 3.1576 2.3387 Frc consts -- 0.0204 0.0285 0.0271 IR Inten -- 10.8258 13.1041 5.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.06 -0.13 0.18 -0.12 0.02 -0.13 0.08 2 6 -0.02 0.08 -0.04 -0.03 0.02 -0.01 -0.01 -0.09 0.05 3 6 -0.00 -0.13 -0.04 -0.00 -0.11 0.02 -0.07 0.05 -0.05 4 1 0.04 -0.08 -0.17 0.10 -0.27 0.12 -0.07 0.04 -0.03 5 1 0.04 -0.32 -0.10 0.06 0.02 0.06 -0.18 0.14 -0.01 6 1 -0.08 -0.16 0.15 -0.15 -0.20 -0.08 0.00 0.08 -0.18 7 1 -0.06 0.21 -0.01 -0.08 -0.10 -0.04 0.08 -0.12 0.04 8 1 0.05 0.11 -0.18 0.09 0.08 0.08 -0.08 -0.13 0.11 9 6 -0.03 -0.00 0.13 -0.07 0.07 -0.02 -0.07 0.07 -0.10 10 1 -0.06 -0.01 0.22 -0.17 0.02 0.02 0.00 0.10 -0.36 11 1 0.02 -0.07 0.11 0.02 0.07 -0.03 -0.24 0.28 -0.04 12 6 -0.01 0.02 0.08 -0.01 -0.01 0.02 -0.03 -0.01 -0.01 13 6 -0.02 -0.02 0.02 0.01 -0.05 0.01 -0.02 -0.02 0.00 14 6 -0.09 -0.06 0.00 -0.01 -0.07 0.00 -0.01 -0.01 0.01 15 1 -0.10 -0.07 -0.05 -0.02 -0.05 -0.01 -0.01 -0.01 0.01 16 1 -0.12 -0.07 0.04 0.01 -0.09 0.02 -0.02 -0.01 0.00 17 1 -0.10 -0.06 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.02 18 1 0.01 -0.00 -0.02 0.02 -0.06 -0.00 -0.02 -0.04 0.02 19 1 0.01 0.08 0.09 0.00 -0.06 0.01 -0.04 -0.08 -0.03 20 1 -0.04 0.06 0.04 -0.13 0.17 -0.32 -0.06 -0.16 0.27 21 1 -0.14 0.02 0.06 -0.21 0.36 -0.07 0.18 -0.27 0.03 22 1 0.05 0.04 -0.00 0.04 -0.01 0.11 0.03 0.03 0.06 23 8 0.17 0.06 -0.15 -0.10 0.03 0.13 0.03 0.08 0.01 24 6 -0.08 0.05 0.06 -0.04 0.13 -0.05 -0.07 0.16 -0.00 25 1 0.11 0.05 0.17 -0.22 0.13 -0.16 0.05 0.09 -0.06 26 1 -0.35 0.05 -0.14 0.09 0.14 0.05 -0.19 0.27 -0.15 27 1 -0.24 0.04 0.37 0.09 0.25 -0.20 -0.15 0.20 0.19 28 35 0.03 -0.01 -0.02 0.07 -0.03 0.00 0.04 -0.02 0.00 10 11 12 A A A Frequencies -- 156.5023 189.1537 199.7169 Red. masses -- 1.1806 2.8080 2.7892 Frc consts -- 0.0170 0.0592 0.0655 IR Inten -- 2.4739 9.6040 11.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.03 0.04 -0.04 -0.05 0.06 0.13 2 6 0.01 0.01 -0.01 0.05 0.01 -0.01 -0.00 0.05 0.08 3 6 0.02 0.00 0.01 0.06 0.03 0.01 -0.06 -0.08 -0.08 4 1 0.03 -0.02 0.03 0.10 -0.09 0.14 0.11 -0.19 -0.13 5 1 0.04 0.04 0.02 0.09 0.21 0.06 -0.17 -0.02 -0.06 6 1 0.00 -0.01 -0.02 0.01 -0.01 -0.14 -0.18 -0.15 -0.21 7 1 0.01 -0.01 -0.01 0.04 -0.04 -0.02 0.08 0.06 0.08 8 1 0.03 0.02 0.01 0.07 0.02 0.04 0.05 0.08 0.10 9 6 0.01 0.01 -0.01 -0.00 0.11 -0.09 -0.11 0.14 -0.01 10 1 -0.01 0.00 -0.01 -0.05 0.07 -0.34 -0.13 0.11 -0.21 11 1 0.03 0.01 -0.01 -0.05 0.35 -0.02 -0.24 0.28 0.03 12 6 0.02 -0.00 0.00 0.06 -0.08 0.09 0.01 0.04 -0.01 13 6 0.01 -0.01 -0.01 0.02 -0.06 0.04 0.05 -0.05 0.03 14 6 -0.00 -0.02 -0.02 -0.14 -0.06 0.00 0.16 -0.08 0.04 15 1 -0.00 -0.03 -0.03 -0.19 0.14 -0.08 0.20 -0.21 0.10 16 1 -0.01 -0.03 -0.01 -0.03 -0.15 0.06 0.11 -0.06 0.03 17 1 0.00 -0.02 -0.02 -0.33 -0.19 0.02 0.29 -0.01 -0.03 18 1 0.01 0.01 -0.02 0.04 -0.02 -0.02 0.03 -0.05 0.05 19 1 0.03 -0.02 -0.00 0.08 -0.23 0.07 -0.02 0.04 -0.01 20 1 0.01 0.03 -0.05 -0.01 0.03 -0.01 -0.10 0.04 0.23 21 1 -0.01 0.06 -0.02 0.08 0.03 -0.05 0.05 -0.01 0.11 22 1 0.00 -0.00 0.02 0.08 -0.02 0.17 0.02 0.02 -0.04 23 8 -0.03 -0.05 0.06 0.16 -0.16 0.01 -0.04 -0.06 -0.05 24 6 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 -0.14 -0.00 25 1 0.51 -0.28 -0.16 -0.26 0.05 -0.03 0.06 -0.12 0.05 26 1 -0.16 0.42 -0.34 -0.07 -0.16 0.01 0.08 -0.17 0.05 27 1 -0.27 -0.18 0.42 0.08 0.19 -0.06 0.03 -0.23 -0.06 28 35 -0.01 0.01 0.00 -0.04 0.03 0.00 0.00 0.03 -0.02 13 14 15 A A A Frequencies -- 208.9448 244.4246 252.0029 Red. masses -- 3.1751 3.1257 1.1438 Frc consts -- 0.0817 0.1100 0.0428 IR Inten -- 9.3242 3.7220 0.4139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 -0.03 0.05 0.07 0.02 -0.04 0.02 2 6 -0.06 -0.04 -0.02 -0.04 0.04 0.07 -0.03 0.05 -0.06 3 6 -0.05 -0.01 0.02 -0.08 -0.08 -0.05 0.00 -0.01 0.01 4 1 -0.12 0.08 -0.03 0.04 -0.11 -0.16 0.18 -0.40 0.36 5 1 -0.03 -0.11 -0.01 -0.17 -0.14 -0.06 0.10 0.48 0.15 6 1 0.02 0.03 0.13 -0.17 -0.13 -0.05 -0.23 -0.16 -0.41 7 1 -0.08 -0.04 -0.01 0.00 0.06 0.07 -0.09 0.15 -0.03 8 1 -0.08 -0.06 -0.03 -0.00 0.06 0.06 -0.03 0.05 -0.17 9 6 0.02 -0.10 0.04 -0.03 -0.04 0.00 0.02 -0.04 0.02 10 1 0.01 -0.10 0.16 -0.11 -0.08 0.00 0.03 -0.03 0.05 11 1 0.08 -0.21 0.00 -0.07 -0.08 -0.00 0.02 -0.07 0.02 12 6 0.00 -0.04 -0.02 0.09 -0.08 -0.08 -0.00 0.00 -0.00 13 6 0.02 -0.07 0.03 0.06 -0.01 -0.16 -0.01 0.01 -0.00 14 6 0.20 -0.12 0.04 0.02 0.24 -0.11 0.00 0.00 -0.00 15 1 0.26 -0.35 0.15 0.02 0.21 -0.13 0.02 -0.10 -0.02 16 1 0.11 -0.08 0.03 -0.10 0.42 -0.27 -0.09 0.05 -0.01 17 1 0.41 -0.01 -0.05 0.07 0.33 0.13 0.09 0.06 0.02 18 1 -0.05 -0.01 0.05 0.04 -0.04 -0.12 -0.01 0.01 -0.00 19 1 -0.02 0.01 -0.01 0.22 -0.14 -0.08 -0.00 0.03 0.00 20 1 0.01 -0.04 -0.08 0.01 0.06 0.06 0.05 -0.02 0.13 21 1 -0.07 -0.02 -0.02 -0.01 0.06 0.08 0.02 -0.16 -0.01 22 1 0.02 0.09 -0.02 0.10 -0.06 0.04 -0.01 0.00 -0.02 23 8 0.13 -0.07 0.10 0.09 -0.09 0.06 0.00 0.01 -0.00 24 6 -0.03 0.14 -0.01 -0.02 0.03 -0.02 -0.00 0.01 0.00 25 1 -0.22 0.13 -0.14 -0.11 0.02 -0.09 -0.01 0.01 -0.00 26 1 -0.10 0.13 -0.06 -0.07 0.05 -0.06 -0.00 0.01 -0.00 27 1 0.04 0.38 0.01 0.01 0.18 0.03 0.00 0.02 -0.00 28 35 -0.04 0.06 -0.03 -0.01 -0.01 0.04 -0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 266.3978 371.0662 402.2725 Red. masses -- 1.0907 3.4459 2.8589 Frc consts -- 0.0456 0.2795 0.2726 IR Inten -- 3.1484 7.6468 4.1777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 0.08 0.10 0.09 -0.14 -0.02 0.06 2 6 -0.02 0.01 0.01 0.14 0.15 0.10 0.10 -0.06 -0.11 3 6 -0.02 -0.02 -0.01 0.12 0.02 -0.05 0.18 0.10 0.01 4 1 0.03 -0.07 0.02 0.25 -0.01 -0.15 -0.04 0.15 0.20 5 1 -0.03 0.04 0.01 0.04 -0.03 -0.06 0.33 0.20 0.04 6 1 -0.07 -0.05 -0.06 0.04 -0.03 -0.06 0.34 0.18 0.03 7 1 -0.02 0.04 0.01 0.21 0.18 0.10 0.12 -0.01 -0.10 8 1 -0.02 0.01 -0.02 0.20 0.18 0.09 0.13 -0.04 -0.09 9 6 0.00 -0.02 0.02 -0.04 -0.15 -0.11 -0.17 0.04 0.12 10 1 0.01 -0.02 0.05 -0.10 -0.17 -0.01 -0.21 0.01 0.09 11 1 0.01 -0.06 0.00 -0.11 -0.27 -0.13 -0.19 0.03 0.11 12 6 0.00 0.00 -0.02 -0.14 -0.13 -0.14 -0.05 -0.02 0.01 13 6 0.00 0.02 -0.01 -0.14 -0.08 0.03 -0.05 -0.11 -0.09 14 6 0.06 0.01 -0.01 -0.04 -0.03 0.08 0.06 0.05 -0.05 15 1 -0.01 0.52 0.15 -0.03 -0.04 0.15 0.09 0.12 0.12 16 1 0.58 -0.23 0.00 -0.01 -0.01 0.03 0.17 0.14 -0.21 17 1 -0.36 -0.31 -0.19 -0.02 -0.02 0.07 0.07 0.07 0.01 18 1 -0.02 0.02 0.01 -0.23 -0.07 0.11 -0.06 -0.13 -0.07 19 1 0.01 0.02 -0.02 -0.28 -0.11 -0.14 0.05 0.01 0.02 20 1 0.01 0.00 0.04 0.19 0.15 0.08 -0.26 -0.08 0.06 21 1 0.00 -0.02 0.02 0.18 0.14 0.09 -0.23 -0.10 0.04 22 1 -0.00 0.01 -0.02 -0.11 -0.05 -0.14 0.00 -0.01 0.03 23 8 0.00 0.01 0.01 0.00 0.03 0.01 0.01 -0.02 0.00 24 6 -0.00 0.01 0.01 -0.00 0.05 0.00 -0.00 -0.01 -0.00 25 1 0.01 0.00 -0.00 -0.02 0.04 -0.02 -0.01 -0.00 -0.01 26 1 -0.02 0.03 -0.01 -0.01 0.05 -0.00 -0.00 -0.01 -0.00 27 1 -0.01 0.02 0.03 0.00 0.07 0.00 0.00 0.01 -0.00 28 35 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 481.8105 585.1708 746.5856 Red. masses -- 2.3853 2.7946 1.0714 Frc consts -- 0.3262 0.5638 0.3519 IR Inten -- 9.7484 7.1864 17.3151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.12 0.00 0.07 -0.01 0.03 -0.03 2 6 0.01 0.02 0.01 0.01 -0.03 -0.04 -0.02 0.04 -0.03 3 6 0.01 0.00 -0.00 0.05 0.01 -0.01 -0.00 0.01 -0.01 4 1 0.02 -0.00 -0.01 -0.06 0.04 0.08 0.02 -0.05 0.04 5 1 0.01 -0.01 -0.01 0.11 0.06 0.00 0.19 -0.08 -0.04 6 1 0.00 -0.00 0.00 0.12 0.06 0.00 -0.13 -0.06 0.16 7 1 0.02 0.00 0.00 0.04 0.00 -0.03 0.16 -0.39 -0.15 8 1 0.02 0.02 0.03 0.05 -0.01 -0.03 -0.01 0.05 0.44 9 6 -0.01 -0.04 -0.00 -0.11 -0.06 -0.03 -0.01 0.02 -0.01 10 1 -0.07 -0.07 -0.19 -0.22 -0.12 0.01 -0.08 -0.01 0.21 11 1 -0.00 0.19 0.05 -0.24 -0.20 -0.05 0.17 -0.14 -0.06 12 6 0.01 -0.17 0.14 0.11 -0.05 -0.15 -0.00 -0.00 0.01 13 6 -0.12 0.21 -0.04 0.17 0.21 0.10 -0.00 0.00 0.00 14 6 0.07 -0.01 -0.06 -0.02 -0.01 0.06 -0.00 -0.00 -0.00 15 1 0.14 -0.19 0.12 -0.09 -0.06 -0.31 0.00 -0.01 0.00 16 1 0.11 -0.09 0.02 -0.21 -0.22 0.41 0.00 -0.00 0.00 17 1 0.24 0.04 -0.32 -0.12 -0.10 -0.05 0.01 0.00 -0.01 18 1 -0.14 0.23 -0.04 0.03 0.28 0.17 0.00 -0.00 0.00 19 1 0.27 -0.42 0.11 0.00 -0.02 -0.15 0.01 -0.06 -0.00 20 1 0.03 0.03 -0.04 -0.16 -0.02 0.06 -0.00 0.05 0.43 21 1 -0.03 0.05 0.01 -0.15 -0.04 0.06 0.16 -0.40 -0.15 22 1 -0.06 -0.24 0.36 0.12 -0.09 -0.09 0.01 -0.02 0.04 23 8 -0.01 0.04 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 24 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.03 0.01 0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.00 26 1 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 27 1 -0.01 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 28 35 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 793.1052 859.3315 882.1015 Red. masses -- 1.1580 1.7965 1.7752 Frc consts -- 0.4291 0.7816 0.8138 IR Inten -- 77.7122 483.8517 179.0924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.00 0.07 -0.01 -0.04 -0.03 -0.09 2 6 0.02 -0.04 0.04 0.01 -0.05 -0.02 -0.01 0.04 0.07 3 6 0.01 -0.02 0.01 -0.02 -0.04 0.02 0.07 0.02 0.02 4 1 -0.03 0.08 -0.08 -0.17 0.09 0.00 0.26 0.04 -0.23 5 1 -0.26 0.07 0.05 -0.22 0.08 0.06 -0.24 -0.04 0.02 6 1 0.18 0.08 -0.18 0.21 0.09 -0.14 0.05 -0.00 -0.15 7 1 -0.21 0.19 0.11 -0.18 -0.01 0.01 -0.21 -0.01 0.07 8 1 0.11 0.01 -0.27 0.19 0.04 -0.13 0.05 0.07 0.01 9 6 -0.02 0.06 -0.04 0.04 0.02 0.03 -0.05 -0.06 -0.01 10 1 -0.07 0.06 0.42 -0.20 -0.11 -0.05 -0.14 -0.11 -0.13 11 1 0.23 -0.31 -0.15 0.17 0.14 0.04 0.06 0.12 0.03 12 6 -0.03 0.03 0.00 0.16 -0.14 -0.01 -0.07 0.01 0.09 13 6 0.00 0.01 -0.00 -0.05 -0.02 -0.02 0.06 0.01 0.08 14 6 0.00 -0.00 -0.00 -0.04 -0.02 0.05 0.03 0.04 -0.11 15 1 0.00 -0.03 -0.02 -0.01 -0.00 0.24 0.02 0.04 -0.19 16 1 -0.01 -0.02 0.03 0.06 0.06 -0.10 0.01 0.02 -0.08 17 1 0.00 -0.01 -0.03 0.04 0.04 0.07 0.02 0.03 -0.10 18 1 0.03 -0.06 0.02 -0.12 0.11 -0.07 -0.05 0.27 -0.03 19 1 0.07 -0.30 -0.04 -0.04 0.40 0.05 -0.39 0.42 0.14 20 1 -0.18 -0.06 0.17 -0.05 0.06 0.26 -0.01 -0.01 0.10 21 1 0.24 -0.08 -0.06 0.14 -0.17 -0.08 0.04 -0.19 -0.13 22 1 -0.00 -0.04 0.21 0.09 0.10 -0.37 0.10 -0.13 -0.13 23 8 0.01 -0.01 0.00 -0.05 0.02 -0.03 0.02 -0.00 0.03 24 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.01 -0.02 -0.02 25 1 -0.00 -0.01 -0.00 0.03 0.02 0.03 -0.02 0.00 -0.01 26 1 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 27 1 0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.01 0.04 0.01 28 35 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 25 26 27 A A A Frequencies -- 914.6799 923.3235 958.8317 Red. masses -- 1.7683 1.4032 1.3446 Frc consts -- 0.8717 0.7048 0.7283 IR Inten -- 540.8682 313.2732 18.6377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.08 -0.00 -0.03 -0.03 0.03 -0.03 0.02 2 6 -0.03 0.05 0.08 -0.01 0.01 0.02 0.02 -0.02 0.01 3 6 0.10 0.07 0.01 0.03 0.03 0.01 -0.02 0.04 -0.03 4 1 0.51 -0.04 -0.30 0.19 -0.03 -0.10 0.08 -0.11 0.07 5 1 -0.11 -0.14 -0.04 -0.02 -0.06 -0.02 0.26 -0.07 -0.07 6 1 -0.19 -0.10 -0.05 -0.11 -0.05 0.01 -0.26 -0.08 0.18 7 1 -0.15 -0.01 0.07 -0.03 0.00 0.02 0.23 0.19 0.05 8 1 -0.20 -0.04 0.06 -0.11 -0.04 0.01 -0.27 -0.17 -0.09 9 6 -0.03 0.00 0.02 -0.00 0.05 0.03 -0.02 0.09 -0.02 10 1 -0.05 -0.01 0.02 0.05 0.08 0.07 -0.11 0.05 0.25 11 1 -0.01 -0.03 0.00 0.02 0.01 0.01 0.19 -0.12 -0.08 12 6 0.11 -0.03 -0.01 -0.01 0.02 -0.06 0.03 -0.09 0.01 13 6 -0.02 -0.01 -0.04 -0.01 0.04 -0.07 0.00 -0.02 0.05 14 6 -0.02 0.00 0.05 -0.00 -0.08 0.08 -0.02 0.03 -0.05 15 1 -0.01 -0.05 0.07 -0.02 0.12 0.18 0.02 -0.07 0.04 16 1 -0.00 -0.05 0.10 -0.02 0.14 -0.16 0.06 -0.03 -0.03 17 1 -0.01 -0.02 -0.04 -0.04 -0.01 0.43 0.07 0.05 -0.21 18 1 0.18 -0.36 0.07 -0.31 0.58 -0.25 -0.12 0.11 0.05 19 1 0.27 -0.10 -0.02 0.09 0.05 -0.05 -0.25 0.14 0.03 20 1 -0.14 -0.14 -0.09 -0.07 -0.07 -0.06 -0.24 -0.17 -0.14 21 1 -0.10 -0.09 -0.07 -0.03 -0.01 -0.02 0.19 0.22 0.07 22 1 -0.11 0.23 -0.07 0.15 -0.18 0.11 0.18 -0.03 -0.13 23 8 -0.04 0.00 -0.04 0.03 0.00 0.03 -0.01 0.01 0.00 24 6 0.02 0.05 0.03 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 25 1 0.02 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.02 26 1 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 27 1 -0.02 -0.05 -0.02 0.01 0.03 0.02 -0.00 -0.00 0.00 28 35 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 982.7751 1016.1249 1034.8116 Red. masses -- 1.8951 1.7251 2.5410 Frc consts -- 1.0784 1.0495 1.6031 IR Inten -- 343.7472 751.3713 69.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.04 -0.07 0.00 0.04 -0.11 0.02 0.09 2 6 0.04 0.00 -0.04 -0.07 -0.00 0.02 -0.17 -0.02 0.04 3 6 -0.03 0.00 0.05 0.06 -0.01 -0.03 0.13 -0.01 -0.07 4 1 0.10 0.02 -0.12 0.00 0.02 -0.01 0.05 0.03 -0.04 5 1 -0.25 -0.05 0.05 0.07 0.04 -0.02 0.16 0.06 -0.05 6 1 -0.07 -0.02 -0.07 0.14 0.03 -0.05 0.26 0.06 -0.10 7 1 -0.14 -0.14 -0.06 -0.08 -0.03 0.02 -0.24 -0.10 0.03 8 1 0.05 0.01 0.01 -0.02 0.03 0.06 -0.15 -0.01 0.10 9 6 0.01 0.10 0.14 0.05 -0.02 -0.06 0.18 0.07 -0.01 10 1 0.14 0.16 0.04 0.18 0.06 -0.03 0.38 0.17 0.01 11 1 -0.07 0.17 0.17 0.02 -0.03 -0.05 0.19 0.06 -0.02 12 6 -0.05 -0.07 -0.12 0.02 0.05 -0.01 -0.02 -0.07 -0.04 13 6 -0.03 -0.03 -0.01 -0.01 0.01 -0.04 -0.01 -0.05 0.08 14 6 0.00 0.07 0.01 -0.11 0.03 0.04 0.03 0.01 -0.07 15 1 0.01 -0.14 -0.17 0.04 -0.23 0.53 -0.01 0.06 -0.23 16 1 -0.07 -0.20 0.35 0.19 -0.09 0.03 -0.04 0.04 -0.07 17 1 -0.02 -0.03 -0.32 0.17 0.10 -0.36 -0.02 -0.01 0.02 18 1 -0.30 -0.12 0.30 0.22 -0.18 -0.09 -0.32 0.22 0.14 19 1 -0.00 0.00 -0.11 -0.09 0.18 -0.00 -0.12 -0.28 -0.08 20 1 0.11 0.02 -0.01 0.02 0.04 0.03 -0.05 0.06 0.09 21 1 -0.13 -0.11 -0.06 -0.10 0.00 0.04 -0.22 0.01 0.10 22 1 0.20 -0.21 -0.01 0.32 -0.25 0.01 -0.10 0.11 -0.01 23 8 0.03 0.02 0.03 0.05 0.04 0.06 -0.03 -0.02 -0.03 24 6 -0.03 -0.04 -0.03 -0.05 -0.08 -0.07 0.03 0.04 0.03 25 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 26 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.02 0.02 0.02 27 1 0.01 0.02 0.01 0.00 0.01 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 31 32 33 A A A Frequencies -- 1063.1525 1078.4264 1115.6819 Red. masses -- 1.7415 1.7642 1.6788 Frc consts -- 1.1598 1.2088 1.2312 IR Inten -- 21.3105 17.2988 46.0223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.01 0.15 0.05 0.02 -0.01 -0.07 -0.09 2 6 0.13 0.07 -0.04 -0.08 -0.05 -0.05 -0.02 0.07 0.09 3 6 -0.08 0.01 0.08 0.05 -0.00 -0.00 -0.00 -0.05 -0.06 4 1 0.01 0.03 -0.05 0.10 0.02 -0.09 -0.26 0.01 0.16 5 1 -0.28 -0.03 0.08 -0.06 -0.02 -0.01 0.20 0.13 -0.01 6 1 -0.12 -0.02 -0.01 0.05 -0.00 -0.09 0.21 0.08 0.04 7 1 0.14 -0.01 -0.06 -0.28 -0.24 -0.09 0.15 0.15 0.10 8 1 0.29 0.15 0.06 -0.18 -0.10 0.01 0.14 0.15 0.08 9 6 0.05 0.02 -0.03 -0.11 0.01 0.04 -0.05 -0.02 0.02 10 1 0.23 0.11 0.03 -0.10 0.02 0.11 0.01 0.01 -0.01 11 1 -0.12 -0.14 -0.06 -0.39 -0.21 0.00 0.05 0.05 0.02 12 6 0.03 -0.00 -0.01 0.02 0.02 0.00 0.01 0.05 0.01 13 6 0.04 -0.03 0.08 0.05 -0.02 0.06 0.03 -0.08 -0.03 14 6 -0.06 0.00 -0.05 -0.06 0.01 -0.03 -0.03 0.07 0.04 15 1 0.02 -0.05 0.27 0.02 -0.06 0.27 0.02 -0.17 0.04 16 1 0.16 0.05 -0.22 0.15 0.02 -0.15 0.04 -0.16 0.28 17 1 0.13 0.10 -0.14 0.12 0.09 -0.15 0.03 0.02 -0.27 18 1 -0.02 0.24 -0.08 -0.02 0.26 -0.11 -0.37 0.37 -0.05 19 1 -0.15 -0.28 -0.06 -0.05 -0.23 -0.03 0.29 -0.01 0.01 20 1 -0.09 -0.07 -0.08 0.35 0.15 -0.04 0.09 -0.02 -0.06 21 1 -0.41 -0.15 0.00 0.06 0.09 0.03 0.12 -0.02 -0.08 22 1 -0.00 0.12 0.02 0.01 0.13 0.04 0.03 0.11 0.03 23 8 -0.02 -0.02 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 24 6 0.02 0.03 0.02 0.02 0.03 0.03 0.03 0.04 0.03 25 1 0.02 0.01 0.02 0.02 0.01 0.02 0.02 0.02 0.03 26 1 0.02 0.01 0.02 0.03 0.02 0.02 0.03 0.02 0.02 27 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.02 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 -- 1138.6070 1177.7903 1190.1442 Red. masses -- 1.6507 2.0010 1.8309 Frc consts -- 1.2609 1.6355 1.5280 IR Inten -- 60.8073 15.2201 227.1465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.04 0.02 -0.01 -0.10 0.00 -0.00 -0.01 2 6 0.04 -0.08 -0.04 -0.01 0.02 0.09 -0.00 0.00 0.02 3 6 -0.01 0.06 0.02 -0.01 -0.02 -0.06 -0.00 -0.00 -0.01 4 1 0.20 -0.05 -0.07 -0.15 -0.03 0.12 -0.03 -0.01 0.02 5 1 -0.04 -0.12 -0.02 0.21 0.07 -0.04 0.04 0.01 -0.01 6 1 -0.25 -0.08 0.05 0.09 0.04 0.08 0.02 0.01 0.01 7 1 -0.05 0.03 -0.00 0.03 0.14 0.12 0.00 0.02 0.02 8 1 -0.14 -0.18 -0.17 -0.00 0.02 -0.02 -0.00 0.00 -0.00 9 6 0.09 -0.07 0.01 0.01 0.01 0.13 0.01 0.04 0.04 10 1 -0.27 -0.27 -0.24 -0.18 -0.10 -0.12 0.08 0.08 0.05 11 1 0.14 0.21 0.07 0.03 0.25 0.18 0.06 0.09 0.05 12 6 -0.06 0.08 -0.03 -0.02 -0.02 -0.12 -0.09 -0.05 -0.02 13 6 0.04 -0.06 -0.01 0.05 0.05 0.11 0.06 0.06 -0.08 14 6 -0.04 0.05 0.03 -0.06 -0.06 -0.06 -0.01 0.00 0.04 15 1 0.02 -0.14 0.11 -0.02 0.06 0.23 0.02 -0.06 0.13 16 1 0.08 -0.11 0.15 0.13 0.14 -0.39 0.01 -0.05 0.11 17 1 0.05 0.03 -0.22 0.12 0.09 0.04 -0.01 -0.00 0.01 18 1 -0.11 0.23 -0.11 0.20 -0.13 0.13 0.39 -0.09 -0.25 19 1 0.18 -0.11 -0.04 0.03 -0.27 -0.15 -0.39 0.01 -0.02 20 1 -0.27 -0.02 0.18 -0.10 -0.07 0.04 0.01 0.00 -0.00 21 1 0.10 -0.02 0.00 0.11 -0.10 -0.12 0.00 -0.01 -0.02 22 1 -0.27 0.01 0.06 -0.25 0.02 0.00 0.04 -0.32 0.03 23 8 0.00 -0.01 -0.01 0.03 0.05 0.01 -0.07 -0.08 -0.08 24 6 0.01 0.00 0.02 -0.04 -0.05 -0.00 0.11 0.03 0.10 25 1 -0.05 -0.04 -0.06 -0.08 -0.14 -0.17 -0.16 0.01 -0.06 26 1 0.00 0.05 -0.01 0.02 0.08 -0.01 -0.06 0.13 -0.09 27 1 0.03 0.06 0.02 0.02 -0.01 -0.06 0.18 0.47 0.26 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 -- 1201.1710 1209.6766 1241.9860 Red. masses -- 1.3491 1.4388 1.4666 Frc consts -- 1.1468 1.2405 1.3329 IR Inten -- 23.4205 12.3141 110.1643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.06 0.06 -0.03 2 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.04 -0.10 0.04 3 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.02 0.07 -0.03 4 1 -0.00 -0.02 0.02 -0.00 0.01 -0.01 0.11 -0.10 0.05 5 1 0.05 -0.00 -0.02 -0.03 0.00 0.01 0.17 -0.09 -0.08 6 1 -0.02 -0.00 0.03 0.01 0.00 -0.02 -0.22 -0.04 0.15 7 1 -0.01 0.04 0.03 0.01 -0.02 -0.02 -0.11 0.13 0.11 8 1 -0.00 -0.02 -0.04 0.00 0.01 0.02 0.17 -0.03 -0.21 9 6 0.01 -0.01 0.03 -0.01 -0.01 -0.02 -0.04 -0.05 -0.01 10 1 -0.01 -0.02 -0.04 -0.03 -0.02 0.01 0.41 0.19 -0.01 11 1 0.01 0.08 0.05 -0.03 -0.06 -0.03 -0.10 -0.00 0.01 12 6 -0.03 0.00 -0.02 0.05 0.02 0.01 0.02 0.03 -0.01 13 6 0.01 0.02 0.01 -0.03 -0.02 0.04 -0.03 0.02 0.04 14 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.02 -0.04 15 1 0.00 -0.00 0.06 -0.01 0.02 -0.04 -0.00 0.03 0.04 16 1 0.02 0.01 -0.05 0.00 0.03 -0.07 0.01 0.05 -0.14 17 1 0.02 0.01 0.01 0.01 0.01 -0.00 0.02 0.02 0.03 18 1 0.08 -0.03 -0.01 -0.17 0.01 0.14 -0.16 -0.11 0.26 19 1 -0.02 -0.10 -0.04 0.20 -0.00 0.01 0.21 0.14 0.01 20 1 -0.03 0.00 0.04 -0.00 -0.01 -0.02 0.23 0.20 0.16 21 1 0.03 -0.03 -0.03 -0.01 0.02 0.02 0.08 -0.12 -0.09 22 1 0.05 -0.01 0.00 -0.05 0.08 -0.04 0.30 -0.11 0.08 23 8 -0.03 -0.05 0.04 -0.04 0.07 0.02 -0.02 -0.04 -0.03 24 6 0.06 0.07 -0.10 0.10 -0.11 -0.02 0.01 0.02 0.03 25 1 0.22 0.44 0.54 -0.34 -0.00 -0.10 0.02 0.00 0.00 26 1 -0.26 -0.48 -0.09 -0.43 -0.23 -0.36 0.08 0.10 0.05 27 1 -0.15 -0.15 0.15 0.12 0.46 0.35 0.05 0.11 0.04 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 -- 1256.8023 1294.0654 1322.6424 Red. masses -- 1.4197 1.2897 1.2077 Frc consts -- 1.3212 1.2724 1.2448 IR Inten -- 223.6419 324.4235 2.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.07 -0.02 0.01 0.02 -0.07 0.06 2 6 -0.03 0.05 -0.08 -0.03 -0.04 -0.04 0.00 -0.02 0.01 3 6 0.03 -0.04 0.06 0.01 0.03 0.03 -0.02 0.05 -0.03 4 1 0.01 0.09 -0.11 0.13 0.01 -0.07 0.05 -0.07 0.05 5 1 -0.23 0.02 0.08 -0.07 -0.07 0.01 0.14 -0.05 -0.07 6 1 0.11 0.01 -0.16 -0.07 -0.02 -0.05 -0.13 -0.01 0.11 7 1 0.25 -0.05 -0.12 0.21 0.08 -0.02 -0.38 -0.16 0.01 8 1 -0.11 0.01 0.15 0.18 0.07 -0.01 0.43 0.19 -0.02 9 6 -0.03 -0.02 -0.01 -0.07 -0.01 0.03 -0.01 0.05 -0.03 10 1 -0.05 -0.03 0.01 0.32 0.18 0.03 -0.36 -0.13 0.08 11 1 0.36 0.20 0.01 0.30 0.18 0.05 0.39 0.10 -0.05 12 6 -0.03 0.04 -0.05 -0.01 -0.05 -0.01 -0.02 0.00 -0.01 13 6 0.00 0.03 0.05 0.04 -0.01 -0.00 0.01 0.01 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 -0.00 0.00 15 1 -0.01 0.00 0.10 -0.01 0.00 -0.05 -0.01 -0.01 0.00 16 1 0.06 0.05 -0.18 0.02 -0.01 0.04 0.03 0.00 -0.03 17 1 0.05 0.04 0.02 0.01 0.00 -0.04 0.02 0.01 -0.00 18 1 -0.10 -0.14 0.29 0.19 0.12 -0.24 0.00 -0.02 0.03 19 1 0.33 0.19 -0.01 -0.03 -0.15 -0.02 0.09 0.05 -0.01 20 1 -0.03 -0.05 -0.09 0.32 0.17 0.03 0.29 0.05 -0.14 21 1 0.25 0.23 0.09 0.36 0.19 0.03 -0.25 0.05 0.11 22 1 0.14 -0.20 0.12 -0.17 0.21 -0.17 -0.06 -0.03 0.01 23 8 -0.01 -0.05 -0.03 0.01 0.04 0.02 0.00 -0.00 0.00 24 6 0.01 0.04 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.00 25 1 0.07 0.05 0.08 -0.06 -0.05 -0.07 0.01 0.01 0.01 26 1 0.09 0.08 0.07 -0.09 -0.08 -0.06 -0.00 -0.01 0.00 27 1 0.03 0.07 0.03 -0.04 -0.10 -0.05 -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 43 44 45 A A A Frequencies -- 1338.5773 1362.2927 1399.4477 Red. masses -- 1.0557 1.3674 1.1971 Frc consts -- 1.1145 1.4951 1.3814 IR Inten -- 1.6209 24.9384 22.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.04 -0.03 -0.03 -0.02 0.01 2 6 0.01 -0.03 0.02 -0.09 -0.05 -0.02 0.05 0.03 -0.00 3 6 0.01 -0.02 0.02 0.00 0.03 0.03 -0.00 -0.01 -0.01 4 1 0.01 0.01 -0.01 0.16 -0.00 -0.09 -0.06 0.01 0.03 5 1 -0.08 -0.00 0.03 0.02 -0.09 -0.01 -0.01 0.04 0.00 6 1 0.07 0.01 -0.05 -0.03 0.00 -0.09 -0.01 -0.01 0.05 7 1 0.36 0.24 0.07 0.35 0.17 0.00 -0.20 -0.12 -0.02 8 1 -0.34 -0.21 -0.08 0.39 0.20 0.03 -0.11 -0.05 0.01 9 6 -0.00 0.03 -0.02 0.09 0.04 0.03 -0.01 -0.05 0.02 10 1 -0.23 -0.08 0.04 -0.34 -0.19 -0.07 -0.09 -0.09 -0.06 11 1 0.20 0.04 -0.04 -0.33 -0.16 0.01 0.18 0.19 0.07 12 6 -0.00 0.01 -0.00 0.03 0.04 0.01 0.03 0.07 0.01 13 6 -0.00 0.00 -0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.02 14 6 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 15 1 -0.01 0.01 -0.01 0.02 0.00 0.09 -0.02 0.09 -0.05 16 1 -0.00 0.01 -0.01 -0.05 -0.03 0.04 -0.09 0.05 -0.00 17 1 0.00 -0.00 0.00 -0.04 -0.01 0.08 0.01 -0.02 -0.03 18 1 -0.02 -0.01 0.02 -0.15 -0.07 0.15 -0.08 -0.03 0.04 19 1 -0.02 -0.05 -0.01 -0.26 -0.11 -0.02 -0.30 -0.49 -0.08 20 1 0.47 0.25 0.05 0.14 0.05 0.00 0.02 -0.00 -0.02 21 1 -0.41 -0.24 -0.05 0.25 0.11 -0.00 0.14 0.07 0.02 22 1 0.05 0.03 -0.02 0.09 -0.04 0.08 0.55 0.20 -0.23 23 8 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 25 1 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.02 -0.01 26 1 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.06 0.05 0.02 27 1 0.00 0.00 -0.00 0.01 0.04 0.02 0.03 0.08 0.02 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 -- 1407.2793 1417.5288 1432.1332 Red. masses -- 1.2466 1.5609 1.2495 Frc consts -- 1.4546 1.8479 1.5099 IR Inten -- 78.0963 8.8428 0.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.14 0.06 0.01 0.01 0.01 0.00 2 6 0.05 0.02 -0.00 -0.10 -0.05 0.00 0.02 0.01 -0.00 3 6 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.13 -0.02 0.05 4 1 -0.06 0.00 0.04 0.03 0.01 0.00 0.40 -0.13 -0.36 5 1 -0.04 0.04 0.01 -0.03 -0.08 -0.02 0.56 0.00 0.01 6 1 -0.01 -0.01 0.05 -0.05 -0.03 -0.06 0.44 0.27 -0.22 7 1 -0.16 -0.08 -0.01 0.28 0.14 0.02 -0.04 -0.03 -0.01 8 1 -0.17 -0.09 -0.01 0.29 0.15 0.01 -0.04 -0.03 -0.01 9 6 -0.02 -0.00 0.00 -0.08 -0.06 -0.01 -0.01 -0.01 -0.00 10 1 0.06 0.03 -0.02 0.17 0.07 0.01 0.02 0.01 0.00 11 1 0.08 0.01 -0.01 0.29 0.19 0.03 0.04 0.03 0.00 12 6 0.03 0.00 0.02 0.02 0.02 0.01 -0.00 0.00 -0.00 13 6 0.05 0.01 -0.05 0.01 0.01 -0.02 -0.01 -0.00 0.01 14 6 -0.01 0.02 -0.09 -0.00 0.01 -0.04 0.01 0.01 -0.02 15 1 0.11 -0.17 0.39 0.04 -0.07 0.14 0.03 -0.04 0.05 16 1 0.02 -0.26 0.24 0.00 -0.11 0.11 -0.01 -0.05 0.06 17 1 -0.13 0.06 0.46 -0.06 0.02 0.21 -0.05 -0.00 0.08 18 1 -0.22 -0.08 0.27 -0.09 -0.02 0.09 0.04 0.02 -0.04 19 1 -0.24 0.00 0.01 -0.16 -0.16 -0.02 0.03 -0.02 -0.01 20 1 0.13 0.07 0.01 -0.39 -0.19 0.00 -0.03 -0.01 0.02 21 1 0.12 0.06 0.01 -0.41 -0.17 -0.01 -0.04 0.00 0.01 22 1 -0.26 0.01 0.10 0.09 0.09 -0.07 0.05 0.02 -0.03 23 8 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.04 -0.02 -0.05 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 26 1 -0.06 -0.05 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.03 -0.10 -0.03 -0.00 -0.02 -0.01 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 49 50 51 A A A Frequencies -- 1439.3276 1462.4716 1501.3679 Red. masses -- 1.4255 1.5149 1.0547 Frc consts -- 1.7400 1.9090 1.4007 IR Inten -- 37.0475 32.3464 20.7593 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 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.07 0.02 0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 5 1 -0.09 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 6 1 -0.07 -0.05 0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 7 1 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.02 0.00 8 1 0.02 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 9 6 0.03 0.01 0.00 -0.04 -0.03 0.02 0.00 -0.00 -0.00 10 1 -0.09 -0.04 0.03 0.02 0.00 -0.06 -0.01 -0.00 0.03 11 1 -0.08 0.00 0.01 0.18 0.09 0.03 -0.02 0.03 0.01 12 6 -0.03 -0.01 -0.03 0.14 0.05 -0.07 -0.00 0.00 -0.00 13 6 -0.08 -0.02 0.11 -0.10 -0.04 0.06 -0.00 0.00 0.00 14 6 0.04 0.05 -0.10 0.04 0.04 0.01 0.00 0.00 0.00 15 1 0.14 -0.18 0.20 0.07 -0.25 -0.11 0.02 -0.05 0.02 16 1 -0.08 -0.19 0.26 -0.03 0.14 -0.10 -0.02 0.04 -0.04 17 1 -0.25 -0.04 0.34 -0.28 -0.20 -0.10 -0.07 -0.05 -0.03 18 1 0.34 0.11 -0.37 0.09 0.06 -0.20 0.00 -0.00 0.01 19 1 0.36 -0.01 -0.02 -0.38 0.09 -0.08 0.00 0.00 -0.00 20 1 0.02 0.00 -0.02 0.03 0.01 -0.02 0.00 -0.00 -0.03 21 1 0.03 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.03 -0.01 22 1 0.31 0.04 -0.16 -0.19 -0.12 0.62 0.03 -0.02 -0.01 23 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 24 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.05 25 1 0.03 -0.00 0.02 0.08 0.01 0.06 -0.51 0.07 -0.16 26 1 0.05 0.04 0.02 0.02 -0.02 0.02 0.33 0.01 0.24 27 1 0.02 0.07 0.01 0.02 0.08 0.04 -0.38 -0.29 0.53 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 -- 1504.8204 1506.2019 1511.3061 Red. masses -- 1.0663 1.0933 1.0757 Frc consts -- 1.4226 1.4613 1.4475 IR Inten -- 2.5071 1.3518 2.4352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 -0.01 -0.01 -0.01 0.01 0.02 2 6 0.02 -0.02 -0.04 -0.01 0.01 0.02 -0.02 0.01 0.02 3 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 4 1 -0.09 0.03 0.08 0.05 -0.01 -0.04 0.12 -0.04 -0.10 5 1 0.07 -0.21 -0.06 -0.04 0.11 0.03 -0.07 0.23 0.07 6 1 -0.02 -0.01 -0.23 0.01 0.01 0.12 0.03 0.02 0.25 7 1 -0.22 0.37 0.10 0.10 -0.17 -0.05 0.15 -0.21 -0.06 8 1 -0.03 -0.02 0.44 0.01 0.01 -0.20 0.04 0.02 -0.26 9 6 0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.03 -0.05 10 1 -0.02 -0.01 0.19 0.01 0.00 -0.10 -0.04 -0.01 0.53 11 1 -0.07 0.18 0.04 0.09 -0.05 -0.01 -0.25 0.45 0.10 12 6 0.02 0.00 -0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 13 6 -0.02 -0.01 0.01 -0.04 -0.03 0.02 0.00 -0.01 -0.00 14 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 -0.00 -0.00 15 1 -0.05 0.23 -0.01 -0.11 0.47 -0.05 0.00 0.05 0.05 16 1 -0.03 -0.12 0.14 -0.04 -0.26 0.29 -0.08 0.02 0.01 17 1 0.21 0.14 0.02 0.44 0.30 0.07 -0.01 -0.02 -0.05 18 1 0.02 0.01 -0.05 0.07 0.01 -0.12 -0.02 0.01 0.01 19 1 -0.04 0.03 -0.01 -0.07 0.06 -0.02 -0.03 0.01 -0.00 20 1 0.01 0.00 -0.35 -0.00 -0.00 0.14 0.01 0.01 -0.22 21 1 0.14 -0.29 -0.07 -0.06 0.11 0.03 0.09 -0.18 -0.04 22 1 -0.04 -0.00 0.10 -0.04 0.01 0.22 -0.06 -0.04 0.01 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 -0.00 -0.00 -0.02 0.01 0.00 0.01 25 1 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.05 0.03 0.01 26 1 -0.00 -0.01 0.00 0.12 -0.04 0.10 -0.07 0.05 -0.07 27 1 0.01 0.01 0.00 -0.04 0.08 0.15 0.01 -0.08 -0.08 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 -- 1517.2173 1519.4005 1520.4027 Red. masses -- 1.0526 1.0417 1.0591 Frc consts -- 1.4276 1.4168 1.4424 IR Inten -- 5.6679 3.8504 50.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.02 -0.04 0.03 -0.00 0.00 -0.00 4 1 0.02 0.01 -0.04 -0.23 0.51 -0.44 0.02 -0.04 0.04 5 1 -0.00 0.06 0.02 0.36 0.32 0.10 -0.03 -0.02 -0.01 6 1 -0.01 -0.01 0.05 -0.39 -0.25 -0.17 0.03 0.02 0.02 7 1 0.01 -0.01 -0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 8 1 0.01 0.00 -0.02 0.03 -0.01 -0.03 -0.00 0.00 0.01 9 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 10 1 -0.02 -0.01 0.08 -0.01 -0.00 -0.00 -0.02 -0.01 -0.06 11 1 -0.08 0.06 0.02 0.01 -0.00 -0.00 0.01 -0.04 -0.00 12 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 13 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.03 0.00 0.01 14 6 -0.04 0.02 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.01 15 1 -0.05 -0.32 -0.40 -0.00 0.00 -0.01 -0.04 -0.10 -0.25 16 1 0.58 -0.15 -0.10 0.00 -0.01 0.00 0.31 -0.12 -0.01 17 1 0.07 0.14 0.28 0.01 0.01 0.00 0.11 0.12 0.16 18 1 0.01 -0.02 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.04 19 1 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 20 1 0.00 0.00 -0.08 0.02 0.01 0.01 -0.01 -0.00 0.01 21 1 0.05 -0.07 -0.02 -0.02 -0.02 -0.00 0.01 0.02 0.00 22 1 0.04 0.04 -0.02 0.01 -0.00 0.01 0.09 -0.02 0.07 23 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 24 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.04 -0.03 0.02 25 1 0.18 -0.14 -0.11 -0.04 0.03 0.02 -0.36 0.27 0.23 26 1 0.10 -0.23 0.17 -0.02 0.05 -0.03 -0.13 0.46 -0.30 27 1 -0.00 0.18 0.14 -0.00 -0.04 -0.03 -0.01 -0.31 -0.22 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 -- 1525.8764 1537.9028 1550.7945 Red. masses -- 1.0805 1.0955 1.1248 Frc consts -- 1.4822 1.5266 1.5938 IR Inten -- 1.3752 0.8903 57.3740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.03 0.02 -0.03 -0.04 -0.00 0.00 0.01 2 6 -0.01 -0.03 -0.03 0.01 -0.03 -0.04 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.03 -0.00 -0.02 -0.02 0.00 0.00 0.00 4 1 0.21 -0.07 -0.19 0.11 -0.04 -0.10 -0.01 0.01 0.01 5 1 -0.13 0.44 0.12 -0.08 0.25 0.07 0.01 -0.02 -0.00 6 1 0.06 0.04 0.47 0.02 0.01 0.27 -0.00 -0.00 -0.02 7 1 -0.04 0.17 0.03 -0.16 0.35 0.08 0.02 -0.04 -0.01 8 1 0.04 0.01 0.18 0.00 -0.01 0.39 -0.01 -0.00 -0.04 9 6 -0.01 0.02 0.03 0.00 -0.02 -0.02 -0.02 0.01 0.00 10 1 0.02 0.01 -0.30 -0.01 -0.00 0.23 0.05 0.04 0.00 11 1 0.15 -0.26 -0.06 -0.11 0.19 0.04 0.02 -0.02 -0.01 12 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.04 0.02 0.02 13 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 0.01 0.04 -0.00 -0.00 -0.01 0.01 -0.02 0.00 16 1 -0.04 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 17 1 -0.02 -0.02 -0.02 0.00 0.00 0.01 -0.03 -0.01 0.02 18 1 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.01 19 1 0.02 0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.15 -0.00 20 1 -0.01 0.00 -0.33 -0.00 -0.01 0.45 0.03 0.02 -0.09 21 1 0.13 -0.28 -0.06 -0.19 0.38 0.09 0.04 -0.08 -0.02 22 1 0.04 0.03 -0.00 -0.07 -0.06 -0.06 -0.38 -0.20 -0.39 23 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.06 -0.05 25 1 -0.00 -0.00 -0.00 0.01 0.02 0.04 0.10 0.23 0.41 26 1 -0.01 0.00 -0.01 0.04 0.03 0.01 0.33 0.34 0.08 27 1 0.00 -0.00 -0.01 0.00 0.04 0.02 0.03 0.35 0.15 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 -- 1597.9816 2760.0911 2780.4708 Red. masses -- 1.2391 1.0876 1.0812 Frc consts -- 1.8643 4.8817 4.9247 IR Inten -- 400.0220 304.8715 397.4744 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 0.01 -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 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.01 -0.03 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.05 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.06 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.02 -0.04 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 18 1 0.01 -0.02 0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 19 1 -0.01 0.18 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.16 0.70 0.41 -0.02 0.03 -0.01 -0.01 0.03 -0.01 23 8 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.02 -0.07 -0.04 -0.07 0.04 -0.01 0.03 0.01 -0.07 25 1 0.04 0.10 0.26 -0.06 -0.03 0.04 -0.07 -0.28 0.18 26 1 0.20 0.21 0.01 0.17 -0.08 -0.26 -0.53 0.30 0.65 27 1 0.02 0.23 0.10 0.78 -0.33 0.40 0.26 -0.09 0.09 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 -- 2815.3876 3002.4721 3008.8844 Red. masses -- 1.0499 1.0625 1.0650 Frc consts -- 4.9034 5.6434 5.6808 IR Inten -- 421.9739 20.5520 25.1443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.07 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 -0.00 -0.00 -0.00 0.03 0.04 0.03 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 6 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.04 0.00 7 1 0.00 -0.00 0.00 -0.01 0.02 -0.06 -0.02 0.07 -0.24 8 1 -0.00 0.00 -0.00 0.04 -0.07 0.00 0.05 -0.10 0.01 9 6 -0.00 0.00 0.00 0.03 -0.05 -0.03 0.00 -0.01 0.01 10 1 0.00 -0.00 0.00 -0.41 0.78 -0.06 -0.05 0.10 -0.00 11 1 0.00 0.00 0.00 0.04 -0.12 0.41 -0.00 0.01 -0.06 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 -0.01 -0.01 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 0.01 0.00 0.01 -0.03 20 1 0.00 0.00 0.00 0.05 -0.11 0.01 -0.16 0.32 -0.03 21 1 -0.00 0.00 -0.00 -0.00 0.02 -0.06 0.06 -0.23 0.84 22 1 -0.03 0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 23 8 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.06 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.25 0.73 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.18 0.08 0.26 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.14 -0.07 0.09 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 -- 3019.0355 3033.7825 3036.2420 Red. masses -- 1.0618 1.0496 1.0376 Frc consts -- 5.7020 5.6916 5.6360 IR Inten -- 87.1920 5.1479 41.3618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.01 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 -0.03 4 1 -0.04 -0.05 -0.04 0.00 0.01 0.00 -0.27 -0.35 -0.26 5 1 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.04 -0.17 0.58 6 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.27 0.51 -0.03 7 1 0.06 -0.17 0.58 0.00 -0.01 0.04 -0.01 0.03 -0.11 8 1 -0.33 0.65 -0.03 -0.00 0.00 -0.00 -0.01 0.03 0.00 9 6 0.01 -0.01 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.01 10 1 -0.07 0.13 -0.01 0.04 -0.07 0.00 -0.00 0.01 0.00 11 1 -0.00 0.01 -0.04 0.01 -0.04 0.18 -0.01 0.02 -0.08 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 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 0.02 -0.04 0.03 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.31 0.05 -0.05 0.02 0.00 -0.00 16 1 0.00 0.00 0.00 -0.10 -0.24 -0.19 -0.00 -0.01 -0.01 17 1 0.00 -0.00 0.00 -0.46 0.70 -0.17 -0.03 0.04 -0.01 18 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.01 0.00 0.01 -0.07 -0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.04 0.09 -0.00 0.04 -0.07 0.00 21 1 0.02 -0.06 0.24 0.00 -0.00 -0.00 0.01 -0.02 0.08 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 0.01 -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 -- 3038.5149 3043.2211 3058.6755 Red. masses -- 1.0862 1.0992 1.0867 Frc consts -- 5.9086 5.9976 5.9899 IR Inten -- 46.0263 1.2956 58.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.01 -0.02 0.00 0.01 -0.03 0.01 2 6 -0.01 0.02 -0.03 -0.02 0.05 -0.04 0.01 -0.02 0.01 3 6 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 4 1 -0.06 -0.07 -0.05 -0.02 -0.03 -0.01 -0.01 -0.00 -0.01 5 1 0.00 -0.02 0.06 -0.00 0.02 -0.07 0.00 -0.02 0.07 6 1 -0.07 0.13 -0.01 -0.07 0.13 -0.00 0.02 -0.04 0.00 7 1 0.03 -0.09 0.33 0.04 -0.13 0.52 -0.01 0.04 -0.16 8 1 0.09 -0.17 -0.00 0.23 -0.45 0.01 -0.08 0.16 -0.00 9 6 -0.01 0.03 -0.05 0.01 -0.03 0.04 -0.00 0.01 -0.01 10 1 0.09 -0.18 0.00 -0.11 0.22 -0.01 0.02 -0.04 0.00 11 1 0.04 -0.14 0.59 -0.03 0.12 -0.48 0.01 -0.03 0.14 12 6 -0.00 -0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.07 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 15 1 -0.07 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 16 1 0.01 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.12 -0.18 0.04 -0.05 0.08 -0.02 -0.01 0.01 -0.00 18 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 19 1 0.01 0.03 -0.19 -0.01 -0.03 0.24 -0.03 -0.12 0.88 20 1 -0.24 0.49 -0.02 -0.09 0.18 -0.01 -0.13 0.28 -0.01 21 1 0.00 0.01 -0.06 -0.00 0.01 -0.05 -0.01 0.02 -0.09 22 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 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 73 74 75 A A A Frequencies -- 3067.3406 3098.9217 3103.0981 Red. masses -- 1.1013 1.1028 1.1021 Frc consts -- 6.1050 6.2400 6.2526 IR Inten -- 144.8420 106.5537 71.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 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 -0.00 -0.00 3 6 -0.01 0.01 -0.01 -0.03 0.06 -0.06 -0.02 -0.07 -0.06 4 1 -0.00 0.00 -0.00 0.04 0.07 0.03 0.46 0.57 0.42 5 1 0.01 -0.03 0.12 0.04 -0.19 0.68 0.01 -0.10 0.28 6 1 0.06 -0.11 0.00 0.31 -0.57 0.01 -0.21 0.37 -0.03 7 1 -0.02 0.06 -0.26 0.01 -0.04 0.17 0.00 -0.01 0.04 8 1 -0.12 0.25 -0.00 0.07 -0.14 0.00 -0.03 0.06 -0.00 9 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.11 0.21 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.02 0.09 -0.35 0.00 -0.00 0.02 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.03 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 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.01 0.04 -0.32 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.28 0.57 -0.02 0.03 -0.07 0.00 -0.00 0.01 -0.00 21 1 -0.02 0.08 -0.35 0.01 -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 -- 3119.4495 3151.0241 3184.6363 Red. masses -- 1.0863 1.1031 1.0903 Frc consts -- 6.2279 6.4531 6.5149 IR Inten -- 17.5020 19.4165 34.2689 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 11 1 0.00 -0.01 0.05 0.00 -0.01 0.03 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 13 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.05 -0.04 -0.05 14 6 0.04 -0.06 -0.04 -0.08 -0.04 -0.02 -0.02 -0.01 -0.00 15 1 -0.52 -0.11 0.09 0.73 0.13 -0.14 0.17 0.03 -0.04 16 1 0.24 0.52 0.43 0.18 0.44 0.36 0.05 0.12 0.10 17 1 -0.23 0.35 -0.09 0.02 -0.06 0.01 -0.00 -0.00 -0.00 18 1 -0.01 -0.01 -0.01 -0.14 -0.13 -0.15 0.55 0.50 0.61 19 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.01 0.06 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 0.01 -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 -0.00 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 0.01 -0.00 0.00 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 -- 2330.950748 4483.696512 6336.287846 X 0.994383 0.105197 -0.011701 Y -0.105025 0.994364 0.014485 Z 0.013159 -0.013175 0.999827 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03716 0.01932 0.01367 Rotational constants (GHZ): 0.77425 0.40251 0.28483 1 imaginary frequencies ignored. Zero-point vibrational energy 638929.8 (Joules/Mol) 152.70789 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.56 82.52 86.33 99.48 136.59 (Kelvin) 158.31 178.11 201.79 225.17 272.15 287.35 300.62 351.67 362.58 383.29 533.88 578.78 693.22 841.93 1074.17 1141.10 1236.39 1269.15 1316.02 1328.46 1379.54 1413.99 1461.98 1488.86 1529.64 1551.62 1605.22 1638.20 1694.58 1712.35 1728.22 1740.45 1786.94 1808.26 1861.87 1902.99 1925.91 1960.04 2013.49 2024.76 2039.51 2060.52 2070.87 2104.17 2160.13 2165.10 2167.09 2174.43 2182.94 2186.08 2187.52 2195.40 2212.70 2231.25 2299.14 3971.16 4000.48 4050.71 4319.89 4329.11 4343.72 4364.94 4368.48 4371.75 4378.52 4400.75 4413.22 4458.66 4464.67 4488.19 4533.62 4581.98 Zero-point correction= 0.243356 (Hartree/Particle) Thermal correction to Energy= 0.257984 Thermal correction to Enthalpy= 0.258928 Thermal correction to Gibbs Free Energy= 0.199273 Sum of electronic and zero-point Energies= -2962.454913 Sum of electronic and thermal Energies= -2962.440285 Sum of electronic and thermal Enthalpies= -2962.439341 Sum of electronic and thermal Free Energies= -2962.498996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.887 48.779 125.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.560 Vibrational 160.110 42.817 51.079 Vibration 1 0.594 1.983 5.679 Vibration 2 0.596 1.975 4.546 Vibration 3 0.597 1.973 4.457 Vibration 4 0.598 1.969 4.178 Vibration 5 0.603 1.953 3.556 Vibration 6 0.606 1.941 3.268 Vibration 7 0.610 1.929 3.040 Vibration 8 0.615 1.913 2.800 Vibration 9 0.620 1.895 2.592 Vibration 10 0.633 1.855 2.236 Vibration 11 0.638 1.840 2.136 Vibration 12 0.642 1.827 2.053 Vibration 13 0.660 1.772 1.770 Vibration 14 0.664 1.759 1.717 Vibration 15 0.672 1.735 1.619 Vibration 16 0.743 1.532 1.075 Vibration 17 0.768 1.465 0.954 Vibration 18 0.838 1.290 0.705 Vibration 19 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.219242D-91 -91.659076 -211.052821 Total V=0 0.189058D+21 20.276595 46.688584 Vib (Bot) 0.633483-106 -106.198265 -244.530542 Vib (Bot) 1 0.639671D+01 0.805957 1.855785 Vib (Bot) 2 0.360165D+01 0.556502 1.281392 Vib (Bot) 3 0.344139D+01 0.536734 1.235877 Vib (Bot) 4 0.298330D+01 0.474697 1.093031 Vib (Bot) 5 0.216382D+01 0.335220 0.771873 Vib (Bot) 6 0.186138D+01 0.269836 0.621321 Vib (Bot) 7 0.164933D+01 0.217307 0.500368 Vib (Bot) 8 0.144973D+01 0.161287 0.371378 Vib (Bot) 9 0.129315D+01 0.111648 0.257079 Vib (Bot) 10 0.105841D+01 0.024653 0.056765 Vib (Bot) 11 0.998497D+00 -0.000653 -0.001504 Vib (Bot) 12 0.950968D+00 -0.021834 -0.050275 Vib (Bot) 13 0.800583D+00 -0.096594 -0.222415 Vib (Bot) 14 0.773744D+00 -0.111403 -0.256515 Vib (Bot) 15 0.726786D+00 -0.138593 -0.319123 Vib (Bot) 16 0.490280D+00 -0.309556 -0.712780 Vib (Bot) 17 0.442335D+00 -0.354249 -0.815688 Vib (Bot) 18 0.346581D+00 -0.460195 -1.059638 Vib (Bot) 19 0.259056D+00 -0.586606 -1.350711 Vib (V=0) 0.546267D+06 5.737405 13.210863 Vib (V=0) 1 0.691623D+01 0.839869 1.933870 Vib (V=0) 2 0.413619D+01 0.616601 1.419775 Vib (V=0) 3 0.397753D+01 0.599613 1.380660 Vib (V=0) 4 0.352491D+01 0.547148 1.259856 Vib (V=0) 5 0.272083D+01 0.434702 1.000938 Vib (V=0) 6 0.242737D+01 0.385136 0.886808 Vib (V=0) 7 0.222345D+01 0.347028 0.799060 Vib (V=0) 8 0.203353D+01 0.308251 0.709774 Vib (V=0) 9 0.188644D+01 0.275644 0.634694 Vib (V=0) 10 0.167057D+01 0.222864 0.513163 Vib (V=0) 11 0.161669D+01 0.208627 0.480381 Vib (V=0) 12 0.157440D+01 0.197116 0.453876 Vib (V=0) 13 0.144389D+01 0.159535 0.367343 Vib (V=0) 14 0.142124D+01 0.152667 0.351528 Vib (V=0) 15 0.138217D+01 0.140560 0.323652 Vib (V=0) 16 0.120027D+01 0.079278 0.182544 Vib (V=0) 17 0.116758D+01 0.067286 0.154931 Vib (V=0) 18 0.110837D+01 0.044686 0.102894 Vib (V=0) 19 0.106313D+01 0.026584 0.061213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.291305D+07 6.464348 14.884711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000049 0.000005295 0.000003799 2 6 -0.000001095 0.000010697 0.000005485 3 6 -0.000001838 0.000014984 0.000007070 4 1 -0.000002625 0.000018751 0.000008198 5 1 -0.000000012 0.000014108 0.000010222 6 1 -0.000003480 0.000015445 0.000004034 7 1 -0.000002948 0.000011740 0.000002390 8 1 0.000000473 0.000010388 0.000008559 9 6 0.000000759 0.000000852 0.000002309 10 1 0.000002439 0.000000591 0.000005459 11 1 -0.000001002 0.000002017 -0.000000678 12 6 0.000001714 -0.000003809 0.000000504 13 6 0.000002857 -0.000009065 -0.000000855 14 6 0.000000296 -0.000008825 -0.000005089 15 1 0.000001300 -0.000012241 -0.000006163 16 1 -0.000000017 -0.000005279 -0.000004116 17 1 -0.000001314 -0.000007461 -0.000008185 18 1 0.000003751 -0.000012542 -0.000001331 19 1 0.000003511 -0.000005148 0.000003430 20 1 -0.000001583 0.000005530 0.000000685 21 1 0.000001838 0.000004284 0.000006933 22 1 -0.000000030 -0.000004198 -0.000003058 23 8 -0.000002863 -0.000002693 -0.000007858 24 6 -0.000001929 -0.000007039 -0.000008992 25 1 -0.000003125 -0.000008909 -0.000012987 26 1 -0.000001768 -0.000006593 -0.000008458 27 1 0.000000347 -0.000010463 -0.000006861 28 35 0.000006394 -0.000010416 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018751 RMS 0.000006631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000371 RMS 0.000000063 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 --- -0.02350 0.00005 0.00090 0.00154 0.00185 Eigenvalues --- 0.00200 0.00226 0.00269 0.00329 0.00714 Eigenvalues --- 0.01058 0.01447 0.01857 0.02275 0.02586 Eigenvalues --- 0.03003 0.03262 0.03500 0.03622 0.03886 Eigenvalues --- 0.03985 0.04021 0.04090 0.04152 0.04377 Eigenvalues --- 0.04714 0.04719 0.05181 0.05565 0.05966 Eigenvalues --- 0.06706 0.06857 0.07078 0.07246 0.07413 Eigenvalues --- 0.07948 0.08218 0.08566 0.09661 0.09922 Eigenvalues --- 0.10940 0.11338 0.11813 0.12486 0.13039 Eigenvalues --- 0.13467 0.13542 0.14611 0.15150 0.16119 Eigenvalues --- 0.16435 0.17159 0.19653 0.22735 0.24330 Eigenvalues --- 0.26464 0.26996 0.27526 0.27716 0.28144 Eigenvalues --- 0.29109 0.30821 0.31466 0.32075 0.32195 Eigenvalues --- 0.32238 0.32409 0.33084 0.33192 0.33325 Eigenvalues --- 0.33389 0.33509 0.33715 0.34477 0.34855 Eigenvalues --- 0.35433 0.36457 0.40192 Eigenvectors required to have negative eigenvalues: R25 R19 R16 R14 D37 1 -0.68742 0.48257 0.34183 -0.12078 -0.11923 R23 D41 A35 D53 D61 1 0.09697 0.09541 -0.08977 -0.08884 -0.08817 Angle between quadratic step and forces= 85.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000548 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 2.89769 -0.00000 0.00000 -0.00000 -0.00000 2.89769 R2 2.89913 -0.00000 0.00000 0.00000 0.00000 2.89913 R3 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R4 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R5 2.89590 0.00000 0.00000 0.00000 0.00000 2.89590 R6 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R9 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R11 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 R12 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 R13 2.89179 0.00000 0.00000 0.00000 0.00000 2.89179 R14 2.73534 0.00000 0.00000 -0.00000 -0.00000 2.73534 R15 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R16 2.33868 -0.00000 0.00000 0.00000 0.00000 2.33868 R17 2.85000 0.00000 0.00000 0.00000 0.00000 2.85001 R18 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R19 4.43126 -0.00000 0.00000 0.00000 0.00000 4.43127 R20 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R21 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R22 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 R23 5.96361 -0.00000 0.00000 -0.00001 -0.00001 5.96360 R24 6.03413 0.00000 0.00000 -0.00001 -0.00001 6.03411 R25 2.75026 0.00000 0.00000 -0.00001 -0.00001 2.75025 R26 2.59098 -0.00000 0.00000 0.00000 0.00000 2.59098 R27 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 R28 2.11624 0.00000 0.00000 -0.00000 -0.00000 2.11624 R29 2.12044 0.00000 0.00000 -0.00000 -0.00000 2.12044 A1 1.98451 0.00000 0.00000 0.00000 0.00000 1.98451 A2 1.91692 -0.00000 0.00000 -0.00000 -0.00000 1.91692 A3 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A4 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A5 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A6 1.85234 0.00000 0.00000 -0.00000 -0.00000 1.85234 A7 1.97697 -0.00000 0.00000 -0.00000 -0.00000 1.97697 A8 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A9 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A10 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A11 1.90938 0.00000 0.00000 0.00000 0.00000 1.90938 A12 1.85042 0.00000 0.00000 0.00000 0.00000 1.85042 A13 1.94683 -0.00000 0.00000 0.00000 0.00000 1.94683 A14 1.93917 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A15 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A16 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87996 0.00000 0.00000 -0.00000 -0.00000 1.87996 A18 1.87604 0.00000 0.00000 0.00000 0.00000 1.87604 A19 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A20 1.89757 0.00000 0.00000 -0.00000 -0.00000 1.89757 A21 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A22 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A23 1.91089 0.00000 0.00000 0.00000 0.00000 1.91090 A24 1.91915 0.00000 0.00000 0.00000 0.00000 1.91915 A25 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 A26 1.93628 -0.00000 0.00000 -0.00000 -0.00000 1.93627 A27 1.82938 -0.00000 0.00000 -0.00000 -0.00000 1.82938 A28 1.94519 -0.00000 0.00000 0.00000 0.00000 1.94519 A29 1.79258 0.00000 0.00000 -0.00000 -0.00000 1.79258 A30 1.87107 0.00000 0.00000 -0.00000 -0.00000 1.87107 A31 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A32 1.99570 -0.00000 0.00000 -0.00000 -0.00000 1.99570 A33 1.93501 0.00000 0.00000 0.00000 0.00000 1.93502 A34 1.98378 -0.00000 0.00000 -0.00000 -0.00000 1.98378 A35 1.78333 -0.00000 0.00000 -0.00001 -0.00001 1.78332 A36 1.61697 -0.00000 0.00000 -0.00000 -0.00000 1.61696 A37 1.95650 -0.00000 0.00000 -0.00000 -0.00000 1.95650 A38 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A39 1.86253 -0.00000 0.00000 0.00000 0.00000 1.86253 A40 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89722 A41 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A42 1.88117 -0.00000 0.00000 -0.00000 -0.00000 1.88117 A43 1.29348 -0.00000 0.00000 0.00000 0.00000 1.29348 A44 1.88380 -0.00000 0.00000 -0.00001 -0.00001 1.88379 A45 3.07724 0.00000 0.00000 0.00000 0.00000 3.07724 A46 1.80112 0.00000 0.00000 0.00000 0.00000 1.80113 A47 1.98785 0.00000 0.00000 -0.00000 -0.00000 1.98785 A48 2.00191 -0.00000 0.00000 -0.00000 -0.00000 2.00190 A49 1.98378 -0.00000 0.00000 -0.00000 -0.00000 1.98378 A50 1.82919 0.00000 0.00000 0.00000 0.00000 1.82919 A51 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A52 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 A53 1.51844 -0.00000 0.00000 0.00000 0.00000 1.51845 A54 0.75849 0.00000 0.00000 0.00000 0.00000 0.75849 D1 3.12442 0.00000 0.00000 -0.00000 -0.00000 3.12442 D2 -1.02519 -0.00000 0.00000 -0.00000 -0.00000 -1.02519 D3 0.99166 -0.00000 0.00000 -0.00000 -0.00000 0.99165 D4 -1.02884 0.00000 0.00000 -0.00000 -0.00000 -1.02884 D5 1.10473 0.00000 0.00000 -0.00000 -0.00000 1.10473 D6 3.12158 0.00000 0.00000 -0.00000 -0.00000 3.12158 D7 0.99408 -0.00000 0.00000 -0.00000 -0.00000 0.99408 D8 3.12765 -0.00000 0.00000 -0.00000 -0.00000 3.12765 D9 -1.13869 -0.00000 0.00000 -0.00000 -0.00000 -1.13869 D10 -1.02572 -0.00000 0.00000 -0.00001 -0.00001 -1.02572 D11 0.99918 -0.00000 0.00000 -0.00001 -0.00001 0.99917 D12 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D13 3.11659 -0.00000 0.00000 -0.00001 -0.00001 3.11658 D14 -1.14170 -0.00000 0.00000 -0.00001 -0.00001 -1.14171 D15 0.98534 -0.00000 0.00000 -0.00001 -0.00001 0.98533 D16 1.10337 -0.00000 0.00000 -0.00001 -0.00001 1.10337 D17 3.12827 -0.00000 0.00000 -0.00001 -0.00001 3.12827 D18 -1.02788 -0.00000 0.00000 -0.00001 -0.00001 -1.02789 D19 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D20 -1.04634 0.00000 0.00000 0.00000 0.00000 -1.04634 D21 1.04158 0.00000 0.00000 0.00000 0.00000 1.04158 D22 1.00755 0.00000 0.00000 0.00000 0.00000 1.00755 D23 3.10480 0.00000 0.00000 0.00000 0.00000 3.10480 D24 -1.09047 0.00000 0.00000 0.00000 0.00000 -1.09047 D25 -1.01257 0.00000 0.00000 0.00000 0.00000 -1.01256 D26 1.08468 0.00000 0.00000 0.00000 0.00000 1.08469 D27 -3.11058 0.00000 0.00000 0.00000 0.00000 -3.11058 D28 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D29 0.87670 -0.00000 0.00000 -0.00000 -0.00000 0.87669 D30 -1.13727 0.00000 0.00000 0.00000 0.00000 -1.13727 D31 1.02477 0.00000 0.00000 0.00000 0.00000 1.02477 D32 -1.25890 -0.00000 0.00000 -0.00000 -0.00000 -1.25890 D33 3.01032 0.00000 0.00000 0.00000 0.00000 3.01032 D34 -1.00814 -0.00000 0.00000 -0.00000 -0.00000 -1.00814 D35 2.99138 -0.00000 0.00000 -0.00000 -0.00000 2.99137 D36 0.97741 -0.00000 0.00000 -0.00000 -0.00000 0.97741 D37 0.94334 -0.00000 0.00000 -0.00000 -0.00000 0.94334 D38 -2.91509 -0.00000 0.00000 -0.00000 -0.00000 -2.91509 D39 -1.11560 0.00000 0.00000 -0.00000 -0.00000 -1.11560 D40 -3.06019 -0.00000 0.00000 -0.00000 -0.00000 -3.06019 D41 -0.63544 0.00000 0.00000 0.00000 0.00000 -0.63544 D42 1.16405 0.00000 0.00000 0.00000 0.00000 1.16406 D43 -1.06214 0.00000 0.00000 -0.00000 -0.00000 -1.06214 D44 1.36262 0.00000 0.00000 -0.00000 -0.00000 1.36262 D45 -3.12108 0.00000 0.00000 0.00000 0.00000 -3.12108 D46 -0.36149 -0.00000 0.00000 -0.00009 -0.00009 -0.36158 D47 1.81150 0.00000 0.00000 -0.00009 -0.00009 1.81141 D48 -2.42034 0.00000 0.00000 -0.00009 -0.00009 -2.42043 D49 3.09425 -0.00000 0.00000 0.00000 0.00000 3.09425 D50 -1.04847 0.00000 0.00000 -0.00000 -0.00000 -1.04847 D51 1.00807 -0.00000 0.00000 -0.00000 -0.00000 1.00807 D52 0.66489 -0.00000 0.00000 -0.00000 -0.00000 0.66489 D53 2.80535 0.00000 0.00000 -0.00000 -0.00000 2.80535 D54 -1.42129 -0.00000 0.00000 -0.00000 -0.00000 -1.42130 D55 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D56 1.08793 0.00000 0.00000 0.00000 0.00000 1.08793 D57 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D58 1.80416 0.00000 0.00000 0.00000 0.00000 1.80416 D59 -0.42574 0.00000 0.00000 -0.00000 -0.00000 -0.42574 D60 -2.43107 0.00000 0.00000 0.00000 0.00000 -2.43107 D61 -0.73265 -0.00000 0.00000 -0.00000 -0.00000 -0.73265 D62 1.44102 -0.00000 0.00000 -0.00000 -0.00000 1.44101 D63 -2.77808 -0.00000 0.00000 -0.00000 -0.00000 -2.77808 D64 0.33442 0.00000 0.00000 0.00001 0.00001 0.33442 D65 -1.78401 0.00000 0.00000 0.00001 0.00001 -1.78401 D66 2.44087 0.00000 0.00000 0.00001 0.00001 2.44088 D67 0.61762 0.00000 0.00000 0.00000 0.00000 0.61762 D68 -2.61118 -0.00000 0.00000 -0.00000 -0.00000 -2.61119 D69 -2.90945 -0.00000 0.00000 0.00009 0.00009 -2.90936 D70 2.28046 0.00000 0.00000 0.00000 0.00000 2.28046 D71 -1.89511 0.00000 0.00000 0.00000 0.00000 -1.89510 D72 0.19990 -0.00000 0.00000 0.00000 0.00000 0.19990 D73 0.74208 0.00000 0.00000 0.00000 0.00000 0.74208 D74 -1.43220 0.00000 0.00000 0.00000 0.00000 -1.43220 D75 2.93603 -0.00000 0.00000 0.00000 0.00000 2.93603 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000021 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-5.154125D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5342 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0964 -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) 1.1015 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0993 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4475 -DE/DX = 0.0 ! ! R15 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2376 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5082 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(13,28) 2.3449 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1 -DE/DX = 0.0 ! ! R23 R(16,28) 3.1558 -DE/DX = 0.0 ! ! R24 R(17,27) 3.1931 -DE/DX = 0.0 ! ! R25 R(22,23) 1.4554 -DE/DX = 0.0 ! ! R26 R(23,24) 1.3711 -DE/DX = 0.0 ! ! R27 R(24,25) 1.1173 -DE/DX = 0.0 ! ! R28 R(24,26) 1.1199 -DE/DX = 0.0 ! ! R29 R(24,27) 1.1221 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.704 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.8314 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.037 -DE/DX = 0.0 ! ! A4 A(9,1,20) 108.6937 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.1663 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2723 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2572 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.2203 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4141 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.3992 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5454 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.106 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.115 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.684 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7138 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4894 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.9244 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.7226 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.2419 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3312 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4862 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9591 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.5522 -DE/DX = 0.0 ! ! A26 A(9,12,19) 110.9404 -DE/DX = 0.0 ! ! A27 A(9,12,22) 104.8156 -DE/DX = 0.0 ! ! A28 A(13,12,19) 111.4512 -DE/DX = 0.0 ! ! A29 A(13,12,22) 102.7071 -DE/DX = 0.0 ! ! A30 A(19,12,22) 107.2044 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.9613 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.3454 -DE/DX = 0.0 ! ! A33 A(12,13,28) 110.868 -DE/DX = 0.0 ! ! A34 A(14,13,18) 113.6621 -DE/DX = 0.0 ! ! A35 A(14,13,28) 102.1772 -DE/DX = 0.0 ! ! A36 A(18,13,28) 92.6453 -DE/DX = 0.0 ! ! A37 A(13,14,15) 112.099 -DE/DX = 0.0 ! ! A38 A(13,14,16) 112.1877 -DE/DX = 0.0 ! ! A39 A(13,14,17) 106.7153 -DE/DX = 0.0 ! ! A40 A(15,14,16) 108.7024 -DE/DX = 0.0 ! ! A41 A(15,14,17) 109.2179 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.783 -DE/DX = 0.0 ! ! A43 A(14,16,28) 74.111 -DE/DX = 0.0 ! ! A44 A(14,17,27) 107.9336 -DE/DX = 0.0 ! ! A45 A(12,22,23) 176.313 -DE/DX = 0.0 ! ! A46 A(22,23,24) 103.1968 -DE/DX = 0.0 ! ! A47 A(23,24,25) 113.8952 -DE/DX = 0.0 ! ! A48 A(23,24,26) 114.7007 -DE/DX = 0.0 ! ! A49 A(23,24,27) 113.6621 -DE/DX = 0.0 ! ! A50 A(25,24,26) 104.8046 -DE/DX = 0.0 ! ! A51 A(25,24,27) 104.2449 -DE/DX = 0.0 ! ! A52 A(26,24,27) 104.406 -DE/DX = 0.0 ! ! A53 A(17,27,24) 87.0005 -DE/DX = 0.0 ! ! A54 A(13,28,16) 43.4583 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.0163 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.7392 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.8177 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -58.948 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 63.2965 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.8533 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 56.9568 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.2013 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -65.2419 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -58.7692 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 57.2489 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 179.119 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 178.5674 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -65.4145 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 56.4556 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 63.2187 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 179.2368 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -58.8931 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.8854 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -59.9511 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.6779 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.7283 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8918 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.4792 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.0157 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.1478 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.2232 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) -178.9243 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 50.231 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -65.1609 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 58.7151 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -72.1297 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) 172.4784 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -57.7619 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 171.3933 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 56.0014 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) 54.0494 -DE/DX = 0.0 ! ! D38 D(9,12,13,18) -167.0226 -DE/DX = 0.0 ! ! D39 D(9,12,13,28) -63.9193 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -175.3359 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) -36.4079 -DE/DX = 0.0 ! ! D42 D(19,12,13,28) 66.6954 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) -60.8559 -DE/DX = 0.0 ! ! D44 D(22,12,13,18) 78.0721 -DE/DX = 0.0 ! ! D45 D(22,12,13,28) -178.8246 -DE/DX = 0.0 ! ! D46 D(9,12,22,23) -20.7121 -DE/DX = 0.0 ! ! D47 D(13,12,22,23) 103.7911 -DE/DX = 0.0 ! ! D48 D(19,12,22,23) -138.6752 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) 177.2873 -DE/DX = 0.0 ! ! D50 D(12,13,14,16) -60.0731 -DE/DX = 0.0 ! ! D51 D(12,13,14,17) 57.7579 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) 38.0953 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 160.7349 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -81.434 -DE/DX = 0.0 ! ! D55 D(28,13,14,15) -60.306 -DE/DX = 0.0 ! ! D56 D(28,13,14,16) 62.3336 -DE/DX = 0.0 ! ! D57 D(28,13,14,17) -179.8353 -DE/DX = 0.0 ! ! D58 D(12,13,28,16) 103.3707 -DE/DX = 0.0 ! ! D59 D(14,13,28,16) -24.3929 -DE/DX = 0.0 ! ! D60 D(18,13,28,16) -139.29 -DE/DX = 0.0 ! ! D61 D(13,14,16,28) -41.9777 -DE/DX = 0.0 ! ! D62 D(15,14,16,28) 82.5642 -DE/DX = 0.0 ! ! D63 D(17,14,16,28) -159.1722 -DE/DX = 0.0 ! ! D64 D(13,14,17,27) 19.1608 -DE/DX = 0.0 ! ! D65 D(15,14,17,27) -102.2164 -DE/DX = 0.0 ! ! D66 D(16,14,17,27) 139.8518 -DE/DX = 0.0 ! ! D67 D(14,16,28,13) 35.3869 -DE/DX = 0.0 ! ! D68 D(14,17,27,24) -149.6098 -DE/DX = 0.0 ! ! D69 D(12,22,23,24) -166.6991 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 130.6607 -DE/DX = 0.0 ! ! D71 D(22,23,24,26) -108.5817 -DE/DX = 0.0 ! ! D72 D(22,23,24,27) 11.4535 -DE/DX = 0.0 ! ! D73 D(23,24,27,17) 42.5181 -DE/DX = 0.0 ! ! D74 D(25,24,27,17) -82.0592 -DE/DX = 0.0 ! ! D75 D(26,24,27,17) 168.2223 -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 0.182857D+01 0.464777D+01 0.155033D+02 x 0.141056D+00 0.358529D+00 0.119593D+01 y -0.133984D+01 -0.340553D+01 -0.113596D+02 z 0.123637D+01 0.314255D+01 0.104824D+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 0.174338D+03 0.258342D+02 0.287444D+02 aniso 0.111621D+03 0.165405D+02 0.184038D+02 xx 0.169982D+03 0.251887D+02 0.280262D+02 yx 0.502943D+02 0.745285D+01 0.829241D+01 yy 0.213348D+03 0.316150D+02 0.351764D+02 zx 0.149733D+02 0.221882D+01 0.246877D+01 zy 0.533387D+01 0.790398D+00 0.879436D+00 zz 0.139683D+03 0.206988D+02 0.230305D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08433395 0.35248303 -0.01080518 6 -0.11983115 1.85007381 2.46963282 6 2.50456071 2.74826477 3.30154273 1 2.41677530 3.81466998 5.07580748 1 3.78508475 1.14360296 3.59377089 1 3.36242804 3.97716828 1.86863170 1 -1.37762050 3.49098727 2.26152943 1 -0.95372546 0.67440560 3.96675828 6 -2.69657316 -0.59467060 -0.83786968 1 -3.50903751 -1.81517149 0.63956504 1 -3.97169665 1.03579994 -1.01514423 6 -2.59422450 -2.04418064 -3.33804556 6 -4.92804984 -3.01653857 -4.38200714 6 -7.11082015 -1.22857368 -4.78353261 1 -8.72906447 -2.16317671 -5.66098305 1 -7.73073552 -0.34621693 -3.02161275 1 -6.42600719 0.27794380 -6.04134009 1 -4.67481889 -4.36519039 -5.91116670 1 -1.11978001 -3.50140159 -3.29001853 1 0.71057595 1.52444864 -1.53016759 1 1.19770728 -1.27320271 0.19622019 1 -1.94390253 -0.45414519 -4.92496029 8 -1.23464312 1.54136551 -6.67960978 6 -0.81983902 0.26193106 -8.89414368 1 -1.80356080 1.10052123 -10.56349821 1 1.21153646 0.13136913 -9.47287174 1 -1.48679229 -1.75044606 -8.85211642 35 -6.70203319 -6.07138532 -1.70675073 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182857D+01 0.464777D+01 0.155033D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.182857D+01 0.464777D+01 0.155033D+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 0.174338D+03 0.258342D+02 0.287444D+02 aniso 0.111621D+03 0.165405D+02 0.184038D+02 xx 0.170901D+03 0.253249D+02 0.281778D+02 yx 0.475725D+02 0.704952D+01 0.784364D+01 yy 0.182107D+03 0.269855D+02 0.300254D+02 zx -0.256592D+02 -0.380231D+01 -0.423064D+01 zy -0.344390D+02 -0.510333D+01 -0.567822D+01 zz 0.170004D+03 0.251920D+02 0.280299D+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) TS cis 2-bromoheptane\\-1,1\C,-0.0386202658,0 .1294646042,0.1362484956\C,0.0706395894,-0.2942869836,1.6058700053\C,1 .5044647769,-0.2469622877,2.1446611838\H,1.5496322188,-0.5529222667,3. 1965616158\H,2.1629774007,-0.9145797541,1.5747553085\H,1.920253964,0.7 659518672,2.0734455446\H,-0.5718041218,0.354156457,2.2190037469\H,-0.3 28937403,-1.3125243931,1.7197243348\C,-1.4667133162,0.0628672745,-0.42 02899013\H,-1.8565941446,-0.963478091,-0.3317391203\H,-2.1172251931,0. 6952917262,0.2005327845\C,-1.5406702255,0.5127585088,-1.8810596579\C,- 2.831259706,0.5261638232,-2.5363411873\C,-3.9667160702,1.2859897637,-1 .897637249\H,-4.8725098881,1.2611808749,-2.5079128672\H,-4.2059282065, 0.9091227338,-0.8997949148\H,-3.630076389,2.3277723078,-1.7914947699\H ,-2.7842192004,0.6385213837,-3.6167355629\H,-0.7872410568,-0.003680760 1,-2.4890873727\H,0.3394265057,1.1542967755,0.0145935571\H,0.616839156 8,-0.5126510225,-0.4723565301\H,-1.2341616364,1.7115732859,-1.85887983 35\O,-0.8961868687,3.1223173435,-1.741901805\C,-0.7906914022,3.5282014 861,-3.0472788909\H,-1.3625863172,4.45954508,-3.2792588364\H,0.2544959 639,3.7418872003,-3.3878930469\H,-1.1765696964,2.7761991262,-3.7852964 565\Br,-3.7119855943,-1.6415551272,-2.6912127086\\Version=ES64L-G16Rev C.01\State=1-A\HF=-2962.6982685\RMSD=4.038e-09\RMSF=6.631e-06\ZeroPoin t=0.2433555\Thermal=0.2579838\ETot=-2962.4402848\HTot=-2962.4393406\GT ot=-2962.4989957\Dipole=0.1410563,-1.3398396,1.2363727\DipoleDeriv=0.1 672185,-0.0035989,-0.0319794,-0.0272056,0.2254124,0.0382343,-0.0634642 ,0.0517187,0.1078907,0.1205264,0.0012086,-0.084729,-0.0109873,0.244936 9,0.0093585,0.0030442,0.0260136,0.1804191,0.1125877,-0.0015191,-0.0156 29,0.0170586,0.1664443,0.0259277,-0.0925469,0.0100251,0.0749803,-0.003 9506,0.0036773,-0.0585757,0.0104685,0.0482726,0.0810633,-0.0709178,0.0 767358,-0.2300015,-0.0852712,0.0889895,0.0509228,0.1065081,-0.0376998, -0.0852059,0.0981999,-0.099273,-0.0127917,-0.0248599,-0.0821162,-0.018 3964,-0.1187727,-0.17401,0.0043135,0.0065132,0.0293252,0.065088,-0.106 4006,0.1036735,0.091767,0.112743,-0.0451113,-0.0933806,0.0662918,-0.07 43753,-0.0882089,-0.0387728,-0.1133923,0.0000065,-0.1102968,-0.2016275 ,0.0561981,-0.0221363,0.0252126,0.0006658,0.1913875,0.0633448,-0.00821 6,0.2092167,0.4627121,0.0989058,0.0576883,0.0839177,0.2020866,-0.01254 78,-0.0755807,0.0178772,-0.0572069,-0.157287,0.0740926,-0.0792306,-0.0 17939,-0.0287001,-0.083086,0.0926493,0.092817,0.0857561,-0.0504529,-0. 1040384,0.0942817,-0.0849782,-0.0852694,-1.0085473,-1.227481,-0.331451 ,-0.9793652,-1.339764,-0.0916522,-0.3994289,-0.3865397,-0.0335616,1.57 11901,1.5000242,0.3596751,1.1487783,2.3041404,0.4847521,0.3190431,0.58 76411,0.2636972,0.0102411,0.0241113,0.0455745,0.0593356,-0.2391282,-0. 0913719,0.0619406,-0.0556767,0.0695639,-0.1298116,0.0248993,-0.0820814 ,-0.0066661,0.0884597,-0.0098391,-0.1090934,-0.0020341,-0.0055444,0.04 24922,-0.0002332,0.0368495,-0.0202695,0.068284,0.0777586,0.0570562,0.0 659265,-0.1020063,0.0807127,0.0215164,-0.0081743,-0.0076797,-0.106085, -0.0262123,0.0307463,-0.0505884,0.0796768,-0.0215737,-0.0192484,-0.018 5993,-0.0677657,-0.1411954,-0.0145209,-0.0133052,0.0009439,-0.1319997, -0.0658539,0.1471315,0.093177,0.2817054,0.1553241,-0.0267888,0.0579827 ,-0.0558827,-0.0976235,-0.0135759,-0.1042515,0.0151205,-0.1129703,-0.1 480291,0.0109563,0.0141126,0.0010022,0.0364716,-0.1108972,0.0983422,0. 0757492,0.1191534,-0.047797,-0.0837918,0.0903717,-0.0803105,-0.0936561 ,0.3205239,0.5152751,-0.0760142,1.1788654,2.2213755,-0.0517138,0.04872 7,0.1451812,0.046305,-0.8826841,-0.4087009,0.0625494,-0.8612488,-2.237 69,0.2329251,0.2495493,0.5907899,-1.3491169,0.7901133,0.141956,-0.0726 944,0.1491701,0.9041717,-0.1564209,-0.6495367,-1.1660074,1.2356941,-0. 1467824,0.2311532,-0.0581753,0.0841666,-0.5586236,0.1349112,0.0664902, 0.3322979,-0.1024948,-0.5487497,-0.2372604,0.1888074,-0.1490505,-0.167 4325,0.0617596,0.2778795,0.2313173,-0.147533,-0.1058181,-0.1161262,-0. 1255276,-0.0566566,-0.139554,-0.2500714,0.0071038,-0.0067846,-0.28819, -1.0178106,-0.6684433,-0.1406503,-0.9767843,-2.0980464,-0.3061489,-0.1 073621,-0.1776593,-0.5658413\Polar=169.981843,50.294304,213.3483616,14 .973337,5.3338693,139.6826\Quadrupole=4.2670581,-13.9814466,9.7143885, -14.5651777,-3.4128184,-2.4633792\PG=C01 [X(C8H18Br1O1)]\NImag=1\\0.50 574324,-0.00127760,0.58438821,-0.03668295,0.01813828,0.49372868,-0.079 80219,0.00029591,-0.00138553,0.51212894,-0.00018116,-0.09016192,0.0293 9528,-0.00041165,0.58146102,-0.00040109,0.02939342,-0.17905031,-0.0370 5324,0.02528746,0.48816860,-0.00273532,0.00160553,-0.00641923,-0.18216 432,-0.00430108,-0.03525278,0.48528063,0.00997113,-0.00015656,0.002958 35,-0.00438534,-0.08080500,-0.00151230,-0.00291165,0.56991009,-0.03400 902,-0.00113961,-0.01404808,-0.03475972,-0.00153036,-0.09250588,-0.030 48857,-0.00339388,0.56552118,-0.00668125,-0.00106695,0.00003454,0.0003 1090,0.00992735,-0.03248973,-0.04854678,0.00189702,-0.00585826,0.05180 299,0.00007024,0.00059392,-0.00015996,-0.00003960,-0.00082752,-0.00232 140,0.00215778,-0.07030804,0.07054472,-0.00203458,0.07035018,-0.003633 08,-0.00069609,0.00099886,0.00112001,0.00253121,-0.00947393,-0.0067534 7,0.07039083,-0.28995616,0.00889479,-0.07791149,0.31417023,0.00114800, 0.00000677,0.00185065,-0.01991087,0.02040930,0.01721780,-0.13757273,0. 09295482,0.08015931,0.00047674,-0.00159413,-0.00033126,0.15180384,0.00 000870,-0.00000837,-0.00023373,-0.00139588,0.00110906,0.00150245,0.093 31640,-0.14763305,-0.08326723,-0.00697909,0.00663201,0.00489536,-0.103 25436,0.15565216,-0.00028813,0.00073898,0.00133748,-0.00701531,0.00833 959,0.00621618,0.08065253,-0.08344331,-0.12148794,0.01831647,-0.020467 39,-0.01572585,-0.08728201,0.09280353,0.12798771,0.00125289,-0.0006828 1,0.00153505,-0.01255601,-0.03111171,0.00211732,-0.08297326,-0.0871166 8,0.00705457,-0.00032555,0.00127329,0.00052789,0.00789697,0.01843067,- 0.00273636,0.09097142,0.00032614,0.00048008,0.00019725,-0.00032141,0.0 0000383,-0.00008193,-0.08765548,-0.27281016,0.01633203,-0.00221262,-0. 00758164,0.00058937,-0.00700047,-0.01801943,0.00206102,0.09764993,0.29 507142,0.00015477,-0.00124970,0.00080829,-0.00394580,-0.01129527,0.000 08265,0.00721780,0.01661879,-0.05132953,0.01179138,0.03026598,-0.00067 979,-0.00756650,-0.01682306,0.00129101,-0.00571208,-0.01845996,0.04965 312,0.00033873,-0.00125253,-0.00069415,-0.13147791,0.08490936,0.079967 43,-0.02020840,0.01987880,0.01710763,0.00141092,-0.00002886,-0.0002445 7,-0.00597294,-0.00044145,-0.00256106,0.00143199,-0.00051056,0.0004647 2,0.14546691,-0.00572656,0.00580164,0.00617531,0.08550960,-0.14195311, -0.08310080,-0.00144749,0.00089836,0.00128273,0.00025800,-0.00003203,0 .00025202,-0.00047164,0.00146644,0.00026888,0.00032544,0.00080338,0.00 048503,-0.09549450,0.14969259,0.01854217,-0.02040151,-0.02064138,0.080 32813,-0.08290062,-0.12504731,-0.00815146,0.00825474,0.00676188,0.0007 5160,0.00020375,0.00075044,-0.00300923,-0.00008323,0.00000029,0.000722 15,-0.00004060,0.00020695,-0.08620581,0.09071906,0.13936704,-0.0000005 5,0.00145382,0.00013328,-0.08048205,-0.08026049,0.00990933,-0.01315466 ,-0.03076346,0.00215755,0.00141447,0.00046565,0.00003239,0.00144472,0. 00030333,0.00076815,-0.00608001,-0.00025404,-0.00249152,0.00731842,0.0 1798245,-0.00247528,0.08821731,-0.00297869,-0.00960081,0.00151373,-0.0 8094909,-0.26603448,0.02088394,0.00024874,0.00013249,-0.00016198,-0.00 031067,0.00036286,-0.00053209,-0.00049075,0.00074945,0.00007246,0.0000 1732,0.00158915,-0.00004125,-0.00651977,-0.01898132,0.00154266,0.09054 010,0.28887440,0.01096507,0.03256842,-0.00500104,0.00991946,0.02076680 ,-0.05163165,-0.00473111,-0.01176825,0.00042858,0.00067133,-0.00025039 ,0.00034142,0.00038836,0.00057424,0.00028093,-0.00287369,0.00018840,-0 .00001296,-0.00707340,-0.01723857,0.00170957,-0.00742345,-0.02567008,0 .05708833,-0.17565463,-0.00703501,-0.03094255,-0.00159085,0.00205873,- 0.00629057,-0.00014892,-0.00041055,0.00158281,0.00082136,-0.00019530,0 .00075600,0.00013264,-0.00013677,-0.00023122,0.00001684,0.00017060,-0. 00010202,0.00066450,-0.00025383,0.00170424,0.00049999,-0.00051557,0.00 134373,0.50529177,-0.00729263,-0.08075992,-0.00253597,0.01008786,-0.00 059914,0.00272923,-0.00033600,-0.00087373,0.00205902,0.00069337,0.0004 5304,0.00052570,-0.00023973,0.00008870,0.00001084,0.00023469,0.0003759 9,-0.00000891,-0.00056141,0.00025061,-0.00070901,0.00089672,0.00019419 ,0.00056551,-0.00433259,0.56761254,-0.03176653,-0.00167454,-0.08865762 ,-0.03275250,-0.00151351,-0.01361380,0.00098778,0.00175763,-0.00579657 ,-0.00194543,0.00007385,-0.00068173,-0.00015006,0.00025363,0.00017918, 0.00005910,-0.00018568,0.00001643,-0.00048365,-0.00019196,0.00121113,- 0.00010240,-0.00064845,0.00147187,-0.03914323,0.02850615,0.48417453,-0 .01261152,-0.03090683,0.00104746,0.00097208,-0.00076131,0.00143688,0.0 0002644,0.00026568,0.00006049,-0.00000971,0.00009227,-0.00005126,-0.00 003145,-0.00000563,0.00002017,0.00016902,0.00010948,0.00006611,0.00001 435,0.00006485,-0.00013571,0.00024590,0.00072142,-0.00054305,-0.078706 10,-0.07663916,0.00738268,0.08479246,-0.00033177,-0.00078419,0.0000522 6,0.00030820,0.00033103,0.00015140,0.00011093,0.00041258,-0.00016472,- 0.00008953,-0.00001103,-0.00005696,-0.00000747,-0.00001250,0.00000405, 0.00013078,-0.00006043,0.00010597,-0.00002647,0.00003241,0.00003067,-0 .00014222,0.00030428,-0.00067033,-0.07702060,-0.26386500,0.01176585,0. 08699055,0.28812432,-0.00357463,-0.01090187,-0.00014373,-0.00004572,-0 .00107899,0.00078233,-0.00004607,0.00002645,-0.00000251,0.00000519,0.0 0003634,-0.00001399,0.00000695,-0.00000034,-0.00000076,0.00004941,0.00 009388,-0.00005116,-0.00001306,-0.00001127,-0.00001708,0.00002082,0.00 029785,-0.00001338,0.00878566,0.01493162,-0.04751094,-0.00583940,-0.01 899298,0.05352718,-0.02131466,0.01990566,0.01712832,0.00104843,0.00013 902,0.00174023,0.00013347,-0.00031031,-0.00014926,0.00000719,-0.000041 99,-0.00009365,0.00023717,-0.00007746,0.00003484,-0.00002849,-0.000006 00,0.00002094,0.00031129,-0.00020814,-0.00104473,0.00000994,0.00001829 ,-0.00015584,-0.13262680,0.08405574,0.08177025,0.00725980,-0.00630416, -0.00687773,0.14979078,-0.00104610,0.00063689,0.00108550,0.00003527,0. 00007919,-0.00027382,-0.00013504,0.00009669,0.00027219,0.00007598,-0.0 0001289,0.00003677,-0.00008004,-0.00002053,-0.00005522,-0.00001101,-0. 00000814,-0.00000659,0.00011214,0.00003321,0.00044195,0.00002077,0.000 00987,-0.00004531,0.08489065,-0.13786502,-0.08210218,0.01878208,-0.018 50475,-0.01723581,-0.09526659,0.14505976,-0.00752496,0.00753924,0.0059 6595,-0.00037285,0.00055689,0.00108141,-0.00015638,0.00008425,0.000237 77,0.00009533,-0.00003063,0.00001758,0.00001325,-0.00005341,-0.0001568 6,0.00001946,0.00000467,-0.00000161,0.00009763,-0.00025365,0.00015065, 0.00001543,0.00003526,-0.00000981,0.08176818,-0.08136355,-0.12545688,- 0.00169420,0.00075546,0.00120831,-0.08873536,0.08918175,0.14070769,-0. 00078612,0.01093350,-0.03301191,-0.00701602,-0.00082093,-0.00014856,0. 00079980,0.00063588,-0.00229685,-0.00094702,0.00002061,-0.00054337,-0. 00002899,0.00008106,0.00013572,-0.00003794,-0.00013547,0.00005792,0.00 028139,-0.00035955,-0.00022916,0.00003445,0.00026984,0.00004477,-0.079 64321,0.01394363,0.00781679,0.00025414,-0.00108798,0.00512739,0.001272 63,-0.00806288,0.01979319,0.54718620,0.00236654,-0.00080281,0.00054942 ,-0.00038017,-0.00000851,-0.00012550,-0.00009115,0.00048119,-0.0001478 1,-0.00010245,0.00001831,-0.00008211,-0.00006713,-0.00000776,-0.000010 58,0.00008351,-0.00001645,0.00005362,-0.00011184,0.00008383,0.00025510 ,0.00010687,0.00039015,-0.00031712,0.00551356,-0.07606325,0.02586564,0 .00050444,-0.00985164,0.03056327,-0.00166749,0.00623221,-0.01727796,-0 .11758400,0.35476020,-0.00625969,0.00314939,-0.01567003,-0.00072842,-0 .00049173,0.00001897,0.00036893,0.00013400,0.00010865,-0.00003025,-0.0 0000842,0.00003597,-0.00006266,0.00000786,-0.00000951,-0.00002543,-0.0 0001529,-0.00001394,-0.00016215,0.00008681,0.00000207,0.00000076,0.000 00109,0.00003930,0.00479578,0.04022939,-0.17130045,0.00048886,0.005726 21,-0.00863982,-0.00000574,0.00585558,-0.01928441,-0.01013279,0.015186 91,0.51172482,-0.00166959,-0.00066222,0.00149149,0.00154009,0.00006908 ,-0.00006725,-0.00032419,-0.00014832,0.00058163,0.00031680,-0.00002240 ,0.00023969,0.00006136,-0.00002388,-0.00004840,0.00006247,0.00005134,- 0.00001853,-0.00006783,0.00007651,0.00006318,-0.00002224,-0.00004796,0 .00001264,-0.00098039,-0.00870286,-0.01458502,0.00068487,-0.00311603,0 .00622567,-0.00028809,0.00120424,0.00134566,-0.21516822,0.05740700,-0. 06380531,0.48243847,-0.00177268,-0.00141872,0.00196818,0.00114199,0.00 060720,-0.00014666,-0.00024216,-0.00012416,0.00049941,0.00025251,-0.00 001916,0.00017540,0.00004688,-0.00001629,-0.00004546,0.00003845,0.0000 3720,-0.00001695,-0.00004761,0.00001690,0.00014977,-0.00001892,-0.0000 7305,-0.00001001,0.00774059,-0.00735211,-0.00027436,0.00111725,-0.0018 9829,0.00453270,-0.00062102,0.00065506,-0.00020846,0.04438804,-0.03467 904,0.01224995,-0.13092995,0.18037042,0.00180361,0.00173374,-0.0059832 1,-0.00196021,-0.00014098,0.00016287,0.00010672,0.00021773,-0.00059413 ,-0.00021315,0.00000103,-0.00011133,-0.00000281,0.00001931,0.00001967, 0.00000730,-0.00002766,0.00001059,0.00004661,-0.00008858,0.00007738,0. 00003892,0.00006480,0.00005543,-0.03267575,-0.00396007,-0.01826765,-0. 00043581,-0.00074240,0.00206142,-0.00009723,-0.00043638,0.00068619,-0. 07406629,0.01895274,-0.13622115,0.01535111,-0.01842054,0.62570339,0.00 000827,0.00033667,0.00047652,0.00004940,-0.00008043,0.00001497,0.00002 409,0.00001893,-0.00001198,-0.00001656,0.00000124,-0.00001282,-0.00000 450,-0.00000228,0.00000360,-0.00000493,-0.00000598,0.00000242,0.000011 19,0.00000685,-0.00002507,0.00000251,0.00001741,-0.00001240,-0.0001198 7,-0.00203832,-0.00075214,0.00013110,0.00030547,0.00019892,-0.00116646 ,0.00087469,-0.00012066,-0.02380294,0.01472104,0.01243967,-0.16107249, 0.05337796,0.04650569,0.55770427,0.00000981,0.00035843,-0.00022593,-0. 00009669,-0.00006776,0.00003036,0.00001633,0.00002782,-0.00005330,-0.0 0002258,0.00000066,-0.00001904,-0.00000359,0.00000092,0.00000351,0.000 00002,-0.00000377,0.00000210,-0.00000009,0.00000242,-0.00001128,0.0000 0011,0.00001901,-0.00000950,-0.00142023,-0.00166287,-0.00153366,-0.000 16326,0.00010959,0.00042335,-0.00001135,0.00043992,0.00037583,0.002669 76,0.00243765,0.00042893,0.05926432,-0.08923080,-0.02558872,0.03660566 ,0.50492127,-0.00002791,0.00017553,-0.00013989,-0.00004517,-0.00004490 ,0.00000133,0.00002126,0.00000525,-0.00003049,-0.00001532,0.00000083,- 0.00000994,0.00000284,0.00000009,0.00000558,-0.00000062,-0.00000127,0. 00000229,0.00000810,-0.00000298,-0.00004199,0.00000362,0.00000934,-0.0 0000689,-0.00075382,0.00057882,0.00139887,0.00006357,-0.00006313,-0.00 002972,-0.00008922,-0.00019635,-0.00021641,-0.00660677,0.00906934,0.01 253581,0.03759828,-0.02502835,-0.11589741,0.03337214,-0.02826483,0.575 43125,0.00008851,0.00005859,-0.00019588,-0.00008991,-0.00004118,0.0000 2586,0.00002327,0.00001451,-0.00004112,-0.00002268,0.00000196,-0.00001 687,-0.00000409,0.00000135,0.00000432,-0.00000357,-0.00000403,0.000001 98,0.00000405,-0.00000144,-0.00001875,0.00000423,0.00001007,-0.0000053 9,0.00001578,-0.00004014,0.00076006,-0.00001436,0.00006486,-0.00011827 ,0.00016954,-0.00014933,-0.00010093,-0.00231604,0.00293078,0.00355834, -0.02039158,-0.00391340,-0.01518052,-0.23287022,-0.00569566,-0.1256573 9,0.25334803,-0.00002458,-0.00007765,-0.00000485,0.00003003,0.00001939 ,-0.00001828,-0.00000932,-0.00000739,0.00001664,0.00000922,-0.00000066 ,0.00000754,0.00000133,0.00000009,-0.00000171,0.00000178,0.00000181,-0 .00000079,-0.00000423,0.00000077,0.00000704,-0.00000282,-0.00000510,0. 00000340,-0.00001064,0.00023667,-0.00012970,-0.00002396,-0.00002866,-0 .00003209,0.00000651,-0.00008768,-0.00007856,0.00089658,-0.00101694,-0 .00274673,0.01744995,-0.00188519,0.01205416,-0.00905156,-0.04743247,-0 .00452987,0.00584719,0.04770322,-0.00004715,0.00013295,0.00028712,0.00 001205,-0.00000390,0.00003528,0.00000517,0.00000445,-0.00000389,-0.000 00340,0.00000026,-0.00000558,-0.00000103,-0.00000044,0.00000056,-0.000 00076,-0.00000101,0.00000064,0.00000664,0.00000011,0.00000531,0.000002 00,0.00000352,-0.00000305,0.00005037,-0.00035155,-0.00050799,0.0000089 0,-0.00000458,0.00004282,-0.00015449,0.00029018,0.00040659,0.00181345, -0.00161558,-0.00115880,0.01490487,0.00064217,0.00938977,-0.12921628,- 0.00324485,-0.13860987,0.13727202,0.00654474,0.14578954,0.00002509,-0. 00021797,-0.00030223,0.00003314,0.00003830,-0.00007011,-0.00001982,-0. 00001399,0.00003360,0.00001791,-0.00000119,0.00001561,0.00000270,-0.00 000022,-0.00000288,0.00000250,0.00000352,-0.00000155,-0.00001252,-0.00 000035,0.00000357,-0.00000652,-0.00001009,0.00000295,-0.00036447,0.000 61401,0.00004230,-0.00006197,0.00011877,-0.00014417,-0.00104560,-0.000 02433,-0.00104128,-0.00031430,-0.00069316,-0.00026364,-0.00250914,-0.0 1097457,0.02411835,-0.06245353,-0.01896256,0.05058528,0.00755961,0.010 31573,-0.02463771,0.06419188,0.00004301,-0.00015469,-0.00008193,-0.000 00324,0.00001038,0.00000231,0.00000368,-0.00000396,-0.00000015,-0.0000 0075,0.00000063,0.00000023,0.00000132,-0.00000003,0.00000085,-0.000000 55,0.00000034,0.00000037,-0.00000170,-0.00000175,-0.00000854,-0.000000 24,-0.00000293,-0.00000135,0.00037183,0.00061268,0.00073056,-0.0000123 8,-0.00014886,-0.00008007,0.00044303,-0.00020987,-0.00005411,-0.000901 83,-0.00027646,0.00068561,0.00377401,0.00445681,-0.02069631,-0.0214421 3,-0.07918144,0.09085374,0.00061651,-0.00029000,-0.00219670,0.01961922 ,0.08513972,-0.00005890,0.00011519,0.00027945,0.00002696,-0.00000642,0 .00003059,0.00000344,0.00000037,0.00000349,-0.00000065,0.00000014,-0.0 0000256,-0.00000072,-0.00000074,-0.00000054,-0.00000167,-0.00000134,0. 00000009,0.00000601,-0.00000105,0.00000492,0.00000096,0.00000036,-0.00 000220,-0.00020227,-0.00031048,-0.00068175,0.00006733,0.00007991,0.000 08815,-0.00124427,0.00061188,0.00029432,-0.00071734,-0.00049546,0.0000 0407,0.00399427,0.00314644,-0.01394879,0.05114444,0.08796332,-0.272386 99,0.00408321,0.00629137,-0.01518951,-0.05812779,-0.09560177,0.2957760 9,0.00005926,-0.00004841,0.00010176,-0.00000933,-0.00000081,0.00000710 ,0.00000336,-0.00000004,-0.00000527,-0.00000316,0.00000027,-0.00000240 ,-0.00000103,0.00000033,0.00000046,-0.00000279,-0.00000106,-0.00000136 ,0.00000169,-0.00000079,-0.00000231,0.00000079,-0.00000374,0.00000308, 0.00041538,0.00069260,0.00025072,0.00005892,-0.00008365,-0.00023194,0. 00000546,-0.00003479,-0.00012845,-0.00190783,-0.00187470,-0.00055757,0 .00744038,0.02086264,0.00084115,-0.07259147,-0.07252122,-0.00727934,-0 .00662918,-0.02481464,-0.00042364,-0.00260956,-0.00582317,-0.00116560, 0.07427931,-0.00001153,0.00006090,-0.00000139,-0.00001422,-0.00001437, 0.00000563,0.00000399,0.00000488,-0.00000724,-0.00000431,0.00000015,-0 .00000321,-0.00000172,0.00000061,0.00000082,0.00000074,-0.00000053,0.0 0000046,0.00000013,0.00000143,0.00000038,0.00000110,0.00000559,-0.0000 0062,-0.00005345,-0.00028577,0.00013545,-0.00002417,0.00007471,-0.0000 2735,0.00006381,-0.00008047,0.00009368,-0.00073841,0.00058593,-0.00025 347,-0.00214973,-0.02043385,-0.00286895,-0.07547038,-0.27489896,-0.020 80491,0.00015930,0.00200389,-0.00007174,-0.00306374,-0.00962816,-0.000 99790,0.07976533,0.30306922,0.00000127,-0.00002036,-0.00004467,-0.0000 0243,0.00000325,-0.00000348,-0.00000160,0.00000046,0.00000084,0.000001 57,-0.00000015,0.00000147,0.00000105,-0.00000071,-0.00000051,0.0000000 3,0.00000016,0.00000009,-0.00000098,0.00000035,-0.00000184,-0.00000077 ,-0.00000015,-0.00000187,-0.00010131,-0.00033683,0.00003782,0.00005756 ,0.00000648,0.00010343,0.00000210,-0.00002846,-0.00005645,-0.00040585, 0.00012730,0.00057388,-0.00309650,-0.01348367,-0.00231522,-0.00926198, -0.02381938,-0.05122240,-0.00395242,-0.01782323,-0.00164101,0.00911825 ,0.02884803,0.00456977,0.00666994,0.02621883,0.05086573,0.00080917,0.0 0060897,-0.00164648,-0.00078550,-0.00012900,0.00008949,0.00010690,0.00 009001,-0.00026331,-0.00012046,0.00000484,-0.00007594,-0.00001556,0.00 000890,0.00001541,-0.00001258,-0.00001928,0.00000629,0.00003226,-0.000 02614,-0.00000550,0.00002387,0.00003377,0.00001048,-0.00524373,-0.0008 4999,0.00015795,0.00004544,0.00018058,0.00005386,0.00016730,-0.0002197 6,-0.00018177,0.00198939,0.00604073,-0.03177565,-0.05140469,0.00512874 ,0.01490290,-0.00143361,-0.00287021,0.02410183,0.00111853,-0.00112636, -0.00036452,-0.00297137,0.00358279,0.00258492,0.00026670,0.00033724,0. 00009396,0.05790948,0.00006090,0.00024901,0.00012625,-0.00007410,-0.00 006306,0.00001806,0.00002202,-0.00001855,-0.00001991,-0.00001320,-0.00 000025,-0.00000819,-0.00000281,0.00000110,0.00000283,-0.00000937,-0.00 000254,-0.00000244,0.00001322,0.00000015,-0.00000640,0.00000453,-0.000 01428,0.00002560,0.00107776,0.00350478,0.00240119,-0.00013946,0.000321 58,-0.00108068,0.00015625,-0.00011882,0.00028678,-0.00306820,0.0033436 0,-0.00386328,0.00971683,-0.03544677,0.03610833,0.00373709,0.00616090, -0.01800100,-0.00041779,0.00005811,0.00048682,0.00251998,-0.00128093,- 0.00116999,-0.00071661,0.00029038,0.00121322,-0.00507929,0.04081570,0. 00065390,0.00040737,-0.00096144,-0.00047898,-0.00009307,0.00010656,0.0 0008254,0.00006607,-0.00017229,-0.00007788,0.00000291,-0.00004877,-0.0 0000906,0.00000518,0.00001121,-0.00000563,-0.00001241,0.00000600,0.000 02248,-0.00001548,-0.00001462,0.00001669,0.00003154,-0.00000774,-0.003 42826,-0.00146432,0.00127872,0.00010542,0.00007071,0.00019817,0.000177 71,-0.00011355,0.00007523,0.00257037,0.00219759,-0.01180195,0.01095040 ,0.02577555,-0.33822158,0.00009215,0.00260895,-0.01028727,0.00003993,- 0.00002064,0.00111191,0.00144510,-0.00193273,0.00018027,0.00014428,-0. 00023538,-0.00006348,-0.01139876,-0.02555725,0.35430376,0.00074857,-0. 00044858,-0.00096462,0.00028934,-0.00020976,-0.00019056,-0.00003381,-0 .00002072,0.00009198,0.00003739,0.00000111,0.00002914,-0.00000552,-0.0 0000003,0.00000174,0.00000232,0.00000586,-0.00000326,-0.00013442,0.000 08359,-0.00009265,-0.00001086,-0.00001518,0.00002440,0.00024885,-0.000 61723,-0.00009030,0.00005709,-0.00005015,0.00016810,0.00052082,-0.0001 3915,-0.00066480,-0.16281736,0.08399057,0.09306038,-0.02553018,0.01720 369,0.01733703,-0.00343193,-0.00099777,-0.00485846,-0.00136996,0.00100 167,0.00076558,0.00025428,-0.00016188,0.00015004,0.00042934,-0.0000300 6,-0.00003139,0.00094092,-0.00145238,0.00001875,0.18346217,-0.00033002 ,0.00051194,-0.00018281,-0.00027790,0.00000522,0.00002933,0.00001111,0 .00000120,-0.00006983,-0.00001381,-0.00000236,-0.00000145,0.00001018,0 .00000375,-0.00000102,0.00000305,-0.00000240,-0.00000280,0.00005900,-0 .00006181,0.00004969,-0.00001110,-0.00002261,0.00005066,-0.00707392,0. 00342836,0.00666202,-0.00019032,0.00052225,-0.00038437,0.00010712,0.00 057856,0.00160787,0.09763488,-0.09949309,-0.06768719,-0.01151496,-0.00 505911,-0.00246598,0.00127636,0.00326144,-0.00050366,0.00051273,0.0003 4369,-0.00024638,0.00054925,-0.00016609,-0.00014683,-0.00023895,0.0004 9838,0.00031352,-0.00039305,-0.00201650,0.00037972,-0.09680195,0.10347 288,0.00201864,-0.00078374,0.00121574,-0.00027608,0.00018339,0.0001750 7,-0.00002639,0.00006435,-0.00003629,-0.00002387,0.00000518,-0.0000306 8,-0.00004197,0.00000631,-0.00001416,-0.00000993,-0.00000554,0.0000013 4,-0.00006498,0.00004187,0.00024197,0.00002867,-0.00001032,0.00000890, 0.02018537,-0.01661585,-0.01858947,-0.00010197,0.00038942,0.00095562,- 0.00027188,0.00253825,-0.00617259,0.09638921,-0.06656471,-0.12957957,- 0.01092331,0.00868574,0.00857787,-0.00277159,-0.00114673,-0.00041991,- 0.00073367,0.00026788,0.00030435,-0.00040936,0.00005114,0.00013609,0.0 0023273,-0.00013862,-0.00018280,0.00030114,0.00070482,0.00131824,-0.10 206968,0.07261158,0.14265450,-0.07707314,-0.07590353,0.01003137,-0.000 33808,0.00167518,0.00000956,0.00052898,0.00086850,-0.00006642,0.000047 43,-0.00000760,0.00014548,0.00002853,0.00003524,-0.00000157,0.00021776 ,-0.00013661,0.00004470,0.00000872,-0.00029037,-0.00004514,0.00056537, -0.00005351,-0.00057240,-0.01305340,-0.03124180,0.00166448,-0.00587355 ,-0.00023576,-0.00238304,0.00150883,0.00027650,0.00072080,0.00156686,- 0.00010114,0.00107740,-0.00019316,-0.00009209,0.00007922,-0.00000388,- 0.00000400,0.00001173,-0.00000386,0.00001397,-0.00002507,0.00006210,-0 .00001735,-0.00002390,-0.00006643,0.00002047,0.00000056,-0.00003031,-0 .00002088,-0.00001571,0.00000860,0.00001631,-0.00022045,0.08579460,-0. 07830997,-0.27175713,0.02214103,-0.00259756,-0.00832086,0.00124344,-0. 00019569,0.00033615,-0.00056883,0.00016492,0.00034635,0.00006060,0.000 00980,0.00001007,0.00000850,0.00069742,0.00017424,0.00036592,-0.000017 95,0.00094810,0.00027082,-0.00002526,0.00110272,0.00187837,-0.00089998 ,-0.00142791,-0.00021362,-0.00026470,0.00148956,0.00019953,-0.00037574 ,0.00078851,0.00003552,0.00011340,0.00032639,0.00018975,0.00012786,0.0 0026284,-0.00014795,-0.00000842,-0.00001719,-0.00001205,-0.00001102,0. 00000868,-0.00000964,0.00003245,-0.00000215,-0.00000630,0.00001712,-0. 00000084,0.00000203,-0.00007463,-0.00002836,-0.00004217,-0.00005433,-0 .00004251,-0.00008664,0.08721259,0.29498282,0.01091749,0.02362849,-0.0 5290778,0.01039400,0.03199372,-0.00511086,0.00112156,0.00029815,0.0015 5008,0.00021479,-0.00039834,0.00013025,-0.00014384,-0.00001714,-0.0000 5251,-0.00056021,-0.00060408,0.00002593,0.00017356,-0.00064139,0.00167 375,-0.00056247,0.00230645,-0.00615190,-0.00443789,-0.01175014,0.00052 152,-0.00276027,0.00031439,-0.00021880,0.00033983,0.00067778,0.0002337 9,0.00047645,-0.00049910,0.00074520,-0.00021365,-0.00027005,-0.0000255 8,0.00001325,-0.00003328,0.00002885,0.00000570,0.00000427,-0.00001547, 0.00003496,-0.00000152,-0.00001622,-0.00010236,0.00001668,-0.00000574, -0.00000899,0.00000669,-0.00000621,0.00005308,-0.00006489,-0.00004588, -0.00858904,-0.02708131,0.05790744,-0.13250464,0.08438140,0.07928021,0 .00021020,-0.00114455,-0.00092025,0.00079176,-0.00057730,-0.00065462,0 .00014494,-0.00013634,0.00010951,0.00034480,0.00012301,0.00018844,0.00 002993,-0.00002631,-0.00000910,0.00055405,0.00001612,-0.00059534,-0.00 002270,-0.00004627,0.00016798,-0.02105012,0.02011084,0.01669835,0.0015 7647,-0.00044655,0.00030293,-0.00599649,-0.00037608,-0.00257699,0.0006 8730,-0.00021211,0.00203864,0.00034813,-0.00010174,-0.00007488,-0.0001 1072,-0.00006237,0.00008313,0.00002878,0.00002482,-0.00013279,0.000186 98,0.00005258,-0.00012177,0.00000014,-0.00002032,0.00001952,-0.0000786 5,-0.00004444,-0.00007330,0.00044366,-0.00017875,-0.00106290,0.0069295 2,-0.00601066,-0.00669705,0.14753916,0.08483137,-0.13901983,-0.0801657 7,-0.00562603,0.00547561,0.00625352,-0.00029802,0.00034084,-0.00021057 ,-0.00029186,0.00003544,-0.00006264,-0.00019787,-0.00000638,-0.0003106 1,0.00007467,-0.00001403,0.00001890,0.00002859,0.00100822,0.00224803,- 0.00029861,0.00100561,-0.00069700,-0.00163921,0.00088265,0.00112844,0. 00032382,0.00088148,0.00056397,-0.00040519,0.00148967,0.00013005,0.000 18882,0.00009744,-0.00033928,-0.00026303,0.00000508,0.00027834,-0.0000 6880,0.00000359,-0.00006705,-0.00001699,0.00000947,0.00000321,-0.00000 813,0.00000165,0.00001004,-0.00000334,-0.00000428,0.00000191,0.0000706 0,-0.00000658,0.00004138,0.00004685,0.00002163,0.00049971,0.01852246,- 0.01827404,-0.01759647,-0.09517922,0.14630200,0.07930132,-0.07991605,- 0.12194604,0.01878071,-0.02020625,-0.02071202,0.00138365,-0.00072133,0 .00137829,-0.00006819,0.00039649,0.00035226,-0.00101341,0.00040116,0.0 0010330,-0.00014862,-0.00001653,-0.00003555,-0.00041708,0.00225769,-0. 00634522,-0.00005646,0.00030849,0.00157084,-0.00712608,0.00743211,0.00 557003,0.00070961,0.00001031,0.00031049,-0.00246942,0.00020528,-0.0004 1317,-0.00069404,0.00055647,0.00117795,-0.00004879,-0.00005724,0.00031 226,-0.00012281,0.00000839,-0.00010317,-0.00001053,0.00002837,-0.00004 486,0.00007530,-0.00000600,-0.00003204,0.00001101,-0.00001180,0.000008 42,0.00006314,-0.00000829,0.00001967,0.00017416,-0.00023896,0.00004532 ,-0.00247176,0.00156335,0.00175492,-0.08593477,0.08790566,0.13704068,0 .00101026,0.00122655,-0.00043314,-0.00045057,-0.00012696,0.00003103,0. 00006796,0.00006839,-0.00015250,-0.00007229,-0.00000220,-0.00004865,-0 .00001329,0.00000417,0.00000807,-0.00002917,-0.00002521,-0.00001365,0. 00000300,-0.00000566,0.00000364,-0.00002943,-0.00004323,0.00004192,0.0 0045135,-0.00026168,0.00261263,0.00060373,0.00046530,-0.00140149,0.000 03803,-0.00062110,-0.00047442,-0.04058198,-0.00815465,0.00474418,-0.01 886488,-0.02317546,-0.00451856,0.00037450,0.00056385,0.00033411,0.0009 3052,0.00020224,-0.00020425,0.00020231,-0.00011949,-0.00019944,-0.0009 0886,0.00098075,0.00023994,0.00071332,0.00091546,0.00012822,0.00434283 ,0.01689960,0.00026336,-0.00073494,-0.00006534,-0.00083831,-0.00005203 ,-0.00004472,0.00005461,0.06448467,0.00121721,0.00102968,-0.00193724,- 0.00102387,-0.00019617,0.00014892,0.00016661,0.00018095,-0.00034690,-0 .00017470,0.00000451,-0.00011181,-0.00002761,0.00000980,0.00001852,-0. 00003664,-0.00004387,-0.00000154,0.00004144,-0.00002176,-0.00002363,0. 00003895,0.00002452,0.00003532,-0.00425525,-0.01603911,0.00804864,0.00 076671,0.00194320,0.00060151,0.00034375,0.00094726,-0.00217492,0.02917 695,-0.05317861,0.01691118,-0.05414715,-0.02673673,-0.02026567,0.00208 834,-0.00052970,-0.00109614,0.00110742,0.00008040,-0.00046346,0.000795 76,0.00025606,-0.00010586,0.00417189,0.00013124,-0.00003530,0.00052509 ,0.00175189,0.00053399,-0.00355004,-0.00972925,0.00018132,-0.00054139, 0.00001357,-0.00052212,-0.00007592,-0.00013908,0.00015571,-0.00098814, 0.04246176,0.00078446,0.00065463,0.00055983,0.00015817,-0.00008726,-0. 00013169,-0.00005258,-0.00007281,0.00005846,0.00002933,0.00000137,0.00 001230,0.00000285,-0.00000256,-0.00000303,-0.00002641,-0.00000137,-0.0 0002076,-0.00000108,0.00000589,-0.00001057,-0.00005611,-0.00015800,0.0 0009180,0.00613907,0.02394113,-0.00484895,-0.00028522,0.00241953,-0.00 459807,0.00023654,0.00002021,0.00055357,0.00291876,-0.00145056,-0.0393 7359,-0.00592263,-0.00929150,-0.00357289,-0.00006435,-0.00022380,0.000 38442,0.00032160,0.00002185,-0.00017685,0.00014959,0.00000703,-0.00006 583,0.00019347,-0.00002466,0.00001500,0.00066692,0.00095350,0.00003382 ,-0.00357835,-0.01136699,-0.00067889,-0.00078578,-0.00035467,-0.000078 50,0.00007217,-0.00018222,0.00000980,-0.00168969,-0.01298240,0.0821415 8,-0.00059657,-0.00101895,-0.00009915,0.00035941,0.00028150,0.00007333 ,-0.00001422,-0.00004598,0.00008320,0.00003211,0.00000366,0.00001650,0 .00000484,-0.00000309,-0.00000125,0.00001304,0.00001264,0.00001526,-0. 00000630,-0.00000959,-0.00002166,0.00000055,0.00005518,-0.00011571,0.0 0006814,0.00076829,-0.00125989,-0.00007115,-0.00029308,0.00042246,-0.0 0017062,0.00011833,0.00039666,-0.00334702,-0.01848248,-0.00334070,0.00 713010,0.00402661,0.00409261,-0.00143235,0.00083970,-0.00023458,-0.000 55726,-0.00069700,-0.00001811,-0.00025841,-0.00039939,0.00012618,0.001 55042,-0.00140232,-0.00061115,0.00000017,-0.00004037,-0.00027778,-0.00 003920,-0.00176674,-0.00011444,-0.00046443,0.00077432,0.00067518,0.000 07500,0.00010919,0.00000264,-0.01022672,0.01418100,-0.00236897,0.06029 159,-0.00053765,0.00025956,0.00154095,0.00068605,0.00000814,-0.0002942 3,-0.00018173,-0.00013801,0.00031144,0.00017275,-0.00001246,0.00012453 ,0.00003197,-0.00000932,-0.00002565,0.00003165,0.00004109,-0.00002166, -0.00005161,0.00003370,0.00007254,-0.00004974,-0.00007587,0.00007357,0 .00187235,0.00489349,-0.00414152,-0.00060544,-0.00114640,0.00074821,-0 .00024079,0.00002769,0.00100394,-0.04157455,-0.06651372,-0.01409170,0. 03355696,0.01238288,0.01476102,-0.00066947,0.00036692,0.00012394,-0.00 090549,-0.00007365,0.00022625,-0.00050862,-0.00022649,0.00015617,-0.00 102674,-0.00122660,-0.00005838,-0.00044281,-0.00069016,-0.00068268,0.0 0131205,0.00025326,-0.00058685,-0.00013755,-0.00070236,-0.00002439,0.0 0006960,-0.00009989,-0.00009025,0.01106047,0.04647691,-0.01070268,0.01 731403,0.10925805,-0.00076928,-0.00101728,-0.00061040,-0.00003558,0.00 035937,0.00042789,0.00014250,0.00004212,-0.00012672,-0.00009974,0.0000 1541,-0.00008392,-0.00003118,0.00001564,0.00002188,0.00000728,-0.00001 610,0.00004398,0.00002119,-0.00003956,-0.00005459,0.00002195,0.0001666 1,-0.00027915,-0.00126339,-0.00211901,0.00080401,0.00008796,-0.0000681 7,0.00042392,-0.00005274,-0.00064028,0.00009004,0.00590044,0.00707907, 0.00756834,-0.00575280,-0.00240399,-0.00333600,0.00023718,-0.00000497, 0.00054850,0.00024318,0.00017554,0.00001187,0.00006412,0.00005168,-0.0 0004049,-0.00083876,0.00026084,-0.00050316,0.00012162,-0.00002733,0.00 038910,-0.00006153,0.00074328,0.00011613,0.00175233,0.00043271,0.00059 365,-0.00009282,0.00054320,-0.00000817,-0.00275992,-0.01311541,-0.0230 4644,-0.01899271,-0.07506156,0.36428523,-0.00026125,-0.00018695,-0.000 40016,-0.00001712,0.00010685,0.00010543,0.00003481,0.00000861,-0.00002 737,-0.00002393,0.00000174,-0.00001604,-0.00000789,0.00000610,0.000004 61,0.00000083,-0.00000946,0.00000977,0.00000568,-0.00001070,-0.0000156 5,0.00000110,0.00002971,-0.00006810,-0.00019512,-0.00010856,0.00006766 ,0.00002412,0.00005043,-0.00000395,0.00006514,0.00011885,-0.00013716,0 .00118854,-0.00042347,-0.00021365,-0.00187269,-0.00200664,-0.00001513, 0.00005882,-0.00039682,-0.00035641,0.00008729,0.00002610,-0.00000886,0 .00012675,0.00009534,-0.00004558,0.00044976,0.00040083,0.00037056,-0.0 0012876,-0.00000403,-0.00001341,-0.00008079,-0.00036725,-0.00002945,0. 00061935,-0.00029676,0.00063599,-0.00002646,0.00010402,0.00000529,-0.0 0246256,-0.00323886,0.00318371,-0.07914811,-0.00305666,0.01167375,0.49 256514,0.00003436,-0.00005449,-0.00022010,-0.00007836,-0.00000083,0.00 002619,0.00001626,0.00001286,-0.00003688,-0.00001931,0.00000250,-0.000 01617,-0.00000286,0.00000065,0.00000323,-0.00000173,-0.00000257,0.0000 0425,0.00000341,-0.00000479,-0.00000760,0.00000430,0.00000854,-0.00000 282,-0.00010111,-0.00025879,0.00009628,0.00003752,0.00016188,-0.000053 01,0.00001896,0.00009315,-0.00003524,0.00154446,0.00079639,0.00007388, -0.00214295,-0.00281247,0.00015118,0.00008171,-0.00048631,-0.00007913, 0.00021217,0.00017421,0.00001015,0.00016562,0.00012860,-0.00007818,-0. 00100313,0.00062797,0.00012106,-0.00018120,0.00005147,-0.00037904,-0.0 0001744,-0.00024485,-0.00012718,0.00006315,-0.00019813,0.00016417,-0.0 0002161,-0.00002877,0.00001027,-0.00283534,-0.01596505,0.01555960,-0.0 0549438,-0.09544919,0.04566491,-0.00254119,0.50311816,-0.00007470,0.00 034369,0.00099136,0.00031497,-0.00009507,-0.00028397,-0.00012406,-0.00 006527,0.00017274,0.00010662,-0.00001202,0.00008365,0.00002575,-0.0000 1227,-0.00001946,0.00000627,0.00002032,-0.00002290,-0.00002372,0.00002 706,0.00004457,-0.00002937,-0.00009276,0.00012456,0.00136313,0.0024735 0,-0.00185244,-0.00024206,-0.00041736,0.00001947,-0.00003153,0.0002532 4,0.00011248,-0.01946007,-0.02392577,-0.00626278,0.01626724,0.00698800 ,0.01014040,0.00008098,0.00021789,-0.00046453,-0.00065894,-0.00026475, 0.00007166,-0.00039700,-0.00026077,0.00016112,0.00213021,0.00006702,-0 .00037833,-0.00030668,-0.00011699,-0.00116242,0.00081743,0.00024835,-0 .00017863,-0.00058129,0.00018751,-0.00081622,0.00009862,-0.00020041,-0 .00002998,0.01186654,0.04824163,-0.00171553,0.00903035,0.03767690,-0.2 4776104,-0.00161201,-0.00738834,0.46742926,-0.00002212,-0.00002476,-0. 00002485,-0.00000779,0.00000443,0.00001204,0.00000344,0.00000202,-0.00 000528,-0.00000312,0.00000110,-0.00000409,0.00000009,-0.00000117,0.000 00073,-0.00000006,0.00000059,0.00000223,0.00000168,-0.00000155,-0.0000 0334,0.00000247,0.00000571,-0.00000485,-0.00006331,-0.00018158,0.00005 753,0.00001733,0.00002748,0.00000716,-0.00000372,-0.00000193,-0.000006 45,0.00086678,0.00135277,0.00041502,-0.00056713,-0.00005468,-0.0003543 5,0.00022238,-0.00020474,-0.00012109,0.00003683,0.00003803,0.00000234, 0.00003241,0.00004922,-0.00000251,-0.00021373,0.00016027,0.00003649,0. 00002133,0.00000381,0.00002398,-0.00002105,0.00000534,-0.00001308,0.00 003046,0.00000295,0.00001499,-0.00000010,0.00000258,-0.00000062,-0.000 74093,-0.00299672,0.00025880,0.01170803,-0.00170831,-0.00947877,-0.109 57372,0.08747995,-0.00739236,0.11338272,-0.00001875,0.00008782,0.00016 087,0.00006428,-0.00002714,-0.00006620,-0.00002741,-0.00001373,0.00003 699,0.00002330,-0.00000312,0.00001969,0.00000426,-0.00000061,-0.000004 02,0.00000252,0.00000446,-0.00000656,-0.00000767,0.00000668,0.00001375 ,-0.00000433,-0.00002008,0.00003155,0.00020424,0.00032862,-0.00028102, -0.00002944,-0.00004503,-0.00000130,-0.00000755,0.00003869,0.00005208, -0.00219816,-0.00166335,-0.00105910,0.00273381,0.00202706,0.00032716,0 .00000537,0.00020462,0.00002189,-0.00012688,-0.00005656,0.00000462,-0. 00009366,-0.00004071,0.00004559,0.00018255,-0.00001923,0.00004772,0.00 005317,-0.00013513,0.00013808,0.00007210,0.00012327,-0.00002718,-0.000 15261,-0.00000392,-0.00015733,0.00001937,-0.00004711,-0.00000458,0.002 76041,0.00602359,0.00114168,-0.00115478,-0.01048571,0.02454160,0.08779 012,-0.18470824,0.01343848,-0.10165754,0.21032022,-0.00006574,-0.00012 601,-0.00020030,-0.00004956,0.00003960,0.00008077,0.00003027,0.0000137 1,-0.00003425,-0.00002327,0.00000298,-0.00001860,-0.00000517,0.0000019 8,0.00000413,-0.00000145,-0.00000507,0.00000662,0.00000714,-0.00000731 ,-0.00001321,0.00000834,0.00002741,-0.00003936,-0.00035937,-0.00063335 ,0.00031522,0.00005827,0.00003099,0.00008413,0.00000248,-0.00005184,-0 .00003122,0.00382601,0.00349849,0.00183313,-0.00329281,-0.00168643,-0. 00129633,-0.00012306,-0.00015814,0.00004849,0.00011379,0.00003235,-0.0 0001466,0.00008096,0.00004747,-0.00003816,-0.00002585,-0.00001569,-0.0 0003397,0.00003482,0.00006595,0.00008636,-0.00011162,-0.00004400,0.000 01586,0.00020787,0.00000519,0.00017958,-0.00001739,0.00007082,0.000003 20,-0.00422670,-0.00730993,-0.00207504,-0.01357184,0.04076630,-0.02285 598,-0.01083734,0.01739351,-0.05057845,0.01597608,-0.03400830,0.066175 86,-0.00000672,0.00010408,0.00017693,0.00005124,-0.00002259,-0.0000531 1,-0.00002444,-0.00001355,0.00003009,0.00002021,-0.00000096,0.00001340 ,0.00000605,-0.00000421,-0.00000325,0.00000205,0.00000678,-0.00000201, -0.00000287,0.00000404,0.00000560,-0.00000365,-0.00001580,0.00002328,0 .00014866,0.00022611,-0.00026760,-0.00002185,-0.00005416,0.00002206,0. 00000052,0.00004685,-0.00000055,-0.00175849,-0.00154024,-0.00071195,0. 00201191,0.00142568,0.00054944,0.00011475,0.00007143,-0.00007875,-0.00 009464,-0.00004664,0.00000486,-0.00006943,-0.00004481,0.00003968,0.000 15203,-0.00010063,0.00010860,0.00000918,-0.00003571,0.00009933,0.00003 105,-0.00002612,0.00001111,-0.00008771,0.00004927,-0.00020568,0.000021 66,-0.00004541,-0.00000642,0.00070498,0.00543483,0.00036574,0.00812249 ,-0.01020113,0.02249990,-0.22569683,-0.02745261,0.03053176,-0.02165753 ,-0.00045846,0.00111681,0.25312625,-0.00004034,0.00001215,0.00003864,0 .00004536,0.00000808,-0.00001993,-0.00001176,-0.00000790,0.00001972,0. 00001121,-0.00000067,0.00000755,0.00000281,-0.00000187,-0.00000160,0.0 0000162,0.00000309,-0.00000025,-0.00000191,0.00000121,0.00000205,-0.00 000342,-0.00000510,0.00000196,0.00006045,0.00005249,-0.00013189,-0.000 00144,-0.00002981,0.00002046,0.00000313,0.00003488,-0.00001195,-0.0012 8835,-0.00050834,-0.00034725,0.00123770,0.00111170,0.00000654,0.000181 37,-0.00002800,-0.00011640,-0.00005922,-0.00001899,0.00000232,-0.00004 893,-0.00001320,0.00003269,0.00025103,0.00011528,0.00009571,0.00003395 ,-0.00002954,0.00016286,0.00009294,0.00006591,-0.00001336,-0.00002047, 0.00001063,0.00000329,0.00001336,-0.00001662,-0.00000229,-0.00019703,0 .00241982,0.00054941,-0.01063726,0.00000229,0.01257922,-0.02855438,-0. 05802778,0.00590006,0.02765250,0.00380350,-0.00507580,0.03757066,0.057 22651,0.00003777,-0.00005198,-0.00012429,-0.00005859,0.00001035,0.0000 4339,0.00002192,0.00001374,-0.00003038,-0.00001888,0.00000125,-0.00001 335,-0.00000519,0.00000308,0.00000306,-0.00000187,-0.00000511,0.000001 92,0.00000322,-0.00000296,-0.00000444,0.00000341,0.00001434,-0.0000180 0,-0.00021711,-0.00044038,0.00029632,0.00003482,0.00003321,0.00003813, -0.00001175,-0.00008802,0.00002424,0.00237224,0.00282640,0.00130334,-0 .00249171,-0.00160011,-0.00109443,-0.00007143,0.00002557,0.00021364,0. 00010946,0.00005739,0.00000081,0.00005156,0.00002027,-0.00003502,-0.00 062952,-0.00011476,-0.00011310,0.00003513,0.00011677,0.00012756,-0.000 10667,0.00002047,0.00004398,0.00006527,0.00000261,0.00008351,-0.000021 69,0.00003812,0.00000444,-0.00015867,-0.00715703,-0.00153452,0.0350910 7,0.01876159,-0.02810351,0.03600022,0.00608290,-0.05734085,-0.00049325 ,-0.00249637,0.00414287,-0.05365368,-0.01525729,0.07559875,0.00000692, -0.00001499,-0.00004971,-0.00001453,0.00000686,0.00001063,0.00000530,0 .00000192,-0.00000753,-0.00000462,0.00000085,-0.00000400,-0.00000162,0 .00000079,0.00000105,0.00000052,0.00000043,0.00000128,-0.00000022,-0.0 0000148,-0.00000043,0.00000173,0.00000547,-0.00000622,-0.00009962,-0.0 0023974,0.00014154,0.00001503,0.00003795,-0.00001926,0.00000037,-0.000 03367,-0.00002626,0.00053561,0.00219128,0.00060702,-0.00031526,0.00097 347,-0.00138520,-0.00009097,0.00037889,0.00020350,0.00001228,-0.000015 11,-0.00001355,-0.00002912,-0.00005260,-0.00000696,-0.00032408,-0.0001 4251,0.00012394,-0.00014023,-0.00040897,0.00027843,0.00008671,0.000340 87,-0.00003808,0.00002442,0.00000034,0.00001876,-0.00000236,0.00001243 ,0.00000276,0.00029220,-0.00285694,0.00021359,0.00877475,0.00580187,-0 .00461216,-0.07643085,-0.04878508,-0.03592022,0.00644165,0.01315277,0. 00993427,-0.01429358,-0.02568064,-0.01693515,0.07566872,0.00003739,-0. 00000759,-0.00009137,-0.00003866,0.00000370,0.00002159,0.00001141,0.00 000505,-0.00001812,-0.00001025,0.00000118,-0.00000811,-0.00000273,0.00 000161,0.00000217,-0.00000037,-0.00000084,0.00000144,0.00000151,-0.000 00258,-0.00000348,0.00000279,0.00000696,-0.00000903,-0.00019417,-0.000 22061,0.00026926,0.00004101,0.00009679,-0.00005211,0.00000643,-0.00003 115,-0.00000518,0.00339515,0.00440907,0.00066094,-0.00229543,-0.000265 67,-0.00251252,-0.00001353,0.00028636,0.00009747,0.00006326,-0.0000206 0,-0.00001889,0.00005023,-0.00000538,-0.00001889,-0.00011494,-0.000175 36,0.00004341,-0.00001164,-0.00046090,0.00055559,-0.00027336,-0.000045 66,0.00009170,0.00001667,0.00000363,0.00001039,-0.00000607,0.00001856, 0.00000268,-0.00109831,-0.00482006,0.00136115,0.00649424,0.01963227,-0 .00171363,-0.04897224,-0.14924023,-0.07242017,-0.01006780,-0.02350385, -0.01534424,-0.00325087,-0.00488361,-0.00289923,0.05564999,0.15828344, -0.00011914,-0.00012901,-0.00015375,-0.00001420,0.00003255,0.00004023, 0.00001330,0.00000532,-0.00001454,-0.00001000,0.00000179,-0.00000826,- 0.00000353,0.00000246,0.00000216,0.00000318,-0.00000063,0.00000447,-0. 00000046,-0.00000413,-0.00000188,0.00000501,0.00001942,-0.00002425,-0. 00039461,-0.00090642,0.00012917,0.00004956,-0.00003612,0.00021849,-0.0 0001514,-0.00001519,0.00002055,0.00343585,0.00377594,0.00197237,-0.002 59177,-0.00106682,-0.00167502,-0.00009003,-0.00002622,0.00011839,0.000 07141,0.00003033,-0.00000982,0.00005498,0.00003488,-0.00001095,-0.0001 4855,-0.00015977,-0.00009151,0.00019481,0.00017387,0.00044093,-0.00012 392,0.00004838,0.00006373,0.00018735,-0.00007431,0.00014558,-0.0000109 6,0.00004179,0.00000188,-0.00274239,-0.01022834,-0.00195758,-0.0084296 6,-0.00812002,-0.04920937,-0.03833020,-0.07697125,-0.10866982,0.001061 79,-0.00175704,0.00395650,-0.00047051,0.00163119,0.00623768,0.04731903 ,0.09161011,0.14809124,0.00048135,-0.00016936,-0.00003508,-0.00028011, -0.00002234,0.00016885,0.00009068,0.00004164,-0.00014579,-0.00008423,0 .00000857,-0.00006894,-0.00001798,0.00000549,0.00001513,-0.00001618,-0 .00001329,0.00000977,0.00002260,-0.00001767,-0.00004706,0.00002484,0.0 0002727,-0.00003383,0.00076528,0.00135953,0.00282894,0.00045336,0.0004 9828,-0.00069787,0.00009423,-0.00035457,-0.00032211,-0.01618964,-0.025 72290,-0.00551938,-0.00079281,0.01622640,0.00519921,0.00190514,0.00301 326,-0.00026452,0.00094012,-0.00003827,0.00040338,0.00002812,0.0003290 0,-0.00030808,0.00015450,0.00133353,0.00062101,-0.00178850,-0.00670025 ,-0.00107090,0.00157115,0.00175902,-0.00022714,-0.00001867,0.00000559, 0.00003017,-0.00006821,0.00007102,0.00002477,0.00094800,0.01385726,-0. 00086364,-0.00179826,-0.01001144,0.00206799,0.00069873,0.00101643,-0.0 0578584,0.00010670,-0.00113104,0.00131409,-0.00080529,-0.00061294,0.00 104907,-0.00011915,0.00058027,0.00109880,0.01369424,0.00090324,0.00029 446,-0.00020027,-0.00049079,-0.00004198,0.00023381,0.00015318,0.000059 08,-0.00023757,-0.00013895,0.00001010,-0.00010743,-0.00003452,0.000009 69,0.00002677,-0.00002670,-0.00001927,0.00001492,0.00003257,-0.0000228 8,-0.00006609,0.00001316,0.00005582,-0.00007341,0.00158739,0.00435842, 0.00532750,-0.00004959,0.00158093,-0.00310692,0.00027608,-0.00030190,- 0.00019567,-0.02807224,-0.02988238,-0.01067405,0.02949726,0.02551826,0 .01368664,-0.00478485,-0.02506226,-0.00212420,-0.00021812,0.00036116,- 0.00012307,-0.00020132,0.00102622,0.00048772,0.00236696,-0.00070213,-0 .00143682,-0.00527601,-0.01623631,-0.00242879,0.00102957,0.00379448,-0 .00021594,0.00023559,-0.00002886,0.00023708,-0.00014450,0.00007767,0.0 0003715,0.00261731,0.02364424,0.00026447,-0.00353329,-0.01678643,0.003 55606,0.00143527,0.00230612,-0.01081168,0.00011205,-0.00219501,0.00246 938,-0.00162583,-0.00129611,0.00208518,-0.00032445,0.00093548,0.002087 24,0.00466152,0.02854341,0.00012242,-0.00061156,0.00011120,-0.00007460 ,-0.00001113,0.00011078,0.00004434,0.00002036,-0.00005230,-0.00003493, 0.00000591,-0.00002998,-0.00000918,0.00000259,0.00000681,-0.00000427,- 0.00000552,0.00000579,0.00001381,-0.00000314,-0.00001377,0.00003053,0. 00001582,-0.00000826,-0.00080488,-0.00047716,0.00036143,0.00034332,-0. 00073008,0.00117789,0.00004673,-0.00018154,-0.00006698,-0.00436557,-0. 00804501,-0.00032787,0.00383236,0.00919728,-0.01463652,-0.00192534,-0. 00772456,-0.00085054,0.00007980,0.00010831,-0.00007686,-0.00047876,-0. 00041223,0.00092263,0.00095700,-0.00106232,0.00048311,0.00259294,0.007 17107,0.00306025,0.00025602,0.00064227,0.00005418,-0.00021655,0.000010 61,-0.00012238,-0.00006289,0.00005492,0.00000647,-0.00046647,0.0030009 4,0.00002812,-0.00056784,-0.00244578,0.00069443,0.00007349,0.00003335, -0.00181394,0.00003569,-0.00015275,0.00029682,-0.00014509,-0.00007566, 0.00024826,0.00016894,0.00038703,0.00038336,0.00055899,0.00128799,0.01 004787\\0.00000005,-0.00000529,-0.00000380,0.00000110,-0.00001070,-0.0 0000549,0.00000184,-0.00001498,-0.00000707,0.00000263,-0.00001875,-0.0 0000820,0.00000001,-0.00001411,-0.00001022,0.00000348,-0.00001544,-0.0 0000403,0.00000295,-0.00001174,-0.00000239,-0.00000047,-0.00001039,-0. 00000856,-0.00000076,-0.00000085,-0.00000231,-0.00000244,-0.00000059,- 0.00000546,0.00000100,-0.00000202,0.00000068,-0.00000171,0.00000381,-0 .00000050,-0.00000286,0.00000906,0.00000086,-0.00000030,0.00000882,0.0 0000509,-0.00000130,0.00001224,0.00000616,0.00000002,0.00000528,0.0000 0412,0.00000131,0.00000746,0.00000819,-0.00000375,0.00001254,0.0000013 3,-0.00000351,0.00000515,-0.00000343,0.00000158,-0.00000553,-0.0000006 9,-0.00000184,-0.00000428,-0.00000693,0.00000003,0.00000420,0.00000306 ,0.00000286,0.00000269,0.00000786,0.00000193,0.00000704,0.00000899,0.0 0000313,0.00000891,0.00001299,0.00000177,0.00000659,0.00000846,-0.0000 0035,0.00001046,0.00000686,-0.00000639,0.00001042,-0.00000556\\\@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 47 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 1.8 seconds. File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 20 11:10:25 2020.